####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dcl005-ccdc
_audit_block_doi                 10.5517/ccdc.csd.cc1n8dz9
_database_code_depnum_ccdc_archive 'CCDC 1527431'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1093/nar/gkz352 2019
_audit_update_record             
;
2017-01-13 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C200 H129 Ca4 N32 O62, Ca0.5 O4'
_chemical_formula_sum            'C200 H129 Ca4.50 N32 O66'
_chemical_formula_weight         4216.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.852(4)
_cell_length_b                   21.727(4)
_cell_length_c                   31.330(6)
_cell_angle_alpha                83.61(3)
_cell_angle_beta                 75.07(3)
_cell_angle_gamma                77.15(3)
_cell_volume                     13349(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.708
_cell_measurement_theta_min      5.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 1.36 (Rigaku, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular rods'
_exptl_crystal_F_000             4342
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60918
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        54.239
_diffrn_reflns_theta_max         54.239
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku PILATUS 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku FRX'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15607
_reflns_number_total             30907
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2353
_refine_ls_number_reflns         30907
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1328
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3557
_refine_ls_wR_factor_ref         0.3866
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 C2C-C1C
 1.54 with sigma of 0.02
 C5C-C27B
 1.54 with sigma of 0.02
 C6C-C5C
 1.54 with sigma of 0.02
 C14C-C13C
 1.54 with sigma of 0.02
 C23C-C103
 1.54 with sigma of 0.02
 C22C-C21C
 1.54 with sigma of 0.02
3. Rigid bond restraints
 O17C, C18C, O18C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O18C, C18C, O17C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21C, C22C, O22C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30C, C30C, O29C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7C, C8C, O8C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1C \\sim O2C \\sim C2C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3C \\sim O4C \\sim C4C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O5C \\sim O6C \\sim C6C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O7C \\sim O8C \\sim C8C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O9C \\sim O10C \\sim C10C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O13C \\sim O14C \\sim C14C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O21C \\sim O22C \\sim C22C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O29C \\sim O30C \\sim C30C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O26C \\sim C26C \\sim O25C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O7C) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(O8C) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O18C) \\sim Ueq, Uanis(C18C) \\sim Ueq, Uanis(O17C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O22C) \\sim Ueq, Uanis(C22C) \\sim Ueq, Uanis(O21C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O30C) \\sim Ueq, Uanis(O29C) \\sim Ueq, Uanis(C30C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O14D) \\sim Ueq, Uanis(O12D) \\sim Ueq, Uanis(O32C) \\sim Ueq,
Uanis(O13D) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O14C) \\sim Ueq, Uanis(C14C) \\sim Ueq, Uanis(O13C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: Ca1D(0.5) Ca3D(0.5) Ca6D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AC,H1AD), C1C(H1CA,H1CB), C3C(H3CA,H3CB), C4A(H4AA,H4AB), C5C(H5CA,
 H5CB), C7A(H7AA,H7AB), C7C(H7CA,H7CB), C9C(H9CA,H9CB), C10A(H10B,H10C),
 C11C(H11C,H11D), C13A(H13B,H13C), C13C(H13D,H13E), C15C(H15B,H15C), C16A(H16B,
 H16C), C17C(H17A,H17C), C19A(H19A,H19B), C19C(H19C,H19D), C21C(H21A,H21C),
 C22A(H22A,H22C), C23C(H23A,H23B), C25C(H25A,H25B), C27C(H27A,H27B), C29C(H29A,
 H29C), C31C(H31A,H31B)
6.b Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N3A(H3A), N4A(H4A), N5A(H5A), N6A(H6A), N7A(H7A), N8A(H8A),
 N9A(H9A), N10A(H10A), N11A(H11A), N12A(H12A), N13A(H13A), N14A(H14A),
 N15A(H15A), N16A(H16A), C2B(H2B), C3B(H3B), C4B(H4B), C8B(H8B), C11B(H11B),
 C12B(H12B), C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B), C22B(H22B),
 C26B(H26B), C29B(H29B), C30B(H30B), C35B(H35B), C36B(H36B), C38B(H38B),
 C39B(H39B), C40B(H40B), C44B(H44B), C47B(H47B), C48B(H48B), C53B(H53B),
 C54B(H54B), C56B(H56B), C57B(H57B), C58B(H58B), C62B(H62B), C65B(H65B),
 C66B(H66B), C71B(H71B), C72B(H72B), C74B(H74B), C75B(H75B), C76B(H76B),
 C80B(H80B), C83B(H83B), C84B(H84B), C89B(H89B), C90B(H90B), C92B(H92B),
 C93B(H93B), C94B(H94B), C98B(H98B), C101(H101), C102(H102), C107(H107),
 C108(H108), C110(H110), C111(H111), C112(H112), C116(H116), C119(H119),
 C120(H120), C125(H125), C126(H126), C128(H128), C129(H129), C130(H130),
 C134(H134), C137(H137), C138(H138), C143(H143), C144(H144)
6.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB)
6.d Naphthalene refined as free rotating group:
 C1B(C2B,C3B,C4B,C5B,C6B,N1B,C7B,C8B,C9B), C10B(C11B,C12B,C13B,C14B,C15B,N2B,
 C16B,C17B,C18B), C19B(C20B,C21B,C22B,C23B,C24B,N3B,C25B,C26B,C27B), C28B(C29B,
 C30B,C31B,C32B,C33B,N4B,C34B,C35B,C36B), C37B(C38B,C39B,C40B,C41B,C42B,N5B,
 C43B,C44B,C45B), C46B(C47B,C48B,C49B,C50B,C51B,N6B,C52B,C53B,C54B), C55B(C56B,
 C57B,C58B,C59B,C60B,N7B,C61B,C62B,C63B), C64B(C65B,C66B,C67B,C68B,C69B,N8B,
 C70B,C71B,C72B), C73B(C74B,C75B,C76B,C77B,C78B,N9B,C79B,C80B,C81B), C82B(C83B,
 C84B,C85B,C86B,C87B,N10B,C88B,C89B,C90B), C91B(C92B,C93B,C94B,C95B,C96B,N11B,
 C97B,C98B,C99B), C100(C101,C102,C103,C104,C105,N12B,C106,C107,C108), C109(C110,
 C111,C112,C113,C114,N13B,C115,C116,C117), C118(C119,C120,C121,C122,C123,N14B,
 C124,C125,C126), C127(C128,C129,C130,C131,C132,N15B,C133,C134,C135), C136(C137,
 C138,C139,C140,C141,N16B,C142,C143,C144)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1D Ca 0.10602(18) 0.88743(17) 0.10807(11) 0.0737(9) Uani 0.5 1 d . . P . .
Ca2D Ca 0.50314(12) 0.59107(9) 0.48103(7) 0.0963(6) Uani 1 1 d . . . . .
Ca3D Ca 1.01056(19) 0.07372(16) 0.12953(13) 0.0808(10) Uani 0.5 1 d . . P . .
Ca4D Ca 0.85028(12) -0.08533(11) 0.26130(7) 0.0972(7) Uani 1 1 d . . . . .
Ca5D Ca 0.79114(12) -0.20255(10) 0.36135(7) 0.0964(7) Uani 1 1 d . . . . .
O1A O 0.5259(3) 0.9995(3) 0.0788(2) 0.0944(18) Uani 1 1 d . . . . .
O1C O 0.1975(8) 0.9080(11) 0.1347(6) 0.264(8) Uani 1 1 d . U . . .
O1D O 0.0171(6) 0.9579(5) 0.1648(4) 0.167(4) Uani 1 1 d . . . . .
O2A O 0.7423(3) 0.7108(3) -0.0825(2) 0.0792(16) Uani 1 1 d . . . . .
O2C O 0.2956(8) 0.8988(8) 0.1573(4) 0.201(6) Uani 1 1 d . U . . .
O2D O 0.0119(7) 0.8839(7) 0.0792(4) 0.207(5) Uani 1 1 d . . . . .
O3A O 0.5165(3) 0.8453(3) 0.1405(2) 0.104(2) Uani 1 1 d . . . . .
O3C O 0.8564(4) 1.0684(4) -0.0339(3) 0.122(2) Uani 1 1 d . U . . .
O3D O 0.1746(6) 0.7957(5) 0.0734(5) 0.198(5) Uani 1 1 d . . . . .
O4A O 0.8936(3) 0.6536(3) 0.0032(2) 0.0891(18) Uani 1 1 d . . . . .
O4C O 0.9060(6) 0.9966(5) -0.0818(3) 0.149(3) Uani 1 1 d . U . . .
O4D O 0.4015(5) 0.5878(4) 0.4614(3) 0.137(3) Uani 1 1 d . . . . .
O5A O 0.5448(4) 0.6583(3) 0.1673(2) 0.0890(18) Uani 1 1 d . . . . .
O5C O 0.2524(8) 0.6854(9) 0.1287(9) 0.319(12) Uani 1 1 d . U . . .
O5D O 0.4670(5) 0.7014(4) 0.4890(3) 0.136(3) Uani 1 1 d . . . . .
O6A O 0.9630(3) 0.6178(3) 0.11205(19) 0.0769(15) Uani 1 1 d . . . . .
O6C O 0.3450(7) 0.6432(8) 0.1415(5) 0.198(5) Uani 1 1 d . U . . .
O6D O 0.6182(5) 0.5966(3) 0.4791(2) 0.124(3) Uani 1 1 d . . . . .
O7A O 0.6300(3) 0.4754(3) 0.17940(19) 0.0773(16) Uani 1 1 d . . . . .
O7C O 0.8111(5) 0.9238(4) 0.1961(3) 0.115(2) Uani 1 1 d . U . . .
O7D O 0.9737(6) 0.0853(4) 0.2129(4) 0.180(4) Uani 1 1 d . . . . .
O8A O 0.9514(3) 0.5740(3) 0.2481(2) 0.0965(19) Uani 1 1 d . . . . .
O8C O 0.9014(6) 0.8859(7) 0.1483(3) 0.166(4) Uani 1 1 d . U . . .
O8D O 1.1055(9) 0.0601(6) 0.1527(4) 0.225(7) Uani 1 1 d . . . . .
O9A O 0.7521(3) 0.3298(3) 0.20530(18) 0.0778(16) Uani 1 1 d . . . . .
O9C O 0.4449(9) 0.4479(7) 0.1241(6) 0.227(8) Uani 1 1 d . U . . .
O10A O 0.8831(4) 0.5015(3) 0.3813(3) 0.116(2) Uani 1 1 d . . . . .
O10C O 0.5547(7) 0.4116(5) 0.0967(3) 0.148(4) Uani 1 1 d . U . . .
O10D O 0.8817(6) 0.0095(4) 0.2230(3) 0.157(4) Uani 1 1 d . . . . .
O11A O 0.9099(4) 0.2054(3) 0.2462(2) 0.107(2) Uani 1 1 d . . . . .
O11C O 0.7008(4) 0.7923(3) 0.3212(3) 0.098(2) Uani 1 1 d . . . . .
O11D O 0.9416(5) -0.1626(5) 0.2235(3) 0.158(3) Uani 1 1 d . . . . .
O12A O 0.8023(5) 0.3887(4) 0.4800(3) 0.126(3) Uani 1 1 d . . . . .
O12C O 0.7870(4) 0.8336(3) 0.2837(2) 0.098(2) Uani 1 1 d . . . . .
O12D O 0.7223(7) -0.1030(6) 0.3811(4) 0.215(6) Uani 1 1 d . U . . .
O13A O 1.0378(4) 0.1281(4) 0.3211(3) 0.112(2) Uani 1 1 d . . . . .
O13C O 0.8168(6) 0.2496(6) 0.0109(6) 0.210(6) Uani 1 1 d . U . . .
O13D O 0.8860(5) -0.2842(4) 0.3374(3) 0.144(3) Uani 1 1 d . U . . .
O14A O 0.7380(5) 0.2203(4) 0.5454(3) 0.128(3) Uani 1 1 d . . . . .
O14C O 0.7817(13) 0.2538(6) 0.0771(6) 0.290(11) Uani 1 1 d . U . . .
O14D O 0.7362(9) -0.2821(9) 0.4016(4) 0.279(10) Uani 1 1 d . U . . .
O15A O 1.1100(4) 0.0750(3) 0.4196(2) 0.0889(18) Uani 1 1 d . . . . .
O15C O 0.5392(4) 0.6334(3) 0.4027(2) 0.102(2) Uani 1 1 d . . . . .
O16A O 0.7227(5) 0.0147(5) 0.5472(3) 0.139(3) Uani 1 1 d . . . . .
O16C O 0.6380(4) 0.6589(3) 0.3986(2) 0.104(2) Uani 1 1 d . . . . .
O17A O 0.7961(4) 0.0663(4) 0.5567(3) 0.116(2) Uani 1 1 d . . . . .
O17C O 1.0072(4) 0.1551(3) 0.0646(3) 0.124(3) Uani 1 1 d . U . . .
O18C O 1.0248(4) 0.1825(3) 0.1247(3) 0.118(2) Uani 1 1 d . U . . .
O19C O 0.5155(4) 0.4043(4) 0.4369(2) 0.108(2) Uani 1 1 d . . . . .
O20C O 0.5425(4) 0.4862(3) 0.4565(2) 0.104(2) Uani 1 1 d . . . . .
O21C O 1.2262(6) 0.1780(7) 0.2232(5) 0.215(6) Uani 1 1 d . U . . .
O22C O 1.1749(7) 0.1089(7) 0.2000(5) 0.204(5) Uani 1 1 d . U . . .
O23C O 0.5665(7) 0.1686(5) 0.3862(4) 0.194(5) Uani 1 1 d . . . . .
O24C O 0.5565(5) 0.2229(4) 0.4426(4) 0.150(3) Uani 1 1 d . . . . .
O25C O 1.3113(9) 0.2536(10) 0.3572(7) 0.282(9) Uani 1 1 d . U . . .
O26C O 1.2668(7) 0.1706(9) 0.3772(6) 0.229(7) Uani 1 1 d . U . . .
O27C O 0.7641(5) -0.0203(4) 0.3078(3) 0.135(3) Uani 1 1 d . . . . .
O28C O 0.7150(7) 0.0737(5) 0.2815(4) 0.179(5) Uani 1 1 d . . . . .
O29C O 1.2695(10) 0.2055(17) 0.5179(5) 0.410(17) Uani 1 1 d . U . . .
O30C O 1.1804(5) 0.2074(4) 0.5710(3) 0.121(3) Uani 1 1 d . U . . .
O31C O 0.9375(4) -0.0731(4) 0.2992(3) 0.108(2) Uani 1 1 d . . . . .
O32C O 0.8694(5) -0.1352(4) 0.3318(2) 0.118(3) Uani 1 1 d . U . . .
N1A N 0.5120(7) 0.8730(5) -0.0955(4) 0.152(4) Uani 1 1 d . . . . .
H1AA H 0.4801 0.9049 -0.0981 0.183 Uiso 1 1 calc R . . . .
H1AB H 0.5502 0.8684 -0.1148 0.183 Uiso 1 1 calc R . . . .
N2A N 0.5881(4) 0.9304(3) 0.0273(2) 0.0688(18) Uani 1 1 d . . . . .
H2A H 0.5846 0.9024 0.0111 0.083 Uiso 1 1 calc R . . . .
N3A N 0.6470(3) 0.7385(3) -0.0279(2) 0.0591(16) Uani 1 1 d . . . . .
H3A H 0.6222 0.7688 -0.0119 0.071 Uiso 1 1 calc R . . . .
N4A N 0.6162(4) 0.7987(3) 0.0975(2) 0.0722(19) Uani 1 1 d . . . . .
H4A H 0.6342 0.7701 0.0786 0.087 Uiso 1 1 calc R . . . .
N5A N 0.7836(3) 0.6433(3) 0.0252(2) 0.0625(17) Uani 1 1 d . . . . .
H5A H 0.7421 0.6632 0.0325 0.075 Uiso 1 1 calc R . . . .
N6A N 0.6567(3) 0.6528(3) 0.1499(2) 0.0624(17) Uani 1 1 d . . . . .
H6A H 0.6940 0.6350 0.1328 0.075 Uiso 1 1 calc R . . . .
N7A N 0.8827(3) 0.5636(3) 0.1116(2) 0.0602(16) Uani 1 1 d . . . . .
H7A H 0.8404 0.5653 0.1136 0.072 Uiso 1 1 calc R . . . .
N8A N 0.7172(3) 0.5088(3) 0.1961(2) 0.0643(17) Uani 1 1 d . . . . .
H8A H 0.7603 0.5062 0.1877 0.077 Uiso 1 1 calc R . . . .
N9A N 0.9251(3) 0.4972(3) 0.2170(2) 0.0680(18) Uani 1 1 d . . . . .
H9A H 0.8965 0.4872 0.2049 0.082 Uiso 1 1 calc R . . . .
N10A N 0.7861(4) 0.3822(3) 0.2527(2) 0.0699(18) Uani 1 1 d . . . . .
H10A H 0.8209 0.3932 0.2571 0.084 Uiso 1 1 calc R . . . .
N11A N 0.9203(4) 0.4263(4) 0.3327(3) 0.086(2) Uani 1 1 d . . . . .
H11A H 0.9129 0.4109 0.3107 0.103 Uiso 1 1 calc R . . . .
N12A N 0.8742(5) 0.2590(3) 0.3095(2) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.8892 0.2784 0.3261 0.096 Uiso 1 1 calc R . . . .
N13A N 0.8891(6) 0.3236(4) 0.4401(3) 0.094(2) Uani 1 1 d . . . . .
H13A H 0.9038 0.3047 0.4157 0.113 Uiso 1 1 calc R . . . .
N14A N 0.9525(5) 0.1541(4) 0.3809(3) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.9422 0.1738 0.4049 0.104 Uiso 1 1 calc R . . . .
N15A N 0.8493(5) 0.1893(4) 0.5257(2) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.8833 0.1837 0.5032 0.106 Uiso 1 1 calc R . . . .
N16A N 1.0066(4) 0.0574(3) 0.4590(2) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.9739 0.0692 0.4815 0.095 Uiso 1 1 calc R . . . .
C1A C 0.5017(8) 0.8279(5) -0.0593(5) 0.125(5) Uani 1 1 d . . . . .
H1AC H 0.5362 0.8260 -0.0432 0.150 Uiso 1 1 calc R . . . .
H1AD H 0.5089 0.7868 -0.0710 0.150 Uiso 1 1 calc R . . . .
C1B C 0.4368(3) 0.8385(2) -0.02826(18) 0.101(3) Uani 1 1 d . . . . .
C2B C 0.3831(4) 0.8162(3) -0.0353(2) 0.115(4) Uani 1 1 d G . . . .
H2B H 0.3904 0.7896 -0.0581 0.137 Uiso 1 1 calc R . . . .
C3B C 0.3185(4) 0.8337(3) -0.0083(3) 0.134(5) Uani 1 1 d G . . . .
H3B H 0.2825 0.8188 -0.0131 0.161 Uiso 1 1 calc R . . . .
C4B C 0.3075(2) 0.8735(3) 0.0258(2) 0.122(4) Uani 1 1 d G . . . .
H4B H 0.2643 0.8852 0.0438 0.146 Uiso 1 1 calc R . . . .
C5B C 0.36124(19) 0.8958(2) 0.03283(17) 0.095(3) Uani 1 1 d G . . . .
C6B C 0.4259(2) 0.87833(17) 0.00583(14) 0.096(3) Uani 1 1 d G . . . .
N1B N 0.47957(19) 0.9006(2) 0.01290(16) 0.082(2) Uani 1 1 d G . . . .
C7B C 0.4687(3) 0.9404(2) 0.04699(18) 0.075(2) Uani 1 1 d G . . . .
C8B C 0.4040(3) 0.9579(3) 0.07399(17) 0.094(3) Uani 1 1 d G . . . .
H8B H 0.3967 0.9845 0.0968 0.113 Uiso 1 1 calc R . . . .
C9B C 0.3503(2) 0.9356(3) 0.06692(18) 0.109(4) Uani 1 1 d G . . . .
C1C C 0.2798(7) 0.9654(9) 0.0974(6) 0.165(7) Uani 1 1 d D . . . .
H1CA H 0.2842 1.0024 0.1103 0.198 Uiso 1 1 calc R . . . .
H1CB H 0.2469 0.9791 0.0795 0.198 Uiso 1 1 calc R . . . .
C2A C 0.5299(5) 0.9587(4) 0.0521(3) 0.074(2) Uani 1 1 d . . . . .
C2C C 0.2541(11) 0.9185(10) 0.1343(8) 0.196(8) Uani 1 1 d D U . . .
C3A C 0.7059(5) 0.7469(4) -0.0535(3) 0.070(2) Uani 1 1 d . . . . .
C3C C 0.8625(5) 0.9600(4) -0.0092(4) 0.088(3) Uani 1 1 d . . . . .
H3CA H 0.8697 0.9701 0.0184 0.106 Uiso 1 1 calc R . . . .
H3CB H 0.8939 0.9211 -0.0187 0.106 Uiso 1 1 calc R . . . .
C4A C 0.6225(4) 0.6813(4) -0.0255(3) 0.072(2) Uani 1 1 d . . . . .
H4AA H 0.6468 0.6497 -0.0078 0.087 Uiso 1 1 calc R . . . .
H4AB H 0.6341 0.6665 -0.0551 0.087 Uiso 1 1 calc R . . . .
C4C C 0.8750(6) 1.0118(6) -0.0432(6) 0.116(4) Uani 1 1 d . U . . .
C5A C 0.5478(6) 0.8077(5) 0.1121(4) 0.085(3) Uani 1 1 d . . . . .
C5C C 0.3337(5) 0.7453(9) 0.1087(5) 0.155(6) Uani 1 1 d D . . . .
H5CA H 0.3179 0.7793 0.1288 0.186 Uiso 1 1 calc R . . . .
H5CB H 0.3114 0.7578 0.0846 0.186 Uiso 1 1 calc R . . . .
C6A C 0.8338(5) 0.6724(4) 0.0221(3) 0.064(2) Uani 1 1 d . . . . .
C6C C 0.3082(13) 0.6877(10) 0.1332(9) 0.216(11) Uani 1 1 d D U . . .
C7A C 0.8001(5) 0.5761(4) 0.0158(3) 0.076(2) Uani 1 1 d . . . . .
H7AA H 0.8172 0.5518 0.0398 0.091 Uiso 1 1 calc R . . . .
H7AB H 0.8362 0.5700 -0.0109 0.091 Uiso 1 1 calc R . . . .
C7C C 0.8085(6) 0.9371(5) 0.1201(4) 0.105(3) Uani 1 1 d . . . . .
H7CA H 0.8429 0.9372 0.0925 0.126 Uiso 1 1 calc R . . . .
H7CB H 0.7831 0.9800 0.1244 0.126 Uiso 1 1 calc R . . . .
C8A C 0.6021(5) 0.6383(4) 0.1439(3) 0.065(2) Uani 1 1 d . . . . .
C8C C 0.8416(7) 0.9144(6) 0.1576(4) 0.097(3) Uani 1 1 d . U . . .
C9A C 0.9018(5) 0.6138(4) 0.1206(3) 0.066(2) Uani 1 1 d . . . . .
C9C C 0.5025(6) 0.5103(6) 0.0676(4) 0.106(3) Uani 1 1 d . . . . .
H9CA H 0.4621 0.5431 0.0749 0.127 Uiso 1 1 calc R . . . .
H9CB H 0.5057 0.4966 0.0385 0.127 Uiso 1 1 calc R . . . .
C10A C 0.9312(4) 0.5052(4) 0.0984(3) 0.067(2) Uani 1 1 d . . . . .
H10B H 0.9390 0.4805 0.1250 0.081 Uiso 1 1 calc R . . . .
H10C H 0.9739 0.5163 0.0823 0.081 Uiso 1 1 calc R . . . .
C10B C 0.65495(18) 0.93818(17) 0.02286(13) 0.067(2) Uani 1 1 d . . . . .
C11B C 0.6742(3) 0.98739(17) 0.03802(15) 0.083(3) Uani 1 1 d G . . . .
H11B H 0.6421 1.0159 0.0566 0.100 Uiso 1 1 calc R . . . .
C12B C 0.7414(3) 0.99397(17) 0.02547(17) 0.090(3) Uani 1 1 d G . . . .
H12B H 0.7543 1.0269 0.0356 0.108 Uiso 1 1 calc R . . . .
C13B C 0.7894(2) 0.95133(19) -0.00225(17) 0.088(3) Uani 1 1 d G . . . .
C14B C 0.77014(16) 0.90212(14) -0.01741(12) 0.070(2) Uani 1 1 d G . . . .
C15B C 0.70293(15) 0.89554(13) -0.00486(10) 0.062(2) Uani 1 1 d G . . . .
N2B N 0.68369(18) 0.84633(16) -0.02002(13) 0.0621(17) Uani 1 1 d G . . . .
C16B C 0.7317(2) 0.80369(15) -0.04773(13) 0.078(3) Uani 1 1 d G . . . .
C17B C 0.7989(2) 0.81027(18) -0.06029(13) 0.070(2) Uani 1 1 d G . . . .
H17B H 0.8310 0.7817 -0.0788 0.084 Uiso 1 1 calc R . . . .
C18B C 0.81812(16) 0.8595(2) -0.04513(14) 0.072(2) Uani 1 1 d G . . . .
H18B H 0.8631 0.8639 -0.0535 0.087 Uiso 1 1 calc R . . . .
C10C C 0.4961(12) 0.4544(9) 0.1015(7) 0.143(6) Uani 1 1 d . U . . .
C11A C 0.6889(5) 0.4799(4) 0.1722(3) 0.069(2) Uani 1 1 d . . . . .
C11C C 0.6977(5) 0.8418(4) 0.2481(3) 0.084(3) Uani 1 1 d . . . . .
H11C H 0.7242 0.8681 0.2268 0.101 Uiso 1 1 calc R . . . .
H11D H 0.6530 0.8673 0.2591 0.101 Uiso 1 1 calc R . . . .
C12A C 0.9075(4) 0.5504(4) 0.2389(3) 0.068(2) Uani 1 1 d . . . . .
C12C C 0.7314(5) 0.8206(5) 0.2864(4) 0.076(3) Uani 1 1 d . . . . .
C13A C 0.9919(5) 0.4557(5) 0.2134(3) 0.087(3) Uani 1 1 d . . . . .
H13B H 0.9915 0.4300 0.2409 0.104 Uiso 1 1 calc R . . . .
H13C H 1.0253 0.4817 0.2100 0.104 Uiso 1 1 calc R . . . .
C13C C 0.7475(6) 0.3444(6) 0.0405(4) 0.113(4) Uani 1 1 d D . . . .
H13D H 0.6993 0.3455 0.0513 0.135 Uiso 1 1 calc R . . . .
H13E H 0.7556 0.3595 0.0096 0.135 Uiso 1 1 calc R . . . .
C14A C 0.7961(5) 0.3499(4) 0.2148(3) 0.071(2) Uani 1 1 d . . . . .
C14C C 0.7864(10) 0.2750(8) 0.0438(7) 0.165(7) Uani 1 1 d D U . . .
C15A C 0.8707(6) 0.4687(5) 0.3560(3) 0.079(2) Uani 1 1 d . . . . .
C15C C 0.5921(6) 0.6823(5) 0.3346(4) 0.097(3) Uani 1 1 d . . . . .
H15B H 0.6148 0.7179 0.3284 0.117 Uiso 1 1 calc R . . . .
H15C H 0.5459 0.6979 0.3318 0.117 Uiso 1 1 calc R . . . .
C16A C 0.9861(6) 0.4052(5) 0.3428(4) 0.097(3) Uani 1 1 d . . . . .
H16B H 0.9829 0.3712 0.3657 0.117 Uiso 1 1 calc R . . . .
H16C H 0.9966 0.4399 0.3550 0.117 Uiso 1 1 calc R . . . .
C16C C 0.5901(7) 0.6571(5) 0.3830(4) 0.091(3) Uani 1 1 d . . . . .
C17A C 0.9199(5) 0.2379(5) 0.2721(3) 0.081(3) Uani 1 1 d . . . . .
C17C C 0.9665(6) 0.2624(4) 0.0813(3) 0.099(3) Uani 1 1 d . . . . .
H17A H 0.9254 0.2620 0.0723 0.118 Uiso 1 1 calc R . . . .
H17C H 0.9962 0.2814 0.0569 0.118 Uiso 1 1 calc R . . . .
C18A C 0.8277(7) 0.3499(5) 0.4495(4) 0.087(3) Uani 1 1 d . . . . .
C18C C 1.0010(6) 0.1945(5) 0.0907(4) 0.106(3) Uani 1 1 d . U . . .
C19A C 0.9397(7) 0.3218(5) 0.4670(4) 0.112(4) Uani 1 1 d . . . . .
H19A H 0.9227 0.3563 0.4868 0.135 Uiso 1 1 calc R . . . .
H19B H 0.9422 0.2827 0.4853 0.135 Uiso 1 1 calc R . . . .
C19B C 0.5476(2) 0.6847(2) -0.00655(14) 0.073(2) Uani 1 1 d . . . . .
C20B C 0.5138(3) 0.6548(2) -0.02827(16) 0.086(3) Uani 1 1 d G . . . .
H20B H 0.5368 0.6353 -0.0544 0.103 Uiso 1 1 calc R . . . .
C21B C 0.4455(3) 0.6539(2) -0.0109(2) 0.103(4) Uani 1 1 d G . . . .
H21B H 0.4229 0.6339 -0.0254 0.124 Uiso 1 1 calc R . . . .
C22B C 0.4111(2) 0.6829(3) 0.0282(2) 0.103(3) Uani 1 1 d G . . . .
H22B H 0.3655 0.6823 0.0399 0.123 Uiso 1 1 calc R . . . .
C23B C 0.44492(17) 0.71283(19) 0.04995(14) 0.085(3) Uani 1 1 d G . . . .
C24B C 0.51316(17) 0.71371(15) 0.03256(12) 0.072(2) Uani 1 1 d G . . . .
N3B N 0.54697(19) 0.7436(2) 0.05428(15) 0.0740(19) Uani 1 1 d G . . . .
C25B C 0.5125(3) 0.7727(2) 0.09339(15) 0.077(2) Uani 1 1 d G . . . .
C26B C 0.4443(3) 0.7718(3) 0.11078(14) 0.087(3) Uani 1 1 d G . . . .
H26B H 0.4213 0.7912 0.1369 0.104 Uiso 1 1 calc R . . . .
C27B C 0.41050(19) 0.7419(3) 0.08906(16) 0.096(3) Uani 1 1 d DG . . . .
C19C C 0.5417(5) 0.4838(5) 0.3797(4) 0.097(3) Uani 1 1 d . . . . .
H19C H 0.5382 0.5291 0.3795 0.116 Uiso 1 1 calc R . . . .
H19D H 0.5044 0.4774 0.3687 0.116 Uiso 1 1 calc R . . . .
C20A C 1.0120(7) 0.1575(4) 0.3552(4) 0.080(3) Uani 1 1 d . . . . .
C20C C 0.5312(5) 0.4572(5) 0.4289(3) 0.079(2) Uani 1 1 d . . . . .
C21A C 0.7902(7) 0.1983(5) 0.5179(4) 0.089(3) Uani 1 1 d . . . . .
C21C C 1.1553(8) 0.2320(9) 0.1809(5) 0.188(8) Uani 1 1 d D . . . .
H21A H 1.1881 0.2590 0.1699 0.225 Uiso 1 1 calc R . . . .
H21C H 1.1370 0.2254 0.1566 0.225 Uiso 1 1 calc R . . . .
C22A C 0.8648(7) 0.1877(6) 0.5688(3) 0.115(4) Uani 1 1 d . . . . .
H22A H 0.8755 0.1440 0.5796 0.138 Uiso 1 1 calc R . . . .
H22C H 0.8247 0.2086 0.5895 0.138 Uiso 1 1 calc R . . . .
C22C C 1.1902(11) 0.1659(9) 0.2009(7) 0.186(7) Uani 1 1 d D U . . .
C23A C 1.0582(6) 0.0852(4) 0.4514(4) 0.072(2) Uani 1 1 d . . . . .
C23C C 0.5924(6) 0.2704(6) 0.3708(5) 0.128(4) Uani 1 1 d D . . . .
H23A H 0.5717 0.3107 0.3839 0.153 Uiso 1 1 calc R . . . .
H23B H 0.5767 0.2709 0.3442 0.153 Uiso 1 1 calc R . . . .
C24A C 0.7798(8) 0.0309(6) 0.5337(5) 0.111(4) Uani 1 1 d . . . . .
C24C C 0.5663(8) 0.2195(6) 0.4024(5) 0.117(4) Uani 1 1 d . . . . .
C25C C 1.2199(7) 0.2473(8) 0.3281(6) 0.157(6) Uani 1 1 d . . . . .
H25A H 1.2313 0.2206 0.3033 0.188 Uiso 1 1 calc R . . . .
H25B H 1.2253 0.2897 0.3166 0.188 Uiso 1 1 calc R . . . .
C26C C 1.2670(10) 0.2216(13) 0.3591(9) 0.210(9) Uani 1 1 d . U . . .
C27C C 0.7253(7) 0.0639(7) 0.3579(4) 0.124(4) Uani 1 1 d . . . . .
H27A H 0.7139 0.0316 0.3808 0.149 Uiso 1 1 calc R . . . .
H27B H 0.6868 0.0991 0.3615 0.149 Uiso 1 1 calc R . . . .
C28B C 0.66287(19) 0.8295(2) 0.10883(14) 0.073(2) Uani 1 1 d . . . . .
C29B C 0.6438(2) 0.8822(2) 0.13408(15) 0.089(3) Uani 1 1 d G . . . .
H29B H 0.5985 0.8962 0.1481 0.107 Uiso 1 1 calc R . . . .
C30B C 0.6924(3) 0.91411(19) 0.13844(16) 0.100(3) Uani 1 1 d G . . . .
H30B H 0.6797 0.9494 0.1553 0.120 Uiso 1 1 calc R . . . .
C31B C 0.7601(3) 0.89329(18) 0.11755(17) 0.100(3) Uani 1 1 d G . . . .
C32B C 0.7792(2) 0.84059(16) 0.09229(12) 0.077(2) Uani 1 1 d G . . . .
C33B C 0.73058(18) 0.80871(14) 0.08793(10) 0.069(2) Uani 1 1 d G . . . .
N4B N 0.7497(2) 0.75601(16) 0.06268(13) 0.0646(17) Uani 1 1 d G . . . .
C34B C 0.8174(2) 0.73519(19) 0.04179(13) 0.072(2) Uani 1 1 d G . . . .
C35B C 0.86600(19) 0.7671(2) 0.04615(15) 0.085(3) Uani 1 1 d G . . . .
H35B H 0.9113 0.7531 0.0322 0.102 Uiso 1 1 calc R . . . .
C36B C 0.8469(2) 0.8198(2) 0.07140(16) 0.090(3) Uani 1 1 d G . . . .
H36B H 0.8795 0.8411 0.0743 0.108 Uiso 1 1 calc R . . . .
C28C C 0.7356(7) 0.0375(8) 0.3135(6) 0.136(5) Uani 1 1 d . . . . .
C29C C 1.1648(9) 0.2398(7) 0.5002(4) 0.154(6) Uani 1 1 d . . . . .
H29A H 1.1931 0.2304 0.4710 0.185 Uiso 1 1 calc R . . . .
H29C H 1.1506 0.2854 0.5007 0.185 Uiso 1 1 calc R . . . .
C30C C 1.2059(12) 0.2195(12) 0.5312(6) 0.201(8) Uani 1 1 d . U . . .
C31C C 0.9611(6) -0.1334(5) 0.3623(4) 0.104(4) Uani 1 1 d . . . . .
H31A H 1.0057 -0.1547 0.3468 0.124 Uiso 1 1 calc R . . . .
H31B H 0.9413 -0.1635 0.3841 0.124 Uiso 1 1 calc R . . . .
C32C C 0.9188(7) -0.1124(6) 0.3307(4) 0.103(3) Uani 1 1 d . . . . .
C37B C 0.7410(2) 0.5493(2) 0.00979(14) 0.075(3) Uani 1 1 d . . . . .
C38B C 0.7508(3) 0.5158(2) -0.02744(13) 0.088(3) Uani 1 1 d G . . . .
H38B H 0.7921 0.5109 -0.0483 0.106 Uiso 1 1 calc R . . . .
C39B C 0.6989(3) 0.4896(2) -0.03346(14) 0.114(4) Uani 1 1 d G . . . .
H39B H 0.7055 0.4672 -0.0584 0.136 Uiso 1 1 calc R . . . .
C40B C 0.6372(3) 0.4969(2) -0.00225(15) 0.108(4) Uani 1 1 d G . . . .
H40B H 0.6025 0.4794 -0.0063 0.130 Uiso 1 1 calc R . . . .
C41B C 0.6274(2) 0.53045(16) 0.03499(13) 0.080(3) Uani 1 1 d G . . . .
C42B C 0.6793(2) 0.55663(13) 0.04100(11) 0.065(2) Uani 1 1 d G . . . .
N5B N 0.6694(2) 0.59013(18) 0.07823(13) 0.0716(19) Uani 1 1 d G . . . .
C43B C 0.6077(2) 0.5975(2) 0.10945(13) 0.073(2) Uani 1 1 d G . . . .
C44B C 0.5559(2) 0.5713(2) 0.10343(15) 0.082(3) Uani 1 1 d G . . . .
H44B H 0.5146 0.5762 0.1243 0.098 Uiso 1 1 calc R . . . .
C45B C 0.5657(2) 0.5378(2) 0.06620(16) 0.103(4) Uani 1 1 d G . . . .
C46B C 0.66405(17) 0.69333(19) 0.18017(14) 0.076(2) Uani 1 1 d . . . . .
C47B C 0.61091(16) 0.7335(2) 0.20661(15) 0.081(3) Uani 1 1 d G . . . .
H47B H 0.5665 0.7295 0.2095 0.097 Uiso 1 1 calc R . . . .
C48B C 0.62423(19) 0.7794(2) 0.22875(14) 0.082(3) Uani 1 1 d G . . . .
H48B H 0.5887 0.8063 0.2464 0.098 Uiso 1 1 calc R . . . .
C49B C 0.6907(2) 0.78526(17) 0.22443(13) 0.076(3) Uani 1 1 d G . . . .
C50B C 0.74381(18) 0.74513(13) 0.19799(10) 0.066(2) Uani 1 1 d G . . . .
C51B C 0.73050(17) 0.69917(12) 0.17585(9) 0.059(2) Uani 1 1 d G . . . .
N6B N 0.78363(19) 0.65904(15) 0.14941(11) 0.0624(17) Uani 1 1 d G . . . .
C52B C 0.85007(17) 0.66488(18) 0.14509(12) 0.060(2) Uani 1 1 d G . . . .
C53B C 0.86339(17) 0.7108(2) 0.16723(14) 0.071(2) Uani 1 1 d G . . . .
H53B H 0.9078 0.7147 0.1643 0.085 Uiso 1 1 calc R . . . .
C54B C 0.81026(19) 0.75097(18) 0.19367(14) 0.075(3) Uani 1 1 d G . . . .
H54B H 0.8192 0.7817 0.2085 0.090 Uiso 1 1 calc R . . . .
C55B C 0.91145(17) 0.46243(17) 0.06947(13) 0.067(2) Uani 1 1 d . . . . .
C56B C 0.95812(17) 0.4401(2) 0.03129(14) 0.065(2) Uani 1 1 d G . . . .
H56B H 1.0004 0.4512 0.0232 0.078 Uiso 1 1 calc R . . . .
C57B C 0.9416(2) 0.4012(2) 0.00518(12) 0.072(2) Uani 1 1 d G . . . .
H57B H 0.9729 0.3862 -0.0204 0.087 Uiso 1 1 calc R . . . .
C58B C 0.8785(2) 0.38453(19) 0.01725(11) 0.078(2) Uani 1 1 d G . . . .
H58B H 0.8675 0.3585 -0.0002 0.093 Uiso 1 1 calc R . . . .
C59B C 0.83182(17) 0.40685(13) 0.05542(10) 0.0588(19) Uani 1 1 d G . . . .
C60B C 0.84830(16) 0.44580(12) 0.08153(10) 0.0544(19) Uani 1 1 d G . . . .
N7B N 0.80164(19) 0.46812(16) 0.11971(11) 0.0634(17) Uani 1 1 d G . . . .
C61B C 0.73849(18) 0.45150(19) 0.13177(12) 0.063(2) Uani 1 1 d G . . . .
C62B C 0.72200(17) 0.4125(2) 0.10566(14) 0.073(2) Uani 1 1 d G . . . .
H62B H 0.6798 0.4014 0.1137 0.087 Uiso 1 1 calc R . . . .
C63B C 0.76867(19) 0.39022(19) 0.06749(13) 0.075(2) Uani 1 1 d G . . . .
C64B C 0.6811(2) 0.54460(19) 0.23527(14) 0.070(2) Uani 1 1 d . . . . .
C65B C 0.6114(2) 0.5625(2) 0.25116(18) 0.080(2) Uani 1 1 d G . . . .
H65B H 0.5824 0.5448 0.2404 0.096 Uiso 1 1 calc R . . . .
C66B C 0.58496(17) 0.6068(2) 0.28318(18) 0.092(3) Uani 1 1 d G . . . .
H66B H 0.5383 0.6188 0.2938 0.110 Uiso 1 1 calc R . . . .
C67B C 0.62826(19) 0.6333(2) 0.29932(15) 0.088(3) Uani 1 1 d G . . . .
C68B C 0.69800(18) 0.61538(15) 0.28343(11) 0.066(2) Uani 1 1 d G . . . .
C69B C 0.72443(17) 0.57105(13) 0.25141(10) 0.067(2) Uani 1 1 d G . . . .
N8B N 0.79417(17) 0.55317(18) 0.23552(13) 0.0621(16) Uani 1 1 d G . . . .
C70B C 0.83748(17) 0.5796(2) 0.25166(15) 0.074(2) Uani 1 1 d G . . . .
C71B C 0.8110(2) 0.6239(2) 0.28368(15) 0.071(2) Uani 1 1 d G . . . .
H71B H 0.8400 0.6416 0.2945 0.086 Uiso 1 1 calc R . . . .
C72B C 0.7413(2) 0.64182(19) 0.29957(14) 0.075(2) Uani 1 1 d G . . . .
H72B H 0.7236 0.6715 0.3210 0.090 Uiso 1 1 calc R . . . .
C73B C 1.0144(2) 0.4109(2) 0.17435(16) 0.082(3) Uani 1 1 d . . . . .
C74B C 1.0784(2) 0.4085(3) 0.1463(2) 0.092(3) Uani 1 1 d G . . . .
H74B H 1.1075 0.4319 0.1518 0.111 Uiso 1 1 calc R . . . .
C75B C 1.0990(2) 0.3711(3) 0.11005(19) 0.101(3) Uani 1 1 d G . . . .
H75B H 1.1419 0.3695 0.0913 0.121 Uiso 1 1 calc R . . . .
C76B C 1.0556(2) 0.3362(3) 0.10184(14) 0.098(3) Uani 1 1 d G . . . .
H76B H 1.0694 0.3112 0.0776 0.117 Uiso 1 1 calc R . . . .
C77B C 0.9916(2) 0.33857(17) 0.12989(11) 0.076(2) Uani 1 1 d G . . . .
C78B C 0.97099(19) 0.37593(15) 0.16614(11) 0.070(2) Uani 1 1 d G . . . .
N9B N 0.9070(2) 0.37833(18) 0.19420(12) 0.0695(18) Uani 1 1 d G . . . .
C79B C 0.8635(2) 0.3434(2) 0.18599(15) 0.068(2) Uani 1 1 d G . . . .
C80B C 0.8841(3) 0.3060(2) 0.14974(17) 0.074(2) Uani 1 1 d G . . . .
H80B H 0.8551 0.2826 0.1442 0.088 Uiso 1 1 calc R . . . .
C81B C 0.9482(3) 0.30363(19) 0.12169(14) 0.090(3) Uani 1 1 d G . . . .
C82B C 0.7237(2) 0.39874(19) 0.28505(12) 0.065(2) Uani 1 1 d . . . . .
C83B C 0.6597(3) 0.3929(2) 0.28269(15) 0.078(2) Uani 1 1 d G . . . .
H83B H 0.6550 0.3698 0.2608 0.094 Uiso 1 1 calc R . . . .
C84B C 0.6025(2) 0.4217(3) 0.31306(18) 0.095(3) Uani 1 1 d G . . . .
H84B H 0.5597 0.4178 0.3115 0.113 Uiso 1 1 calc R . . . .
C85B C 0.60945(17) 0.4563(2) 0.34579(17) 0.089(3) Uani 1 1 d G . . . .
C86B C 0.67348(18) 0.46207(16) 0.34815(11) 0.075(2) Uani 1 1 d G . . . .
C87B C 0.73061(17) 0.43331(14) 0.31778(9) 0.065(2) Uani 1 1 d G . . . .
N10B N 0.79464(17) 0.4391(2) 0.32013(13) 0.0723(18) Uani 1 1 d G . . . .
C88B C 0.8016(2) 0.4737(2) 0.35286(15) 0.069(2) Uani 1 1 d G . . . .
C89B C 0.7444(3) 0.5024(2) 0.38323(14) 0.084(3) Uani 1 1 d G . . . .
H89B H 0.7490 0.5256 0.4051 0.101 Uiso 1 1 calc R . . . .
C90B C 0.6804(2) 0.4966(2) 0.38088(13) 0.084(3) Uani 1 1 d G . . . .
H90B H 0.6422 0.5159 0.4012 0.101 Uiso 1 1 calc R . . . .
C91B C 1.0464(4) 0.3814(3) 0.3033(2) 0.122(5) Uani 1 1 d . . . . .
C92B C 1.1036(5) 0.4079(4) 0.2939(3) 0.177(8) Uani 1 1 d G . . . .
H92B H 1.1050 0.4403 0.3106 0.212 Uiso 1 1 calc R . . . .
C93B C 1.1588(4) 0.3862(5) 0.2597(3) 0.188(11) Uani 1 1 d G . . . .
H93B H 1.1971 0.4039 0.2535 0.226 Uiso 1 1 calc R . . . .
C94B C 1.1567(3) 0.3379(5) 0.2348(3) 0.179(9) Uani 1 1 d G . . . .
H94B H 1.1936 0.3233 0.2119 0.215 Uiso 1 1 calc R . . . .
C95B C 1.0994(3) 0.3113(3) 0.24414(18) 0.139(6) Uani 1 1 d G . . . .
C96B C 1.0443(3) 0.3330(3) 0.27837(16) 0.093(3) Uani 1 1 d G . . . .
N11B N 0.9870(3) 0.3065(3) 0.28771(17) 0.094(2) Uani 1 1 d G . . . .
C97B C 0.9850(4) 0.2582(3) 0.2628(2) 0.104(4) Uani 1 1 d G . . . .
C98B C 1.0401(5) 0.2364(3) 0.2286(2) 0.115(4) Uani 1 1 d G . . . .
H98B H 1.0388 0.2041 0.2119 0.138 Uiso 1 1 calc R . . . .
C99B C 1.0974(4) 0.2630(4) 0.21925(17) 0.148(7) Uani 1 1 d G . . . .
C100 C 0.8068(3) 0.2542(2) 0.32491(15) 0.076(2) Uani 1 1 d . . . . .
C101 C 0.7694(4) 0.2307(2) 0.30195(16) 0.106(4) Uani 1 1 d G . . . .
H101 H 0.7910 0.2110 0.2757 0.127 Uiso 1 1 calc R . . . .
C102 C 0.6998(4) 0.2366(3) 0.3183(2) 0.110(4) Uani 1 1 d G . . . .
H102 H 0.6748 0.2209 0.3029 0.132 Uiso 1 1 calc R . . . .
C103 C 0.6677(3) 0.2660(3) 0.3576(2) 0.094(3) Uani 1 1 d DG . . . .
C104 C 0.7050(2) 0.28947(18) 0.38053(15) 0.095(3) Uani 1 1 d G . . . .
C105 C 0.7746(2) 0.28354(16) 0.36420(13) 0.082(3) Uani 1 1 d G . . . .
N12B N 0.8120(3) 0.3070(2) 0.38715(17) 0.084(2) Uani 1 1 d G . . . .
C106 C 0.7798(3) 0.3364(2) 0.42645(16) 0.093(3) Uani 1 1 d G . . . .
C107 C 0.7102(4) 0.3423(3) 0.44278(15) 0.106(3) Uani 1 1 d G . . . .
H107 H 0.6887 0.3620 0.4691 0.127 Uiso 1 1 calc R . . . .
C108 C 0.6728(3) 0.3189(3) 0.41983(17) 0.100(3) Uani 1 1 d G . . . .
H108 H 0.6263 0.3228 0.4308 0.120 Uiso 1 1 calc R . . . .
C109 C 1.0080(4) 0.3263(3) 0.44206(18) 0.106(3) Uani 1 1 d . . . . .
C110 C 1.0376(5) 0.3722(3) 0.4524(2) 0.123(4) Uani 1 1 d G . . . .
H110 H 1.0134 0.3999 0.4744 0.148 Uiso 1 1 calc R . . . .
C111 C 1.1033(5) 0.3769(3) 0.4301(3) 0.159(7) Uani 1 1 d G . . . .
H111 H 1.1231 0.4076 0.4370 0.191 Uiso 1 1 calc R . . . .
C112 C 1.1395(4) 0.3356(3) 0.3973(3) 0.133(5) Uani 1 1 d G . . . .
H112 H 1.1835 0.3387 0.3823 0.159 Uiso 1 1 calc R . . . .
C113 C 1.1099(3) 0.2896(2) 0.38692(18) 0.114(4) Uani 1 1 d G . . . .
C114 C 1.0441(3) 0.2850(2) 0.40930(15) 0.103(4) Uani 1 1 d G . . . .
N13B N 1.0146(3) 0.2391(2) 0.39893(18) 0.091(2) Uani 1 1 d G . . . .
C115 C 1.0507(4) 0.1978(2) 0.36617(19) 0.092(3) Uani 1 1 d G . . . .
C116 C 1.1165(4) 0.2024(3) 0.34379(18) 0.104(3) Uani 1 1 d G . . . .
H116 H 1.1407 0.1748 0.3219 0.125 Uiso 1 1 calc R . . . .
C117 C 1.1461(3) 0.2483(3) 0.35417(19) 0.113(4) Uani 1 1 d G . . . .
C118 C 0.9018(3) 0.1231(2) 0.37565(16) 0.087(3) Uani 1 1 d . . . . .
C119 C 0.9049(3) 0.0923(3) 0.33837(15) 0.103(4) Uani 1 1 d G . . . .
H119 H 0.9453 0.0837 0.3169 0.124 Uiso 1 1 calc R . . . .
C120 C 0.8475(4) 0.0743(3) 0.33317(16) 0.104(3) Uani 1 1 d G . . . .
H120 H 0.8496 0.0537 0.3082 0.124 Uiso 1 1 calc R . . . .
C121 C 0.7870(3) 0.0872(2) 0.36527(18) 0.098(3) Uani 1 1 d G . . . .
C122 C 0.7839(3) 0.11795(18) 0.40256(15) 0.096(3) Uani 1 1 d G . . . .
C123 C 0.8413(2) 0.13589(15) 0.40775(13) 0.091(3) Uani 1 1 d G . . . .
N14B N 0.8382(3) 0.1667(2) 0.44504(15) 0.090(2) Uani 1 1 d G . . . .
C124 C 0.7777(3) 0.1795(2) 0.47713(15) 0.092(3) Uani 1 1 d G . . . .
C125 C 0.7203(3) 0.1616(3) 0.47194(17) 0.099(3) Uani 1 1 d G . . . .
H125 H 0.6798 0.1702 0.4934 0.119 Uiso 1 1 calc R . . . .
C126 C 0.7234(2) 0.1308(3) 0.43465(19) 0.104(3) Uani 1 1 d G . . . .
H126 H 0.6850 0.1188 0.4312 0.124 Uiso 1 1 calc R . . . .
C127 C 0.9244(3) 0.2196(3) 0.56794(16) 0.100(3) Uani 1 1 d . . . . .
C128 C 0.9157(4) 0.2684(3) 0.59539(17) 0.111(4) Uani 1 1 d G . . . .
H128 H 0.8742 0.2809 0.6153 0.133 Uiso 1 1 calc R . . . .
C129 C 0.9688(4) 0.2985(2) 0.59306(19) 0.138(6) Uani 1 1 d G . . . .
H129 H 0.9630 0.3311 0.6114 0.165 Uiso 1 1 calc R . . . .
C130 C 1.0307(4) 0.2798(2) 0.5633(2) 0.125(5) Uani 1 1 d G . . . .
H130 H 1.0663 0.2999 0.5617 0.151 Uiso 1 1 calc R . . . .
C131 C 1.0395(3) 0.23101(17) 0.53585(15) 0.106(4) Uani 1 1 d G . . . .
C132 C 0.9863(3) 0.20092(16) 0.53817(13) 0.090(3) Uani 1 1 d G . . . .
N15B N 0.9951(3) 0.15214(19) 0.51073(16) 0.085(2) Uani 1 1 d G . . . .
C133 C 1.0570(3) 0.1334(2) 0.48096(15) 0.085(3) Uani 1 1 d G . . . .
C134 C 1.1101(3) 0.1635(3) 0.47864(17) 0.097(3) Uani 1 1 d G . . . .
H134 H 1.1516 0.1510 0.4587 0.116 Uiso 1 1 calc R . . . .
C135 C 1.1014(3) 0.2123(3) 0.50608(18) 0.108(4) Uani 1 1 d G . . . .
C136 C 0.9981(2) 0.0094(2) 0.43431(16) 0.079(3) Uani 1 1 d . . . . .
C137 C 1.0471(2) -0.0186(2) 0.39898(17) 0.082(3) Uani 1 1 d G . . . .
H137 H 1.0899 -0.0087 0.3913 0.098 Uiso 1 1 calc R . . . .
C138 C 1.0322(3) -0.0616(2) 0.37511(15) 0.089(3) Uani 1 1 d G . . . .
H138 H 1.0650 -0.0804 0.3515 0.106 Uiso 1 1 calc R . . . .
C139 C 0.9682(3) -0.0765(2) 0.38657(15) 0.096(3) Uani 1 1 d G . . . .
C140 C 0.9192(2) -0.04845(16) 0.42190(13) 0.083(3) Uani 1 1 d G . . . .
C141 C 0.9341(2) -0.00549(14) 0.44577(12) 0.081(3) Uani 1 1 d G . . . .
N16B N 0.8851(2) 0.02257(19) 0.48110(14) 0.082(2) Uani 1 1 d G . . . .
C142 C 0.8211(2) 0.0077(2) 0.49256(16) 0.090(3) Uani 1 1 d G . . . .
C143 C 0.8062(2) -0.0353(3) 0.46869(19) 0.107(4) Uani 1 1 d G . . . .
H143 H 0.7634 -0.0453 0.4764 0.129 Uiso 1 1 calc R . . . .
C144 C 0.8552(3) -0.0633(2) 0.43336(18) 0.106(4) Uani 1 1 d G . . . .
H144 H 0.8453 -0.0921 0.4174 0.127 Uiso 1 1 calc R . . . .
Ca6D Ca 0.7158(5) 0.0026(4) 0.6917(2) 0.190(3) Uani 0.5 1 d . . P . .
O15D O 0.6915(8) -0.0837(9) 0.7375(6) 0.266(9) Uani 1 1 d . . . . .
O16D O 0.7710(6) -0.0667(6) 0.6406(4) 0.187(4) Uani 1 1 d . . . . .
O17D O 0.6944(15) 0.0458(8) 0.6279(5) 0.379(19) Uani 1 1 d . . . . .
O18D O 0.7762(10) 0.0776(9) 0.6480(5) 0.251(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1D Ca3D 4.139(5) 1_465 ?
Ca1D O1C 2.413(16) . ?
Ca1D O1D 2.566(11) . ?
Ca1D O2D 2.380(13) . ?
Ca1D O3C 2.416(10) 2_675 ?
Ca1D O3D 2.369(14) . ?
Ca1D O4C 2.539(10) 2_675 ?
Ca1D C4C 2.839(16) 2_675 ?
Ca2D Ca2D 4.024(4) 2_666 ?
Ca2D O4D 2.373(9) . ?
Ca2D O5D 2.367(8) . ?
Ca2D O6D 2.413(9) . ?
Ca2D O15C 2.507(8) . ?
Ca2D O19C 2.509(7) 2_666 ?
Ca2D O20C 2.563(7) 2_666 ?
Ca2D O20C 2.385(7) . ?
Ca2D C20C 2.865(10) 2_666 ?
Ca3D Ca1D 4.139(5) 1_645 ?
Ca3D O1D 2.622(11) 1_645 ?
Ca3D O4C 2.363(12) 2_765 ?
Ca3D O7D 2.550(11) . ?
Ca3D O8D 2.229(19) . ?
Ca3D O17C 2.547(10) . ?
Ca3D O18C 2.429(8) . ?
Ca3D C18C 2.756(12) . ?
Ca4D Ca5D 3.932(3) . ?
Ca4D O7C 2.363(7) 1_545 ?
Ca4D O10D 2.400(9) . ?
Ca4D O11D 2.388(10) . ?
Ca4D O12C 2.370(8) 1_545 ?
Ca4D O27C 2.308(10) . ?
Ca4D O31C 2.487(6) . ?
Ca4D O32C 2.437(7) . ?
Ca4D C32C 2.839(12) . ?
Ca5D O11C 2.548(6) 1_545 ?
Ca5D O12C 2.488(7) 1_545 ?
Ca5D O12D 2.362(10) . ?
Ca5D O13D 2.365(10) . ?
Ca5D O14D 2.354(9) . ?
Ca5D O30C 2.329(7) 2_756 ?
Ca5D O32C 2.375(8) . ?
Ca5D C12C 2.878(10) 1_545 ?
O1A C2A 1.259(10) . ?
O1C C2C 1.25(2) . ?
O1D Ca3D 2.622(11) 1_465 ?
O2A C3A 1.247(11) . ?
O2C C2C 1.24(2) . ?
O3A C5A 1.229(11) . ?
O3C Ca1D 2.416(10) 2_675 ?
O3C C4C 1.249(13) . ?
O4A C6A 1.233(10) . ?
O4C Ca1D 2.539(10) 2_675 ?
O4C Ca3D 2.363(12) 2_765 ?
O4C C4C 1.256(15) . ?
O5A C8A 1.242(10) . ?
O5C C6C 1.22(3) . ?
O6A C9A 1.255(10) . ?
O6C C6C 1.14(2) . ?
O7A C11A 1.214(10) . ?
O7C Ca4D 2.363(7) 1_565 ?
O7C C8C 1.226(13) . ?
O8A C12A 1.249(9) . ?
O8C C8C 1.239(15) . ?
O9A C14A 1.211(10) . ?
O9C C10C 1.15(2) . ?
O10A C15A 1.231(10) . ?
O10C C10C 1.346(19) . ?
O11A C17A 1.215(11) . ?
O11C Ca5D 2.548(6) 1_565 ?
O11C C12C 1.283(12) . ?
O12A C18A 1.274(13) . ?
O12C Ca4D 2.370(8) 1_565 ?
O12C Ca5D 2.488(7) 1_565 ?
O12C C12C 1.233(11) . ?
O13A C20A 1.241(12) . ?
O13C C14C 1.185(19) . ?
O14A C21A 1.239(12) . ?
O14C C14C 1.082(18) . ?
O15A C23A 1.264(11) . ?
O15C C16C 1.267(13) . ?
O16A C24A 1.270(14) . ?
O16C C16C 1.230(13) . ?
O17A C24A 1.263(13) . ?
O17C C18C 1.213(12) . ?
O18C C18C 1.265(13) . ?
O19C Ca2D 2.509(7) 2_666 ?
O19C C20C 1.247(11) . ?
O20C Ca2D 2.563(7) 2_666 ?
O20C C20C 1.222(10) . ?
O21C C22C 1.23(2) . ?
O22C C22C 1.35(2) . ?
O23C C24C 1.267(14) . ?
O24C C24C 1.228(14) . ?
O25C C26C 1.26(2) . ?
O26C C26C 1.19(2) . ?
O27C C28C 1.275(16) . ?
O28C C28C 1.307(17) . ?
O29C C30C 1.26(3) . ?
O30C Ca5D 2.329(7) 2_756 ?
O30C C30C 1.247(18) . ?
O31C C32C 1.272(12) . ?
O32C C32C 1.231(12) . ?
N1A H1AA 0.8600 . ?
N1A H1AB 0.8600 . ?
N1A C1A 1.419(16) . ?
N2A H2A 0.8600 . ?
N2A C2A 1.319(11) . ?
N2A C10B 1.412(8) . ?
N3A H3A 0.8600 . ?
N3A C3A 1.320(11) . ?
N3A C4A 1.433(10) . ?
N4A H4A 0.8600 . ?
N4A C5A 1.358(12) . ?
N4A C28B 1.429(8) . ?
N5A H5A 0.8600 . ?
N5A C6A 1.317(10) . ?
N5A C7A 1.469(10) . ?
N6A H6A 0.8600 . ?
N6A C8A 1.309(10) . ?
N6A C46B 1.421(6) . ?
N7A H7A 0.8600 . ?
N7A C9A 1.321(10) . ?
N7A C10A 1.462(10) . ?
N8A H8A 0.8600 . ?
N8A C11A 1.342(10) . ?
N8A C64B 1.467(8) . ?
N9A H9A 0.8600 . ?
N9A C12A 1.340(11) . ?
N9A C13A 1.465(11) . ?
N10A H10A 0.8600 . ?
N10A C14A 1.393(11) . ?
N10A C82B 1.429(8) . ?
N11A H11A 0.8600 . ?
N11A C15A 1.337(12) . ?
N11A C16A 1.451(13) . ?
N12A H12A 0.8600 . ?
N12A C17A 1.357(12) . ?
N12A C100 1.387(10) . ?
N13A H13A 0.8600 . ?
N13A C18A 1.252(13) . ?
N13A C19A 1.504(14) . ?
N14A H14A 0.8600 . ?
N14A C20A 1.307(13) . ?
N14A C118 1.426(10) . ?
N15A H15A 0.8600 . ?
N15A C21A 1.285(13) . ?
N15A C22A 1.462(12) . ?
N16A H16A 0.8600 . ?
N16A C23A 1.306(12) . ?
N16A C136 1.431(8) . ?
C1A H1AC 0.9700 . ?
C1A H1AD 0.9700 . ?
C1A C1B 1.436(17) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N1B 1.3900 . ?
N1B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C2A 1.470(10) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B C1C 1.577(15) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.523(17) . ?
C3A C16B 1.496(9) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.480(17) . ?
C3C C13B 1.534(9) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C19B 1.510(10) . ?
C4C Ca1D 2.839(16) 2_675 ?
C5A C25B 1.426(10) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C5C C6C 1.519(17) . ?
C5C C27B 1.548(11) . ?
C6A C34B 1.494(9) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C37B 1.535(10) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.495(15) . ?
C7C C31B 1.554(10) . ?
C8A C43B 1.439(10) . ?
C9A C52B 1.488(10) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C9C C10C 1.53(2) . ?
C9C C45B 1.552(11) . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A C55B 1.550(8) . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B N2B 1.3900 . ?
N2B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C11A C61B 1.506(10) . ?
C11C H11C 0.9700 . ?
C11C H11D 0.9700 . ?
C11C C12C 1.522(14) . ?
C11C C49B 1.555(8) . ?
C12A C70B 1.428(10) . ?
C12C Ca5D 2.878(10) 1_565 ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13A C73B 1.559(11) . ?
C13C H13D 0.9700 . ?
C13C H13E 0.9700 . ?
C13C C14C 1.550(17) . ?
C13C C63B 1.575(9) . ?
C14A C79B 1.448(10) . ?
C15A C88B 1.451(11) . ?
C15C H15B 0.9700 . ?
C15C H15C 0.9700 . ?
C15C C16C 1.546(16) . ?
C15C C67B 1.550(10) . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A C91B 1.559(14) . ?
C17A C97B 1.468(13) . ?
C17C H17A 0.9700 . ?
C17C H17C 0.9700 . ?
C17C C18C 1.523(15) . ?
C17C C81B 1.549(9) . ?
C18A C106 1.468(12) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C109 1.457(15) . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C27B 1.3900 . ?
C24B N3B 1.3900 . ?
N3B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C19C H19C 0.9700 . ?
C19C H19D 0.9700 . ?
C19C C20C 1.564(15) . ?
C19C C85B 1.573(11) . ?
C20A C115 1.436(11) . ?
C20C Ca2D 2.865(10) 2_666 ?
C21A C124 1.483(12) . ?
C21C H21A 0.9700 . ?
C21C H21C 0.9700 . ?
C21C C22C 1.599(16) . ?
C21C C99B 1.558(16) . ?
C22A H22A 0.9700 . ?
C22A H22C 0.9700 . ?
C22A C127 1.546(15) . ?
C23A C133 1.466(10) . ?
C23C H23A 0.9700 . ?
C23C H23B 0.9700 . ?
C23C C24C 1.497(18) . ?
C23C C103 1.501(12) . ?
C24A C142 1.428(17) . ?
C25C H25A 0.9700 . ?
C25C H25B 0.9700 . ?
C25C C26C 1.53(2) . ?
C25C C117 1.543(16) . ?
C27C H27A 0.9700 . ?
C27C H27B 0.9700 . ?
C27C C28C 1.510(18) . ?
C27C C121 1.560(12) . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B C36B 1.3900 . ?
C33B N4B 1.3900 . ?
N4B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9300 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9300 . ?
C29C H29A 0.9700 . ?
C29C H29C 0.9700 . ?
C29C C30C 1.43(2) . ?
C29C C135 1.529(13) . ?
C31C H31A 0.9700 . ?
C31C H31B 0.9700 . ?
C31C C32C 1.462(15) . ?
C31C C139 1.574(9) . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C45B 1.3900 . ?
C42B N5B 1.3900 . ?
N5B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B H44B 0.9300 . ?
C44B C45B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B C51B 1.3900 . ?
C47B H47B 0.9300 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9300 . ?
C48B C49B 1.3900 . ?
C49B C50B 1.3900 . ?
C50B C51B 1.3900 . ?
C50B C54B 1.3900 . ?
C51B N6B 1.3900 . ?
N6B C52B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9300 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9300 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B H56B 0.9300 . ?
C56B C57B 1.3900 . ?
C57B H57B 0.9300 . ?
C57B C58B 1.3900 . ?
C58B H58B 0.9300 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C59B C63B 1.3900 . ?
C60B N7B 1.3900 . ?
N7B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C63B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B C69B 1.3900 . ?
C65B H65B 0.9300 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C68B C72B 1.3900 . ?
C69B N8B 1.3900 . ?
N8B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9300 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9300 . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B H74B 0.9300 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9300 . ?
C75B C76B 1.3900 . ?
C76B H76B 0.9300 . ?
C76B C77B 1.3900 . ?
C77B C78B 1.3900 . ?
C77B C81B 1.3900 . ?
C78B N9B 1.3900 . ?
N9B C79B 1.3900 . ?
C79B C80B 1.3900 . ?
C80B H80B 0.9300 . ?
C80B C81B 1.3900 . ?
C82B C83B 1.3900 . ?
C82B C87B 1.3900 . ?
C83B H83B 0.9300 . ?
C83B C84B 1.3900 . ?
C84B H84B 0.9300 . ?
C84B C85B 1.3900 . ?
C85B C86B 1.3900 . ?
C86B C87B 1.3900 . ?
C86B C90B 1.3900 . ?
C87B N10B 1.3900 . ?
N10B C88B 1.3900 . ?
C88B C89B 1.3900 . ?
C89B H89B 0.9300 . ?
C89B C90B 1.3900 . ?
C90B H90B 0.9300 . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C92B H92B 0.9300 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9300 . ?
C93B C94B 1.3900 . ?
C94B H94B 0.9300 . ?
C94B C95B 1.3900 . ?
C95B C96B 1.3900 . ?
C95B C99B 1.3900 . ?
C96B N11B 1.3900 . ?
N11B C97B 1.3900 . ?
C97B C98B 1.3900 . ?
C98B H98B 0.9300 . ?
C98B C99B 1.3900 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 H101 0.9300 . ?
C101 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 C108 1.3900 . ?
C105 N12B 1.3900 . ?
N12B C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
C107 C108 1.3900 . ?
C108 H108 0.9300 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 H110 0.9300 . ?
C110 C111 1.3900 . ?
C111 H111 0.9300 . ?
C111 C112 1.3900 . ?
C112 H112 0.9300 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C113 C117 1.3900 . ?
C114 N13B 1.3900 . ?
N13B C115 1.3900 . ?
C115 C116 1.3900 . ?
C116 H116 0.9300 . ?
C116 C117 1.3900 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C119 H119 0.9300 . ?
C119 C120 1.3900 . ?
C120 H120 0.9300 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C122 C126 1.3900 . ?
C123 N14B 1.3900 . ?
N14B C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 H125 0.9300 . ?
C125 C126 1.3900 . ?
C126 H126 0.9300 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 H128 0.9300 . ?
C128 C129 1.3900 . ?
C129 H129 0.9300 . ?
C129 C130 1.3900 . ?
C130 H130 0.9300 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
C131 C135 1.3900 . ?
C132 N15B 1.3900 . ?
N15B C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 H134 0.9300 . ?
C134 C135 1.3900 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 H137 0.9300 . ?
C137 C138 1.3900 . ?
C138 H138 0.9300 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C140 C144 1.3900 . ?
C141 N16B 1.3900 . ?
N16B C142 1.3900 . ?
C142 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C144 1.3900 . ?
C144 H144 0.9300 . ?
Ca6D O15D 2.298(16) . ?
Ca6D O16D 2.227(15) . ?
Ca6D O17D 2.219(17) . ?
Ca6D O18D 2.377(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1C Ca1D Ca3D 87.7(5) . 1_465 ?
O1C Ca1D O1D 91.8(5) . . ?
O1C Ca1D O3C 95.2(5) . 2_675 ?
O1C Ca1D O4C 83.1(6) . 2_675 ?
O1C Ca1D C4C 88.4(6) . 2_675 ?
O1D Ca1D Ca3D 37.6(2) . 1_465 ?
O1D Ca1D C4C 94.1(4) . 2_675 ?
O2D Ca1D Ca3D 84.4(4) . 1_465 ?
O2D Ca1D O1C 171.3(7) . . ?
O2D Ca1D O1D 84.0(4) . . ?
O2D Ca1D O3C 80.3(4) . 2_675 ?
O2D Ca1D O4C 88.3(4) . 2_675 ?
O2D Ca1D C4C 84.4(4) . 2_675 ?
O3C Ca1D Ca3D 82.0(2) 2_675 1_465 ?
O3C Ca1D O1D 118.7(4) 2_675 . ?
O3C Ca1D O4C 52.2(3) 2_675 2_675 ?
O3C Ca1D C4C 25.9(3) 2_675 2_675 ?
O3D Ca1D Ca3D 161.7(3) . 1_465 ?
O3D Ca1D O1C 92.4(6) . . ?
O3D Ca1D O1D 160.5(4) . . ?
O3D Ca1D O2D 94.0(5) . . ?
O3D Ca1D O3C 79.8(4) . 2_675 ?
O3D Ca1D O4C 130.8(4) . 2_675 ?
O3D Ca1D C4C 105.0(4) . 2_675 ?
O4C Ca1D Ca3D 31.1(3) 2_675 1_465 ?
O4C Ca1D O1D 68.6(3) 2_675 . ?
O4C Ca1D C4C 26.3(3) 2_675 2_675 ?
C4C Ca1D Ca3D 56.7(3) 2_675 1_465 ?
O4D Ca2D Ca2D 82.0(2) . 2_666 ?
O4D Ca2D O6D 164.1(3) . . ?
O4D Ca2D O15C 84.4(3) . . ?
O4D Ca2D O19C 111.5(3) . 2_666 ?
O4D Ca2D O20C 85.9(3) . . ?
O4D Ca2D O20C 81.3(3) . 2_666 ?
O4D Ca2D C20C 98.6(3) . 2_666 ?
O5D Ca2D Ca2D 153.5(2) . 2_666 ?
O5D Ca2D O4D 90.3(3) . . ?
O5D Ca2D O6D 91.2(3) . . ?
O5D Ca2D O15C 78.6(3) . . ?
O5D Ca2D O19C 79.2(3) . 2_666 ?
O5D Ca2D O20C 167.7(3) . . ?
O5D Ca2D O20C 119.7(3) . 2_666 ?
O5D Ca2D C20C 101.5(3) . 2_666 ?
O6D Ca2D Ca2D 103.1(2) . 2_666 ?
O6D Ca2D O15C 80.4(3) . . ?
O6D Ca2D O19C 84.3(3) . 2_666 ?
O6D Ca2D O20C 111.5(3) . 2_666 ?
O6D Ca2D C20C 96.6(3) . 2_666 ?
O15C Ca2D Ca2D 125.28(18) . 2_666 ?
O15C Ca2D O19C 152.7(2) . 2_666 ?
O15C Ca2D O20C 156.5(3) . 2_666 ?
O15C Ca2D C20C 177.0(3) . 2_666 ?
O19C Ca2D Ca2D 80.20(19) 2_666 2_666 ?
O19C Ca2D O20C 50.8(2) 2_666 2_666 ?
O19C Ca2D C20C 25.8(2) 2_666 2_666 ?
O20C Ca2D Ca2D 37.08(17) . 2_666 ?
O20C Ca2D Ca2D 34.13(16) 2_666 2_666 ?
O20C Ca2D O6D 89.4(3) . . ?
O20C Ca2D O15C 89.4(2) . . ?
O20C Ca2D O19C 113.1(3) . 2_666 ?
O20C Ca2D O20C 71.2(3) . 2_666 ?
O20C Ca2D C20C 25.2(2) 2_666 2_666 ?
O20C Ca2D C20C 90.7(3) . 2_666 ?
C20C Ca2D Ca2D 55.3(2) 2_666 2_666 ?
O1D Ca3D Ca1D 36.6(2) 1_645 1_645 ?
O1D Ca3D C18C 178.0(4) 1_645 . ?
O4C Ca3D Ca1D 33.7(2) 2_765 1_645 ?
O4C Ca3D O1D 70.3(3) 2_765 1_645 ?
O4C Ca3D O7D 135.3(4) 2_765 . ?
O4C Ca3D O17C 89.1(3) 2_765 . ?
O4C Ca3D O18C 117.0(3) 2_765 . ?
O4C Ca3D C18C 109.3(3) 2_765 . ?
O7D Ca3D Ca1D 107.8(3) . 1_645 ?
O7D Ca3D O1D 74.7(3) . 1_645 ?
O7D Ca3D C18C 106.5(4) . . ?
O8D Ca3D Ca1D 74.5(3) . 1_645 ?
O8D Ca3D O1D 79.7(4) . 1_645 ?
O8D Ca3D O4C 73.3(4) . 2_765 ?
O8D Ca3D O7D 73.8(4) . . ?
O8D Ca3D O17C 112.8(4) . . ?
O8D Ca3D O18C 79.7(4) . . ?
O8D Ca3D C18C 102.1(4) . . ?
O17C Ca3D Ca1D 120.4(2) . 1_645 ?
O17C Ca3D O1D 152.4(3) . 1_645 ?
O17C Ca3D O7D 131.6(3) . . ?
O17C Ca3D C18C 26.1(3) . . ?
O18C Ca3D Ca1D 145.9(2) . 1_645 ?
O18C Ca3D O1D 154.6(4) . 1_645 ?
O18C Ca3D O7D 85.5(3) . . ?
O18C Ca3D O17C 51.8(3) . . ?
O18C Ca3D C18C 27.3(3) . . ?
C18C Ca3D Ca1D 142.9(3) . 1_645 ?
O7C Ca4D Ca5D 121.5(2) 1_545 . ?
O7C Ca4D O10D 75.8(3) 1_545 . ?
O7C Ca4D O11D 84.7(3) 1_545 . ?
O7C Ca4D O12C 84.7(3) 1_545 1_545 ?
O7C Ca4D O31C 149.6(3) 1_545 . ?
O7C Ca4D O32C 155.0(3) 1_545 . ?
O7C Ca4D C32C 169.1(3) 1_545 . ?
O10D Ca4D Ca5D 158.5(2) . . ?
O10D Ca4D O31C 79.7(3) . . ?
O10D Ca4D O32C 129.2(3) . . ?
O10D Ca4D C32C 105.4(3) . . ?
O11D Ca4D Ca5D 94.5(3) . . ?
O11D Ca4D O10D 100.0(4) . . ?
O11D Ca4D O31C 82.2(3) . . ?
O11D Ca4D O32C 89.6(3) . . ?
O11D Ca4D C32C 84.5(3) . . ?
O12C Ca4D Ca5D 37.00(15) 1_545 . ?
O12C Ca4D O10D 158.1(3) 1_545 . ?
O12C Ca4D O11D 87.9(3) 1_545 . ?
O12C Ca4D O31C 121.9(3) 1_545 . ?
O12C Ca4D O32C 70.8(2) 1_545 . ?
O12C Ca4D C32C 95.6(3) 1_545 . ?
O27C Ca4D Ca5D 77.4(2) . . ?
O27C Ca4D O7C 102.8(3) . 1_545 ?
O27C Ca4D O10D 86.7(4) . . ?
O27C Ca4D O11D 171.0(4) . . ?
O27C Ca4D O12C 87.9(3) . 1_545 ?
O27C Ca4D O31C 93.4(3) . . ?
O27C Ca4D O32C 81.6(3) . . ?
O27C Ca4D C32C 88.0(3) . . ?
O31C Ca4D Ca5D 86.8(2) . . ?
O31C Ca4D C32C 26.6(3) . . ?
O32C Ca4D Ca5D 34.69(18) . . ?
O32C Ca4D O31C 52.1(3) . . ?
O32C Ca4D C32C 25.6(3) . . ?
C32C Ca4D Ca5D 60.2(3) . . ?
O11C Ca5D Ca4D 84.1(2) 1_545 . ?
O11C Ca5D C12C 26.5(2) 1_545 1_545 ?
O12C Ca5D Ca4D 34.97(18) 1_545 . ?
O12C Ca5D O11C 51.7(3) 1_545 1_545 ?
O12C Ca5D C12C 25.2(3) 1_545 1_545 ?
O12D Ca5D Ca4D 75.3(4) . . ?
O12D Ca5D O11C 83.6(3) . 1_545 ?
O12D Ca5D O12C 86.3(3) . 1_545 ?
O12D Ca5D O13D 162.7(5) . . ?
O12D Ca5D O32C 79.2(5) . . ?
O12D Ca5D C12C 83.2(3) . 1_545 ?
O13D Ca5D Ca4D 93.2(3) . . ?
O13D Ca5D O11C 108.4(3) . 1_545 ?
O13D Ca5D O12C 91.6(3) . 1_545 ?
O13D Ca5D O32C 83.9(3) . . ?
O13D Ca5D C12C 102.0(3) . 1_545 ?
O14D Ca5D Ca4D 158.4(2) . . ?
O14D Ca5D O11C 75.5(3) . 1_545 ?
O14D Ca5D O12C 123.4(3) . 1_545 ?
O14D Ca5D O12D 108.7(7) . . ?
O14D Ca5D O13D 86.8(6) . . ?
O14D Ca5D O32C 164.1(4) . . ?
O14D Ca5D C12C 100.6(3) . 1_545 ?
O30C Ca5D Ca4D 123.4(2) 2_756 . ?
O30C Ca5D O11C 146.9(3) 2_756 1_545 ?
O30C Ca5D O12C 158.4(3) 2_756 1_545 ?
O30C Ca5D O12D 86.2(3) 2_756 . ?
O30C Ca5D O13D 89.6(3) 2_756 . ?
O30C Ca5D O14D 78.2(3) 2_756 . ?
O30C Ca5D O32C 88.8(3) 2_756 . ?
O30C Ca5D C12C 168.4(3) 2_756 1_545 ?
O32C Ca5D Ca4D 35.74(17) . . ?
O32C Ca5D O11C 119.7(3) . 1_545 ?
O32C Ca5D O12C 69.8(2) . 1_545 ?
O32C Ca5D C12C 93.9(3) . 1_545 ?
C12C Ca5D Ca4D 58.2(3) 1_545 . ?
C2C O1C Ca1D 159.7(16) . . ?
Ca1D O1D Ca3D 105.8(4) . 1_465 ?
C4C O3C Ca1D 96.3(9) . 2_675 ?
Ca3D O4C Ca1D 115.1(4) 2_765 2_675 ?
C4C O4C Ca1D 90.3(8) . 2_675 ?
C4C O4C Ca3D 149.5(10) . 2_765 ?
C8C O7C Ca4D 131.2(8) . 1_565 ?
C12C O11C Ca5D 91.3(5) . 1_565 ?
Ca4D O12C Ca5D 108.0(3) 1_565 1_565 ?
C12C O12C Ca4D 143.3(7) . 1_565 ?
C12C O12C Ca5D 95.3(7) . 1_565 ?
C16C O15C Ca2D 131.3(7) . . ?
C18C O17C Ca3D 86.6(8) . . ?
C18C O18C Ca3D 90.9(7) . . ?
C20C O19C Ca2D 93.3(6) . 2_666 ?
Ca2D O20C Ca2D 108.8(3) . 2_666 ?
C20C O20C Ca2D 134.6(7) . . ?
C20C O20C Ca2D 91.3(6) . 2_666 ?
C28C O27C Ca4D 142.7(10) . . ?
C30C O30C Ca5D 138.0(9) . 2_756 ?
C32C O31C Ca4D 92.3(6) . . ?
Ca5D O32C Ca4D 109.6(3) . . ?
C32C O32C Ca4D 95.8(7) . . ?
C32C O32C Ca5D 154.4(8) . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C2A N2A H2A 114.5 . . ?
C2A N2A C10B 131.0(6) . . ?
C10B N2A H2A 114.5 . . ?
C3A N3A H3A 118.5 . . ?
C3A N3A C4A 123.0(7) . . ?
C4A N3A H3A 118.5 . . ?
C5A N4A H4A 115.2 . . ?
C5A N4A C28B 129.6(7) . . ?
C28B N4A H4A 115.2 . . ?
C6A N5A H5A 120.8 . . ?
C6A N5A C7A 118.4(7) . . ?
C7A N5A H5A 120.8 . . ?
C8A N6A H6A 114.9 . . ?
C8A N6A C46B 130.2(7) . . ?
C46B N6A H6A 114.9 . . ?
C9A N7A H7A 119.0 . . ?
C9A N7A C10A 122.1(7) . . ?
C10A N7A H7A 119.0 . . ?
C11A N8A H8A 117.1 . . ?
C11A N8A C64B 125.8(7) . . ?
C64B N8A H8A 117.1 . . ?
C12A N9A H9A 119.3 . . ?
C12A N9A C13A 121.5(7) . . ?
C13A N9A H9A 119.3 . . ?
C14A N10A H10A 116.8 . . ?
C14A N10A C82B 126.4(7) . . ?
C82B N10A H10A 116.8 . . ?
C15A N11A H11A 118.6 . . ?
C15A N11A C16A 122.9(8) . . ?
C16A N11A H11A 118.6 . . ?
C17A N12A H12A 115.1 . . ?
C17A N12A C100 129.8(8) . . ?
C100 N12A H12A 115.1 . . ?
C18A N13A H13A 116.7 . . ?
C18A N13A C19A 126.6(9) . . ?
C19A N13A H13A 116.7 . . ?
C20A N14A H14A 114.9 . . ?
C20A N14A C118 130.3(8) . . ?
C118 N14A H14A 114.9 . . ?
C21A N15A H15A 116.5 . . ?
C21A N15A C22A 127.0(10) . . ?
C22A N15A H15A 116.5 . . ?
C23A N16A H16A 116.3 . . ?
C23A N16A C136 127.5(8) . . ?
C136 N16A H16A 116.3 . . ?
N1A C1A H1AC 108.0 . . ?
N1A C1A H1AD 108.0 . . ?
N1A C1A C1B 117.1(10) . . ?
H1AC C1A H1AD 107.3 . . ?
C1B C1A H1AC 108.0 . . ?
C1B C1A H1AD 108.0 . . ?
C2B C1B C1A 120.6(6) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B C1A 118.9(6) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C9B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C9B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
N1B C6B C5B 120.0 . . ?
C6B N1B C7B 120.0 . . ?
N1B C7B C2A 114.7(5) . . ?
C8B C7B N1B 120.0 . . ?
C8B C7B C2A 125.3(5) . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C5B C9B C1C 126.6(8) . . ?
C8B C9B C5B 120.0 . . ?
C8B C9B C1C 113.1(8) . . ?
C9B C1C H1CA 109.3 . . ?
C9B C1C H1CB 109.3 . . ?
H1CA C1C H1CB 107.9 . . ?
C2C C1C C9B 111.8(13) . . ?
C2C C1C H1CA 109.3 . . ?
C2C C1C H1CB 109.3 . . ?
O1A C2A N2A 122.9(8) . . ?
O1A C2A C7B 120.7(8) . . ?
N2A C2A C7B 116.4(7) . . ?
O1C C2C C1C 115(2) . . ?
O2C C2C O1C 134(2) . . ?
O2C C2C C1C 111.2(17) . . ?
O2A C3A N3A 124.9(8) . . ?
O2A C3A C16B 116.8(8) . . ?
N3A C3A C16B 118.3(8) . . ?
H3CA C3C H3CB 108.3 . . ?
C4C C3C H3CA 109.8 . . ?
C4C C3C H3CB 109.8 . . ?
C4C C3C C13B 109.3(8) . . ?
C13B C3C H3CA 109.8 . . ?
C13B C3C H3CB 109.8 . . ?
N3A C4A H4AA 108.0 . . ?
N3A C4A H4AB 108.0 . . ?
N3A C4A C19B 117.1(7) . . ?
H4AA C4A H4AB 107.3 . . ?
C19B C4A H4AA 108.0 . . ?
C19B C4A H4AB 108.0 . . ?
O3C C4C Ca1D 57.8(8) . 2_675 ?
O3C C4C O4C 121.1(14) . . ?
O3C C4C C3C 121.4(13) . . ?
O4C C4C Ca1D 63.4(8) . 2_675 ?
O4C C4C C3C 117.5(11) . . ?
C3C C4C Ca1D 178.0(8) . 2_675 ?
O3A C5A N4A 121.3(8) . . ?
O3A C5A C25B 120.4(10) . . ?
N4A C5A C25B 118.3(8) . . ?
H5CA C5C H5CB 106.9 . . ?
C6C C5C H5CA 107.3 . . ?
C6C C5C H5CB 107.3 . . ?
C6C C5C C27B 120.3(14) . . ?
C27B C5C H5CA 107.3 . . ?
C27B C5C H5CB 107.3 . . ?
O4A C6A N5A 126.1(8) . . ?
O4A C6A C34B 116.0(8) . . ?
N5A C6A C34B 117.8(8) . . ?
O5C C6C C5C 112(2) . . ?
O6C C6C O5C 122(2) . . ?
O6C C6C C5C 121(2) . . ?
N5A C7A H7AA 108.5 . . ?
N5A C7A H7AB 108.5 . . ?
N5A C7A C37B 115.3(6) . . ?
H7AA C7A H7AB 107.5 . . ?
C37B C7A H7AA 108.5 . . ?
C37B C7A H7AB 108.5 . . ?
H7CA C7C H7CB 108.2 . . ?
C8C C7C H7CA 109.6 . . ?
C8C C7C H7CB 109.6 . . ?
C8C C7C C31B 110.1(8) . . ?
C31B C7C H7CA 109.6 . . ?
C31B C7C H7CB 109.6 . . ?
O5A C8A N6A 122.3(8) . . ?
O5A C8A C43B 118.0(7) . . ?
N6A C8A C43B 119.7(8) . . ?
O7C C8C O8C 121.0(12) . . ?
O7C C8C C7C 121.6(13) . . ?
O8C C8C C7C 117.4(12) . . ?
O6A C9A N7A 122.0(8) . . ?
O6A C9A C52B 118.5(7) . . ?
N7A C9A C52B 119.3(8) . . ?
H9CA C9C H9CB 107.9 . . ?
C10C C9C H9CA 109.2 . . ?
C10C C9C H9CB 109.2 . . ?
C10C C9C C45B 111.9(9) . . ?
C45B C9C H9CA 109.2 . . ?
C45B C9C H9CB 109.2 . . ?
N7A C10A H10B 108.1 . . ?
N7A C10A H10C 108.1 . . ?
N7A C10A C55B 116.9(5) . . ?
H10B C10A H10C 107.3 . . ?
C55B C10A H10B 108.1 . . ?
C55B C10A H10C 108.1 . . ?
C11B C10B N2A 126.6(3) . . ?
C11B C10B C15B 120.0 . . ?
C15B C10B N2A 112.8(3) . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B C3C 114.2(4) . . ?
C14B C13B C3C 125.4(4) . . ?
C14B C13B C12B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C18B 120.0 . . ?
C15B C14B C18B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
N2B C15B C10B 120.0 . . ?
N2B C15B C14B 120.0 . . ?
C15B N2B C16B 120.0 . . ?
N2B C16B C3A 112.9(5) . . ?
C17B C16B C3A 125.9(5) . . ?
C17B C16B N2B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C14B C18B H18B 120.0 . . ?
C17B C18B C14B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
O9C C10C O10C 126(2) . . ?
O9C C10C C9C 122.0(19) . . ?
O10C C10C C9C 111.4(18) . . ?
O7A C11A N8A 127.7(9) . . ?
O7A C11A C61B 119.1(7) . . ?
N8A C11A C61B 113.2(8) . . ?
H11C C11C H11D 107.8 . . ?
C12C C11C H11C 109.1 . . ?
C12C C11C H11D 109.1 . . ?
C12C C11C C49B 112.6(7) . . ?
C49B C11C H11C 109.1 . . ?
C49B C11C H11D 109.1 . . ?
O8A C12A N9A 120.9(8) . . ?
O8A C12A C70B 120.4(8) . . ?
N9A C12A C70B 118.8(6) . . ?
O11C C12C Ca5D 62.3(5) . 1_565 ?
O11C C12C C11C 119.9(9) . . ?
O12C C12C Ca5D 59.4(5) . 1_565 ?
O12C C12C O11C 121.5(9) . . ?
O12C C12C C11C 118.5(11) . . ?
C11C C12C Ca5D 172.6(6) . 1_565 ?
N9A C13A H13B 108.6 . . ?
N9A C13A H13C 108.6 . . ?
N9A C13A C73B 114.8(6) . . ?
H13B C13A H13C 107.5 . . ?
C73B C13A H13B 108.6 . . ?
C73B C13A H13C 108.6 . . ?
H13D C13C H13E 107.7 . . ?
C14C C13C H13D 108.9 . . ?
C14C C13C H13E 108.9 . . ?
C14C C13C C63B 113.3(9) . . ?
C63B C13C H13D 108.9 . . ?
C63B C13C H13E 108.9 . . ?
O9A C14A N10A 123.7(9) . . ?
O9A C14A C79B 121.4(7) . . ?
N10A C14A C79B 114.9(8) . . ?
O13C C14C C13C 119.2(17) . . ?
O14C C14C O13C 126(2) . . ?
O14C C14C C13C 115.0(19) . . ?
O10A C15A N11A 120.5(9) . . ?
O10A C15A C88B 120.0(10) . . ?
N11A C15A C88B 119.4(8) . . ?
H15B C15C H15C 107.5 . . ?
C16C C15C H15B 108.5 . . ?
C16C C15C H15C 108.5 . . ?
C16C C15C C67B 115.0(7) . . ?
C67B C15C H15B 108.5 . . ?
C67B C15C H15C 108.5 . . ?
N11A C16A H16B 108.3 . . ?
N11A C16A H16C 108.3 . . ?
N11A C16A C91B 116.0(8) . . ?
H16B C16A H16C 107.4 . . ?
C91B C16A H16B 108.3 . . ?
C91B C16A H16C 108.3 . . ?
O15C C16C C15C 115.8(11) . . ?
O16C C16C O15C 125.4(12) . . ?
O16C C16C C15C 118.8(11) . . ?
O11A C17A N12A 124.9(11) . . ?
O11A C17A C97B 119.4(9) . . ?
N12A C17A C97B 115.7(9) . . ?
H17A C17C H17C 107.8 . . ?
C18C C17C H17A 108.9 . . ?
C18C C17C H17C 108.9 . . ?
C18C C17C C81B 113.2(8) . . ?
C81B C17C H17A 108.9 . . ?
C81B C17C H17C 108.9 . . ?
O12A C18A C106 115.6(11) . . ?
N13A C18A O12A 122.9(10) . . ?
N13A C18A C106 121.5(10) . . ?
O17C C18C Ca3D 67.3(7) . . ?
O17C C18C O18C 122.7(11) . . ?
O17C C18C C17C 119.2(12) . . ?
O18C C18C Ca3D 61.8(6) . . ?
O18C C18C C17C 118.0(9) . . ?
C17C C18C Ca3D 156.2(8) . . ?
N13A C19A H19A 108.3 . . ?
N13A C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C109 C19A N13A 115.9(9) . . ?
C109 C19A H19A 108.3 . . ?
C109 C19A H19B 108.3 . . ?
C20B C19B C4A 118.0(4) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B C4A 122.0(4) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C27B 120.0 . . ?
C24B C23B C27B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B N3B 120.0 . . ?
N3B C24B C19B 120.0 . . ?
C25B N3B C24B 120.0 . . ?
N3B C25B C5A 117.7(6) . . ?
N3B C25B C26B 120.0 . . ?
C26B C25B C5A 122.0(6) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C23B C27B C5C 122.2(8) . . ?
C26B C27B C5C 117.7(8) . . ?
C26B C27B C23B 120.0 . . ?
H19C C19C H19D 107.1 . . ?
C20C C19C H19C 107.7 . . ?
C20C C19C H19D 107.7 . . ?
C20C C19C C85B 118.3(8) . . ?
C85B C19C H19C 107.7 . . ?
C85B C19C H19D 107.7 . . ?
O13A C20A N14A 124.2(10) . . ?
O13A C20A C115 116.8(12) . . ?
N14A C20A C115 119.0(10) . . ?
O19C C20C Ca2D 61.0(5) . 2_666 ?
O19C C20C C19C 116.3(9) . . ?
O20C C20C Ca2D 63.4(5) . 2_666 ?
O20C C20C O19C 123.5(9) . . ?
O20C C20C C19C 120.0(9) . . ?
C19C C20C Ca2D 173.7(7) . 2_666 ?
O14A C21A N15A 122.1(11) . . ?
O14A C21A C124 113.9(11) . . ?
N15A C21A C124 123.8(10) . . ?
H21A C21C H21C 108.6 . . ?
C22C C21C H21A 110.4 . . ?
C22C C21C H21C 110.4 . . ?
C99B C21C H21A 110.4 . . ?
C99B C21C H21C 110.4 . . ?
C99B C21C C22C 106.6(12) . . ?
N15A C22A H22A 108.8 . . ?
N15A C22A H22C 108.8 . . ?
N15A C22A C127 113.9(9) . . ?
H22A C22A H22C 107.7 . . ?
C127 C22A H22A 108.8 . . ?
C127 C22A H22C 108.8 . . ?
O21C C22C O22C 125.6(17) . . ?
O21C C22C C21C 106.8(16) . . ?
O22C C22C C21C 126.8(18) . . ?
O15A C23A N16A 125.3(8) . . ?
O15A C23A C133 115.7(8) . . ?
N16A C23A C133 118.9(10) . . ?
H23A C23C H23B 107.2 . . ?
C24C C23C H23A 108.0 . . ?
C24C C23C H23B 108.0 . . ?
C24C C23C C103 117.4(11) . . ?
C103 C23C H23A 108.0 . . ?
C103 C23C H23B 108.0 . . ?
O16A C24A C142 116.6(11) . . ?
O17A C24A O16A 119.0(15) . . ?
O17A C24A C142 124.4(12) . . ?
O23C C24C C23C 117.0(14) . . ?
O24C C24C O23C 121.1(14) . . ?
O24C C24C C23C 120.8(11) . . ?
H25A C25C H25B 108.3 . . ?
C26C C25C H25A 109.9 . . ?
C26C C25C H25B 109.9 . . ?
C26C C25C C117 108.8(13) . . ?
C117 C25C H25A 109.9 . . ?
C117 C25C H25B 109.9 . . ?
O25C C26C C25C 114(2) . . ?
O26C C26C O25C 125(2) . . ?
O26C C26C C25C 120.0(18) . . ?
H27A C27C H27B 107.4 . . ?
C28C C27C H27A 108.4 . . ?
C28C C27C H27B 108.4 . . ?
C28C C27C C121 115.6(10) . . ?
C121 C27C H27A 108.4 . . ?
C121 C27C H27B 108.4 . . ?
C29B C28B N4A 124.2(4) . . ?
C29B C28B C33B 120.0 . . ?
C33B C28B N4A 115.3(4) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B C7C 115.3(6) . . ?
C32B C31B C7C 124.3(6) . . ?
C32B C31B C30B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B C36B 120.0 . . ?
C33B C32B C36B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
N4B C33B C28B 120.0 . . ?
N4B C33B C32B 120.0 . . ?
C33B N4B C34B 120.0 . . ?
N4B C34B C6A 115.4(5) . . ?
N4B C34B C35B 120.0 . . ?
C35B C34B C6A 123.8(5) . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C32B C36B H36B 120.0 . . ?
C35B C36B C32B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
O27C C28C O28C 120.6(13) . . ?
O27C C28C C27C 119.5(15) . . ?
O28C C28C C27C 119.9(14) . . ?
H29A C29C H29C 107.1 . . ?
C30C C29C H29A 107.7 . . ?
C30C C29C H29C 107.7 . . ?
C30C C29C C135 118.5(11) . . ?
C135 C29C H29A 107.7 . . ?
C135 C29C H29C 107.7 . . ?
O29C C30C C29C 120.3(18) . . ?
O30C C30C O29C 118(2) . . ?
O30C C30C C29C 121.3(18) . . ?
H31A C31C H31B 107.9 . . ?
C32C C31C H31A 109.2 . . ?
C32C C31C H31B 109.2 . . ?
C32C C31C C139 111.9(8) . . ?
C139 C31C H31A 109.2 . . ?
C139 C31C H31B 109.2 . . ?
O31C C32C Ca4D 61.1(5) . . ?
O31C C32C C31C 118.1(11) . . ?
O32C C32C Ca4D 58.7(6) . . ?
O32C C32C O31C 119.6(10) . . ?
O32C C32C C31C 122.0(11) . . ?
C31C C32C Ca4D 171.6(8) . . ?
C38B C37B C7A 118.4(4) . . ?
C38B C37B C42B 120.0 . . ?
C42B C37B C7A 121.6(4) . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B C45B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B N5B 120.0 . . ?
N5B C42B C37B 120.0 . . ?
C42B N5B C43B 120.0 . . ?
N5B C43B C8A 114.1(5) . . ?
C44B C43B C8A 125.6(5) . . ?
C44B C43B N5B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C41B C45B C9C 128.9(5) . . ?
C44B C45B C9C 111.0(5) . . ?
C44B C45B C41B 120.0 . . ?
C47B C46B N6A 125.0(3) . . ?
C47B C46B C51B 120.0 . . ?
C51B C46B N6A 114.0(3) . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B C11C 114.4(4) . . ?
C50B C49B C11C 125.4(4) . . ?
C50B C49B C48B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B C54B 120.0 . . ?
C51B C50B C54B 120.0 . . ?
C50B C51B C46B 120.0 . . ?
N6B C51B C46B 120.0 . . ?
N6B C51B C50B 120.0 . . ?
C51B N6B C52B 120.0 . . ?
N6B C52B C9A 114.0(4) . . ?
C53B C52B C9A 125.6(4) . . ?
C53B C52B N6B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C50B C54B H54B 120.0 . . ?
C53B C54B C50B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C56B C55B C10A 119.1(4) . . ?
C56B C55B C60B 120.0 . . ?
C60B C55B C10A 120.9(4) . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C58B C59B C63B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B C63B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B N7B 120.0 . . ?
N7B C60B C55B 120.0 . . ?
C60B N7B C61B 120.0 . . ?
N7B C61B C11A 117.4(4) . . ?
C62B C61B C11A 122.5(4) . . ?
C62B C61B N7B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C59B C63B C13C 122.8(5) . . ?
C62B C63B C13C 117.2(5) . . ?
C62B C63B C59B 120.0 . . ?
C65B C64B N8A 127.1(3) . . ?
C65B C64B C69B 120.0 . . ?
C69B C64B N8A 111.8(3) . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B C15C 114.6(5) . . ?
C68B C67B C15C 125.4(5) . . ?
C68B C67B C66B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B C72B 120.0 . . ?
C69B C68B C72B 120.0 . . ?
C68B C69B C64B 120.0 . . ?
N8B C69B C64B 120.0 . . ?
N8B C69B C68B 120.0 . . ?
C70B N8B C69B 120.0 . . ?
N8B C70B C12A 115.2(4) . . ?
N8B C70B C71B 120.0 . . ?
C71B C70B C12A 123.9(4) . . ?
C70B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C68B C72B H72B 120.0 . . ?
C71B C72B C68B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C74B C73B C13A 118.5(4) . . ?
C74B C73B C78B 120.0 . . ?
C78B C73B C13A 121.4(4) . . ?
C73B C74B H74B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B C81B 120.0 . . ?
C78B C77B C81B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
N9B C78B C73B 120.0 . . ?
N9B C78B C77B 120.0 . . ?
C79B N9B C78B 120.0 . . ?
N9B C79B C14A 118.0(5) . . ?
N9B C79B C80B 120.0 . . ?
C80B C79B C14A 121.9(5) . . ?
C79B C80B H80B 120.0 . . ?
C79B C80B C81B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C77B C81B C17C 123.2(6) . . ?
C80B C81B C17C 116.8(6) . . ?
C80B C81B C77B 120.0 . . ?
C83B C82B N10A 127.4(3) . . ?
C83B C82B C87B 120.0 . . ?
C87B C82B N10A 111.7(3) . . ?
C82B C83B H83B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C84B C85B C19C 115.5(4) . . ?
C86B C85B C19C 124.4(4) . . ?
C86B C85B C84B 120.0 . . ?
C85B C86B C90B 120.0 . . ?
C87B C86B C85B 120.0 . . ?
C87B C86B C90B 120.0 . . ?
C86B C87B C82B 120.0 . . ?
C86B C87B N10B 120.0 . . ?
N10B C87B C82B 120.0 . . ?
C88B N10B C87B 120.0 . . ?
N10B C88B C15A 114.8(5) . . ?
N10B C88B C89B 120.0 . . ?
C89B C88B C15A 124.6(5) . . ?
C88B C89B H89B 120.0 . . ?
C90B C89B C88B 120.0 . . ?
C90B C89B H89B 120.0 . . ?
C86B C90B H90B 120.0 . . ?
C89B C90B C86B 120.0 . . ?
C89B C90B H90B 120.0 . . ?
C92B C91B C16A 118.9(5) . . ?
C92B C91B C96B 120.0 . . ?
C96B C91B C16A 121.0(5) . . ?
C91B C92B H92B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C94B C95B C99B 120.0 . . ?
C96B C95B C94B 120.0 . . ?
C96B C95B C99B 120.0 . . ?
C95B C96B C91B 120.0 . . ?
N11B C96B C91B 120.0 . . ?
N11B C96B C95B 120.0 . . ?
C96B N11B C97B 120.0 . . ?
N11B C97B C17A 115.9(6) . . ?
C98B C97B C17A 123.8(6) . . ?
C98B C97B N11B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C97B C98B C99B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C95B C99B C21C 126.4(10) . . ?
C98B C99B C21C 113.6(10) . . ?
C98B C99B C95B 120.0 . . ?
N12A C100 C101 125.6(4) . . ?
N12A C100 C105 113.8(4) . . ?
C101 C100 C105 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C23C 114.4(6) . . ?
C104 C103 C23C 125.6(6) . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C108 120.0 . . ?
C105 C104 C108 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 N12B 120.0 . . ?
N12B C105 C100 120.0 . . ?
C106 N12B C105 120.0 . . ?
N12B C106 C18A 112.7(7) . . ?
C107 C106 C18A 126.7(6) . . ?
C107 C106 N12B 120.0 . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C104 C108 H108 120.0 . . ?
C107 C108 C104 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C19A 118.4(5) . . ?
C110 C109 C114 120.0 . . ?
C114 C109 C19A 121.6(5) . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C117 120.0 . . ?
C114 C113 C117 120.0 . . ?
C113 C114 C109 120.0 . . ?
N13B C114 C109 120.0 . . ?
N13B C114 C113 120.0 . . ?
C115 N13B C114 120.0 . . ?
N13B C115 C20A 114.4(7) . . ?
N13B C115 C116 120.0 . . ?
C116 C115 C20A 125.2(7) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C113 C117 C25C 124.9(8) . . ?
C116 C117 C25C 115.1(8) . . ?
C116 C117 C113 120.0 . . ?
C119 C118 N14A 125.1(5) . . ?
C119 C118 C123 120.0 . . ?
C123 C118 N14A 113.8(5) . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 C27C 117.2(6) . . ?
C120 C121 C122 120.0 . . ?
C122 C121 C27C 122.8(6) . . ?
C121 C122 C126 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 C126 120.0 . . ?
C122 C123 C118 120.0 . . ?
N14B C123 C118 120.0 . . ?
N14B C123 C122 120.0 . . ?
C123 N14B C124 120.0 . . ?
N14B C124 C21A 110.1(6) . . ?
C125 C124 C21A 128.3(6) . . ?
C125 C124 N14B 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C122 C126 H126 120.0 . . ?
C125 C126 C122 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C22A 120.5(5) . . ?
C128 C127 C132 120.0 . . ?
C132 C127 C22A 119.5(5) . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 C135 120.0 . . ?
C132 C131 C135 120.0 . . ?
C131 C132 C127 120.0 . . ?
N15B C132 C127 120.0 . . ?
N15B C132 C131 120.0 . . ?
C132 N15B C133 120.0 . . ?
N15B C133 C23A 114.8(6) . . ?
N15B C133 C134 120.0 . . ?
C134 C133 C23A 125.0(6) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C131 C135 C29C 126.2(7) . . ?
C134 C135 C29C 113.8(7) . . ?
C134 C135 C131 120.0 . . ?
C137 C136 N16A 124.5(4) . . ?
C137 C136 C141 120.0 . . ?
C141 C136 N16A 115.4(4) . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C139 C31C 115.1(6) . . ?
C138 C139 C140 120.0 . . ?
C140 C139 C31C 124.2(6) . . ?
C139 C140 C144 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 C144 120.0 . . ?
C140 C141 C136 120.0 . . ?
C140 C141 N16B 120.0 . . ?
N16B C141 C136 120.0 . . ?
C141 N16B C142 120.0 . . ?
N16B C142 C24A 114.2(6) . . ?
C143 C142 C24A 124.9(6) . . ?
C143 C142 N16B 120.0 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C140 C144 H144 120.0 . . ?
C143 C144 C140 120.0 . . ?
C143 C144 H144 120.0 . . ?
O15D Ca6D O18D 161.4(8) . . ?
O16D Ca6D O15D 86.0(7) . . ?
O16D Ca6D O18D 87.9(6) . . ?
O17D Ca6D O15D 135.9(12) . . ?
O17D Ca6D O16D 73.4(5) . . ?
O17D Ca6D O18D 57.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1D O1C C2C O2C -137(5) . . . . ?
Ca1D O1C C2C C1C 42(6) . . . . ?
Ca1D O3C C4C O4C 3.3(13) 2_675 . . . ?
Ca1D O3C C4C C3C -177.9(8) 2_675 . . . ?
Ca1D O4C C4C O3C -3.1(12) 2_675 . . . ?
Ca1D O4C C4C C3C 178.0(8) 2_675 . . . ?
Ca2D O15C C16C O16C 7.2(14) . . . . ?
Ca2D O15C C16C C15C -175.9(5) . . . . ?
Ca2D O19C C20C O20C 11.1(10) 2_666 . . . ?
Ca2D O19C C20C C19C -173.6(7) 2_666 . . . ?
Ca2D O20C C20C Ca2D -118.4(8) . . . 2_666 ?
Ca2D O20C C20C O19C -10.8(10) 2_666 . . . ?
Ca2D O20C C20C O19C -129.2(9) . . . . ?
Ca2D O20C C20C C19C 55.6(13) . . . . ?
Ca2D O20C C20C C19C 174.0(8) 2_666 . . . ?
Ca3D O4C C4C Ca1D 147.6(18) 2_765 . . 2_675 ?
Ca3D O4C C4C O3C 144.6(13) 2_765 . . . ?
Ca3D O4C C4C C3C -34(2) 2_765 . . . ?
Ca3D O17C C18C O18C 28.7(12) . . . . ?
Ca3D O17C C18C C17C -154.5(11) . . . . ?
Ca3D O18C C18C O17C -30.1(13) . . . . ?
Ca3D O18C C18C C17C 153.0(10) . . . . ?
Ca4D O7C C8C O8C 13.9(16) 1_565 . . . ?
Ca4D O7C C8C C7C -165.9(6) 1_565 . . . ?
Ca4D O12C C12C Ca5D -130.3(10) 1_565 . . 1_565 ?
Ca4D O12C C12C O11C -135.6(9) 1_565 . . . ?
Ca4D O12C C12C C11C 41.6(14) 1_565 . . . ?
Ca4D O27C C28C O28C 52(2) . . . . ?
Ca4D O27C C28C C27C -128.6(14) . . . . ?
Ca4D O31C C32C O32C -4.0(11) . . . . ?
Ca4D O31C C32C C31C 170.5(9) . . . . ?
Ca4D O32C C32C O31C 4.1(11) . . . . ?
Ca4D O32C C32C C31C -170.1(10) . . . . ?
Ca5D O11C C12C O12C 5.1(9) 1_565 . . . ?
Ca5D O11C C12C C11C -172.0(7) 1_565 . . . ?
Ca5D O12C C12C O11C -5.3(9) 1_565 . . . ?
Ca5D O12C C12C C11C 171.9(6) 1_565 . . . ?
Ca5D O30C C30C O29C 32(4) 2_756 . . . ?
Ca5D O30C C30C C29C -157.1(10) 2_756 . . . ?
Ca5D O32C C32C Ca4D 173(2) . . . . ?
Ca5D O32C C32C O31C 176.8(12) . . . . ?
Ca5D O32C C32C C31C 2(3) . . . . ?
O2A C3A C16B N2B 170.3(5) . . . . ?
O2A C3A C16B C17B -22.1(8) . . . . ?
O3A C5A C25B N3B 163.9(7) . . . . ?
O3A C5A C25B C26B -10.2(11) . . . . ?
O4A C6A C34B N4B 179.5(5) . . . . ?
O4A C6A C34B C35B -10.9(8) . . . . ?
O5A C8A C43B N5B 164.7(6) . . . . ?
O5A C8A C43B C44B -9.0(9) . . . . ?
O6A C9A C52B N6B 174.5(5) . . . . ?
O6A C9A C52B C53B -13.5(8) . . . . ?
O7A C11A C61B N7B 167.4(5) . . . . ?
O7A C11A C61B C62B -9.5(9) . . . . ?
O8A C12A C70B N8B 173.3(6) . . . . ?
O8A C12A C70B C71B -17.5(9) . . . . ?
O9A C14A C79B N9B 167.1(6) . . . . ?
O9A C14A C79B C80B -9.8(9) . . . . ?
O10A C15A C88B N10B 173.9(7) . . . . ?
O10A C15A C88B C89B -15.2(10) . . . . ?
O11A C17A C97B N11B 165.5(6) . . . . ?
O11A C17A C97B C98B -8.0(10) . . . . ?
O12A C18A C106 N12B 165.0(7) . . . . ?
O12A C18A C106 C107 -24.1(10) . . . . ?
O13A C20A C115 N13B 167.4(6) . . . . ?
O13A C20A C115 C116 -5.4(10) . . . . ?
O14A C21A C124 N14B 168.9(7) . . . . ?
O14A C21A C124 C125 -25.8(11) . . . . ?
O15A C23A C133 N15B 169.0(5) . . . . ?
O15A C23A C133 C134 -6.0(9) . . . . ?
O16A C24A C142 N16B -175.1(7) . . . . ?
O16A C24A C142 C143 -6.1(12) . . . . ?
O17A C24A C142 N16B 5.6(12) . . . . ?
O17A C24A C142 C143 174.6(7) . . . . ?
N1A C1A C1B C2B 87.1(10) . . . . ?
N1A C1A C1B C6B -84.7(10) . . . . ?
N2A C10B C11B C12B -170.3(5) . . . . ?
N2A C10B C15B C14B 171.5(4) . . . . ?
N2A C10B C15B N2B -8.5(4) . . . . ?
N3A C3A C16B N2B -9.7(7) . . . . ?
N3A C3A C16B C17B 157.9(5) . . . . ?
N3A C4A C19B C20B 135.9(5) . . . . ?
N3A C4A C19B C24B -47.3(8) . . . . ?
N4A C5A C25B N3B -15.6(9) . . . . ?
N4A C5A C25B C26B 170.3(6) . . . . ?
N4A C28B C29B C30B -171.3(5) . . . . ?
N4A C28B C33B C32B 172.1(4) . . . . ?
N4A C28B C33B N4B -7.9(4) . . . . ?
N5A C6A C34B N4B 1.6(7) . . . . ?
N5A C6A C34B C35B 171.2(5) . . . . ?
N5A C7A C37B C38B 129.5(5) . . . . ?
N5A C7A C37B C42B -52.0(8) . . . . ?
N6A C8A C43B N5B -15.9(8) . . . . ?
N6A C8A C43B C44B 170.4(5) . . . . ?
N6A C46B C47B C48B -167.9(4) . . . . ?
N6A C46B C51B C50B 169.2(4) . . . . ?
N6A C46B C51B N6B -10.8(4) . . . . ?
N7A C9A C52B N6B -10.7(7) . . . . ?
N7A C9A C52B C53B 161.4(5) . . . . ?
N7A C10A C55B C56B 131.1(6) . . . . ?
N7A C10A C55B C60B -49.6(8) . . . . ?
N8A C11A C61B N7B -11.6(7) . . . . ?
N8A C11A C61B C62B 171.5(4) . . . . ?
N8A C64B C65B C66B -167.0(5) . . . . ?
N8A C64B C69B C68B 168.9(4) . . . . ?
N8A C64B C69B N8B -11.1(4) . . . . ?
N9A C12A C70B N8B -6.9(8) . . . . ?
N9A C12A C70B C71B 162.4(5) . . . . ?
N9A C13A C73B C74B 130.2(6) . . . . ?
N9A C13A C73B C78B -47.0(9) . . . . ?
N10A C14A C79B N9B -11.0(7) . . . . ?
N10A C14A C79B C80B 172.1(4) . . . . ?
N10A C82B C83B C84B -168.2(5) . . . . ?
N10A C82B C87B C86B 169.9(4) . . . . ?
N10A C82B C87B N10B -10.1(4) . . . . ?
N11A C15A C88B N10B -9.1(9) . . . . ?
N11A C15A C88B C89B 161.9(6) . . . . ?
N11A C16A C91B C92B 126.2(7) . . . . ?
N11A C16A C91B C96B -55.8(10) . . . . ?
N12A C17A C97B N11B -13.0(8) . . . . ?
N12A C17A C97B C98B 173.5(5) . . . . ?
N12A C100 C101 C102 -170.7(5) . . . . ?
N12A C100 C105 C104 171.8(5) . . . . ?
N12A C100 C105 N12B -8.2(5) . . . . ?
N13A C18A C106 N12B -16.4(10) . . . . ?
N13A C18A C106 C107 154.6(7) . . . . ?
N13A C19A C109 C110 127.0(7) . . . . ?
N13A C19A C109 C114 -54.6(10) . . . . ?
N14A C20A C115 N13B -12.2(9) . . . . ?
N14A C20A C115 C116 175.0(6) . . . . ?
N14A C118 C119 C120 -167.5(5) . . . . ?
N14A C118 C123 C122 168.9(5) . . . . ?
N14A C118 C123 N14B -11.1(5) . . . . ?
N15A C21A C124 N14B -15.2(11) . . . . ?
N15A C21A C124 C125 150.1(8) . . . . ?
N15A C22A C127 C128 123.7(7) . . . . ?
N15A C22A C127 C132 -53.7(10) . . . . ?
N16A C23A C133 N15B -9.8(8) . . . . ?
N16A C23A C133 C134 175.3(5) . . . . ?
N16A C136 C137 C138 -175.4(5) . . . . ?
N16A C136 C141 C140 175.8(4) . . . . ?
N16A C136 C141 N16B -4.2(4) . . . . ?
C1A C1B C2B C3B -171.6(7) . . . . ?
C1A C1B C6B C5B 171.8(7) . . . . ?
C1A C1B C6B N1B -8.2(7) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B N1B C7B 180.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B N1B 180.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B N1B 180.0 . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C4B C5B C9B C1C -6.6(9) . . . . ?
C5B C6B N1B C7B 0.0 . . . . ?
C5B C9B C1C C2C 80.1(15) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C6B C5B C9B C1C 173.4(9) . . . . ?
C6B N1B C7B C8B 0.0 . . . . ?
C6B N1B C7B C2A 177.7(5) . . . . ?
N1B C7B C8B C9B 0.0 . . . . ?
N1B C7B C2A O1A 172.8(6) . . . . ?
N1B C7B C2A N2A -6.9(8) . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C7B C8B C9B C1C -174.3(8) . . . . ?
C8B C7B C2A O1A -9.7(10) . . . . ?
C8B C7B C2A N2A 170.7(5) . . . . ?
C8B C9B C1C C2C -106.1(15) . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C9B C5B C6B N1B 0.0 . . . . ?
C9B C1C C2C O1C -122.2(17) . . . . ?
C9B C1C C2C O2C 57(2) . . . . ?
C2A N2A C10B C11B -13.4(10) . . . . ?
C2A N2A C10B C15B 175.8(7) . . . . ?
C2A C7B C8B C9B -177.4(5) . . . . ?
C3A N3A C4A C19B -161.7(6) . . . . ?
C3A C16B C17B C18B -166.7(5) . . . . ?
C3C C13B C14B C15B 172.9(6) . . . . ?
C3C C13B C14B C18B -7.1(6) . . . . ?
C4A N3A C3A O2A 10.2(11) . . . . ?
C4A N3A C3A C16B -169.8(6) . . . . ?
C4A C19B C20B C21B 176.8(5) . . . . ?
C4A C19B C24B C23B -176.7(5) . . . . ?
C4A C19B C24B N3B 3.3(5) . . . . ?
C4C C3C C13B C12B -81.2(9) . . . . ?
C4C C3C C13B C14B 105.5(8) . . . . ?
C5A N4A C28B C29B -8.7(9) . . . . ?
C5A N4A C28B C33B 179.6(7) . . . . ?
C5A C25B C26B C27B 174.0(5) . . . . ?
C6A N5A C7A C37B -166.9(6) . . . . ?
C6A C34B C35B C36B -169.1(5) . . . . ?
C6C C5C C27B C23B 77.5(17) . . . . ?
C6C C5C C27B C26B -105.6(18) . . . . ?
C7A N5A C6A O4A 16.6(11) . . . . ?
C7A N5A C6A C34B -165.7(6) . . . . ?
C7A C37B C38B C39B 178.5(5) . . . . ?
C7A C37B C42B C41B -178.5(5) . . . . ?
C7A C37B C42B N5B 1.5(5) . . . . ?
C7C C31B C32B C33B -172.3(6) . . . . ?
C7C C31B C32B C36B 7.7(6) . . . . ?
C8A N6A C46B C47B -9.1(9) . . . . ?
C8A N6A C46B C51B -177.7(6) . . . . ?
C8A C43B C44B C45B 173.3(5) . . . . ?
C8C C7C C31B C30B 96.1(9) . . . . ?
C8C C7C C31B C32B -91.3(10) . . . . ?
C9A N7A C10A C55B -153.4(7) . . . . ?
C9A C52B C53B C54B -171.6(5) . . . . ?
C10A N7A C9A O6A 10.9(11) . . . . ?
C10A N7A C9A C52B -163.8(6) . . . . ?
C10A C55B C56B C57B 179.3(4) . . . . ?
C10A C55B C60B C59B -179.3(4) . . . . ?
C10A C55B C60B N7B 0.7(4) . . . . ?
C10B N2A C2A O1A -2.1(13) . . . . ?
C10B N2A C2A C7B 177.5(6) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C15B N2B C16B 180.0 . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C11B C10B C15B N2B 180.0 . . . . ?
C11B C12B C13B C3C -173.7(5) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C18B 180.0 . . . . ?
C13B C3C C4C O3C 81.1(12) . . . . ?
C13B C3C C4C O4C -100.0(12) . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C13B C14B C15B N2B 180.0 . . . . ?
C13B C14B C18B C17B 180.0 . . . . ?
C14B C15B N2B C16B 0.0 . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
C15B C14B C18B C17B 0.0 . . . . ?
C15B N2B C16B C3A 168.4(4) . . . . ?
C15B N2B C16B C17B 0.0 . . . . ?
N2B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C14B 0.0 . . . . ?
C18B C14B C15B C10B 180.0 . . . . ?
C18B C14B C15B N2B 0.0 . . . . ?
C10C C9C C45B C41B 103.8(11) . . . . ?
C10C C9C C45B C44B -73.2(12) . . . . ?
C11A N8A C64B C65B -9.6(8) . . . . ?
C11A N8A C64B C69B -177.5(5) . . . . ?
C11A C61B C62B C63B 176.8(4) . . . . ?
C11C C49B C50B C51B -175.0(6) . . . . ?
C11C C49B C50B C54B 5.0(6) . . . . ?
C12A N9A C13A C73B -158.9(7) . . . . ?
C12A C70B C71B C72B -168.8(5) . . . . ?
C12C C11C C49B C48B 114.0(7) . . . . ?
C12C C11C C49B C50B -70.7(9) . . . . ?
C13A N9A C12A O8A 16.6(12) . . . . ?
C13A N9A C12A C70B -163.3(7) . . . . ?
C13A C73B C74B C75B -177.2(5) . . . . ?
C13A C73B C78B C77B 177.2(5) . . . . ?
C13A C73B C78B N9B -2.8(5) . . . . ?
C14A N10A C82B C83B -8.3(9) . . . . ?
C14A N10A C82B C87B -177.4(6) . . . . ?
C14A C79B C80B C81B 176.8(5) . . . . ?
C14C C13C C63B C59B 69.1(12) . . . . ?
C14C C13C C63B C62B -108.7(11) . . . . ?
C15A N11A C16A C91B -153.6(8) . . . . ?
C15A C88B C89B C90B -170.5(5) . . . . ?
C15C C67B C68B C69B -179.5(6) . . . . ?
C15C C67B C68B C72B 0.5(6) . . . . ?
C16A N11A C15A O10A 15.3(14) . . . . ?
C16A N11A C15A C88B -161.8(8) . . . . ?
C16A C91B C92B C93B 178.1(6) . . . . ?
C16A C91B C96B C95B -178.0(6) . . . . ?
C16A C91B C96B N11B 2.0(6) . . . . ?
C16C C15C C67B C66B 100.8(9) . . . . ?
C16C C15C C67B C68B -79.6(10) . . . . ?
C17A N12A C100 C101 -6.7(10) . . . . ?
C17A N12A C100 C105 -178.0(7) . . . . ?
C17A C97B C98B C99B 173.2(5) . . . . ?
C18A N13A C19A C109 -142.9(10) . . . . ?
C18A C106 C107 C108 -170.3(6) . . . . ?
C18C C17C C81B C77B 90.4(9) . . . . ?
C18C C17C C81B C80B -91.3(9) . . . . ?
C19A N13A C18A O12A 13.0(16) . . . . ?
C19A N13A C18A C106 -165.5(8) . . . . ?
C19A C109 C110 C111 178.4(6) . . . . ?
C19A C109 C114 C113 -178.3(6) . . . . ?
C19A C109 C114 N13B 1.7(6) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C24B N3B C25B 180.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C19B C24B N3B 180.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B 180.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C22B C23B C24B N3B 180.0 . . . . ?
C22B C23B C27B C5C -3.1(8) . . . . ?
C22B C23B C27B C26B 180.0 . . . . ?
C23B C24B N3B C25B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C24B C23B C27B C5C 176.9(8) . . . . ?
C24B C23B C27B C26B 0.0 . . . . ?
C24B N3B C25B C5A -174.3(5) . . . . ?
C24B N3B C25B C26B 0.0 . . . . ?
N3B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C5C -177.0(7) . . . . ?
C25B C26B C27B C23B 0.0 . . . . ?
C27B C5C C6C O5C -147.8(18) . . . . ?
C27B C5C C6C O6C 8(4) . . . . ?
C27B C23B C24B C19B 180.0 . . . . ?
C27B C23B C24B N3B 0.0 . . . . ?
C19C C85B C86B C87B 176.8(6) . . . . ?
C19C C85B C86B C90B -3.2(6) . . . . ?
C20A N14A C118 C119 -4.8(10) . . . . ?
C20A N14A C118 C123 -173.0(7) . . . . ?
C20A C115 C116 C117 172.5(5) . . . . ?
C20C C19C C85B C84B 113.1(7) . . . . ?
C20C C19C C85B C86B -63.8(9) . . . . ?
C21A N15A C22A C127 -141.2(10) . . . . ?
C21A C124 C125 C126 -164.0(6) . . . . ?
C22A N15A C21A O14A 16.1(16) . . . . ?
C22A N15A C21A C124 -159.5(9) . . . . ?
C22A C127 C128 C129 -177.4(6) . . . . ?
C22A C127 C132 C131 177.4(6) . . . . ?
C22A C127 C132 N15B -2.6(6) . . . . ?
C22C C21C C99B C95B 101.9(14) . . . . ?
C22C C21C C99B C98B -76.4(14) . . . . ?
C23A N16A C136 C137 4.5(9) . . . . ?
C23A N16A C136 C141 -171.0(6) . . . . ?
C23A C133 C134 C135 174.7(5) . . . . ?
C23C C103 C104 C105 -178.6(8) . . . . ?
C23C C103 C104 C108 1.4(8) . . . . ?
C24A C142 C143 C144 -168.4(6) . . . . ?
C24C C23C C103 C102 95.0(11) . . . . ?
C24C C23C C103 C104 -86.3(12) . . . . ?
C26C C25C C117 C113 70.9(16) . . . . ?
C26C C25C C117 C116 -107.2(15) . . . . ?
C27C C121 C122 C123 178.2(7) . . . . ?
C27C C121 C122 C126 -1.8(7) . . . . ?
C28B N4A C5A O3A -3.0(14) . . . . ?
C28B N4A C5A C25B 176.5(6) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C33B N4B C34B 180.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C28B C33B N4B 180.0 . . . . ?
C29B C30B C31B C7C 173.0(6) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C30B C31B C32B C36B 180.0 . . . . ?
C31B C7C C8C O7C -76.6(12) . . . . ?
C31B C7C C8C O8C 103.7(12) . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C31B C32B C33B N4B 180.0 . . . . ?
C31B C32B C36B C35B 180.0 . . . . ?
C32B C33B N4B C34B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C32B C36B C35B 0.0 . . . . ?
C33B N4B C34B C6A 170.0(4) . . . . ?
C33B N4B C34B C35B 0.0 . . . . ?
N4B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C32B 0.0 . . . . ?
C36B C32B C33B C28B 180.0 . . . . ?
C36B C32B C33B N4B 0.0 . . . . ?
C28C C27C C121 C120 -7.8(14) . . . . ?
C28C C27C C121 C122 174.0(10) . . . . ?
C30C C29C C135 C131 79.3(19) . . . . ?
C30C C29C C135 C134 -99.6(16) . . . . ?
C31C C139 C140 C141 169.7(6) . . . . ?
C31C C139 C140 C144 -10.3(6) . . . . ?
C32C C31C C139 C138 -110.3(9) . . . . ?
C32C C31C C139 C140 79.5(10) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C37B C42B N5B C43B 180.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C38B C37B C42B N5B 180.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C39B C40B C41B C45B 180.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C40B C41B C42B N5B 180.0 . . . . ?
C40B C41B C45B C9C 3.3(7) . . . . ?
C40B C41B C45B C44B 180.0 . . . . ?
C41B C42B N5B C43B 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C42B C41B C45B C9C -176.7(7) . . . . ?
C42B C41B C45B C44B 0.0 . . . . ?
C42B N5B C43B C8A -174.1(5) . . . . ?
C42B N5B C43B C44B 0.0 . . . . ?
N5B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C9C 177.3(6) . . . . ?
C43B C44B C45B C41B 0.0 . . . . ?
C45B C9C C10C O9C 138.8(16) . . . . ?
C45B C9C C10C O10C -49.8(13) . . . . ?
C45B C41B C42B C37B 180.0 . . . . ?
C45B C41B C42B N5B 0.0 . . . . ?
C46B N6A C8A O5A -3.1(12) . . . . ?
C46B N6A C8A C43B 177.5(6) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C51B N6B C52B 180.0 . . . . ?
C47B C46B C51B C50B 0.0 . . . . ?
C47B C46B C51B N6B 180.0 . . . . ?
C47B C48B C49B C11C 175.5(5) . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C48B C49B C50B C54B 180.0 . . . . ?
C49B C11C C12C O11C -67.8(11) . . . . ?
C49B C11C C12C O12C 115.0(9) . . . . ?
C49B C50B C51B C46B 0.0 . . . . ?
C49B C50B C51B N6B 180.0 . . . . ?
C49B C50B C54B C53B 180.0 . . . . ?
C50B C51B N6B C52B 0.0 . . . . ?
C51B C46B C47B C48B 0.0 . . . . ?
C51B C50B C54B C53B 0.0 . . . . ?
C51B N6B C52B C9A 172.5(4) . . . . ?
C51B N6B C52B C53B 0.0 . . . . ?
N6B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C50B 0.0 . . . . ?
C54B C50B C51B C46B 180.0 . . . . ?
C54B C50B C51B N6B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C55B C60B N7B C61B 180.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C56B C55B C60B N7B 180.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C57B C58B C59B C63B 180.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C58B C59B C60B N7B 180.0 . . . . ?
C58B C59B C63B C13C 2.2(7) . . . . ?
C58B C59B C63B C62B 180.0 . . . . ?
C59B C60B N7B C61B 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C60B C59B C63B C13C -177.8(7) . . . . ?
C60B C59B C63B C62B 0.0 . . . . ?
C60B N7B C61B C11A -177.0(4) . . . . ?
C60B N7B C61B C62B 0.0 . . . . ?
N7B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C13C 177.9(6) . . . . ?
C61B C62B C63B C59B 0.0 . . . . ?
C63B C13C C14C O13C -124.2(14) . . . . ?
C63B C13C C14C O14C 57(2) . . . . ?
C63B C59B C60B C55B 180.0 . . . . ?
C63B C59B C60B N7B 0.0 . . . . ?
C64B N8A C11A O7A -3.6(12) . . . . ?
C64B N8A C11A C61B 175.3(5) . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C64B C69B N8B C70B 180.0 . . . . ?
C65B C64B C69B C68B 0.0 . . . . ?
C65B C64B C69B N8B 180.0 . . . . ?
C65B C66B C67B C15C 179.6(6) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C66B C67B C68B C72B 180.0 . . . . ?
C67B C15C C16C O15C -89.9(10) . . . . ?
C67B C15C C16C O16C 87.2(11) . . . . ?
C67B C68B C69B C64B 0.0 . . . . ?
C67B C68B C69B N8B 180.0 . . . . ?
C67B C68B C72B C71B 180.0 . . . . ?
C68B C69B N8B C70B 0.0 . . . . ?
C69B C64B C65B C66B 0.0 . . . . ?
C69B C68B C72B C71B 0.0 . . . . ?
C69B N8B C70B C12A 169.7(5) . . . . ?
C69B N8B C70B C71B 0.0 . . . . ?
N8B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C68B 0.0 . . . . ?
C72B C68B C69B C64B 180.0 . . . . ?
C72B C68B C69B N8B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C73B C78B N9B C79B 180.0 . . . . ?
C74B C73B C78B C77B 0.0 . . . . ?
C74B C73B C78B N9B 180.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C75B C76B C77B C81B 180.0 . . . . ?
C76B C77B C78B C73B 0.0 . . . . ?
C76B C77B C78B N9B 180.0 . . . . ?
C76B C77B C81B C17C -1.8(5) . . . . ?
C76B C77B C81B C80B 180.0 . . . . ?
C77B C78B N9B C79B 0.0 . . . . ?
C78B C73B C74B C75B 0.0 . . . . ?
C78B C77B C81B C17C 178.2(5) . . . . ?
C78B C77B C81B C80B 0.0 . . . . ?
C78B N9B C79B C14A -176.9(4) . . . . ?
C78B N9B C79B C80B 0.0 . . . . ?
N9B C79B C80B C81B 0.0 . . . . ?
C79B C80B C81B C17C -178.3(5) . . . . ?
C79B C80B C81B C77B 0.0 . . . . ?
C81B C17C C18C Ca3D 67(2) . . . . ?
C81B C17C C18C O17C 167.3(10) . . . . ?
C81B C17C C18C O18C -15.7(15) . . . . ?
C81B C77B C78B C73B 180.0 . . . . ?
C81B C77B C78B N9B 0.0 . . . . ?
C82B N10A C14A O9A -2.4(12) . . . . ?
C82B N10A C14A C79B 175.6(5) . . . . ?
C82B C83B C84B C85B 0.0 . . . . ?
C82B C87B N10B C88B 180.0 . . . . ?
C83B C82B C87B C86B 0.0 . . . . ?
C83B C82B C87B N10B 180.0 . . . . ?
C83B C84B C85B C19C -177.1(6) . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C87B 0.0 . . . . ?
C84B C85B C86B C90B 180.0 . . . . ?
C85B C19C C20C O19C -76.7(11) . . . . ?
C85B C19C C20C O20C 98.8(10) . . . . ?
C85B C86B C87B C82B 0.0 . . . . ?
C85B C86B C87B N10B 180.0 . . . . ?
C85B C86B C90B C89B 180.0 . . . . ?
C86B C87B N10B C88B 0.0 . . . . ?
C87B C82B C83B C84B 0.0 . . . . ?
C87B C86B C90B C89B 0.0 . . . . ?
C87B N10B C88B C15A 171.4(5) . . . . ?
C87B N10B C88B C89B 0.0 . . . . ?
N10B C88B C89B C90B 0.0 . . . . ?
C88B C89B C90B C86B 0.0 . . . . ?
C90B C86B C87B C82B 180.0 . . . . ?
C90B C86B C87B N10B 0.0 . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C91B C96B N11B C97B 180.0 . . . . ?
C92B C91B C96B C95B 0.0 . . . . ?
C92B C91B C96B N11B 180.0 . . . . ?
C92B C93B C94B C95B 0.0 . . . . ?
C93B C94B C95B C96B 0.0 . . . . ?
C93B C94B C95B C99B 180.0 . . . . ?
C94B C95B C96B C91B 0.0 . . . . ?
C94B C95B C96B N11B 180.0 . . . . ?
C94B C95B C99B C21C 1.9(7) . . . . ?
C94B C95B C99B C98B 180.0 . . . . ?
C95B C96B N11B C97B 0.0 . . . . ?
C96B C91B C92B C93B 0.0 . . . . ?
C96B C95B C99B C21C -178.1(7) . . . . ?
C96B C95B C99B C98B 0.0 . . . . ?
C96B N11B C97B C17A -173.8(5) . . . . ?
C96B N11B C97B C98B 0.0 . . . . ?
N11B C97B C98B C99B 0.0 . . . . ?
C97B C98B C99B C21C 178.4(6) . . . . ?
C97B C98B C99B C95B 0.0 . . . . ?
C99B C21C C22C O21C -76(2) . . . . ?
C99B C21C C22C O22C 93(2) . . . . ?
C99B C95B C96B C91B 180.0 . . . . ?
C99B C95B C96B N11B 0.0 . . . . ?
C100 N12A C17A O11A -6.0(14) . . . . ?
C100 N12A C17A C97B 172.4(6) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C100 C105 N12B C106 180.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C101 C100 C105 N12B 180.0 . . . . ?
C101 C102 C103 C23C 178.8(7) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C108 180.0 . . . . ?
C103 C23C C24C O23C -83.0(16) . . . . ?
C103 C23C C24C O24C 84.8(17) . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C103 C104 C105 N12B 180.0 . . . . ?
C103 C104 C108 C107 180.0 . . . . ?
C104 C105 N12B C106 0.0 . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C105 C104 C108 C107 0.0 . . . . ?
C105 N12B C106 C18A 171.6(5) . . . . ?
C105 N12B C106 C107 0.0 . . . . ?
N12B C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C104 0.0 . . . . ?
C108 C104 C105 C100 180.0 . . . . ?
C108 C104 C105 N12B 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C109 C114 N13B C115 180.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C110 C109 C114 N13B 180.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C112 C113 C117 180.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C112 C113 C114 N13B 180.0 . . . . ?
C112 C113 C117 C25C 2.0(7) . . . . ?
C112 C113 C117 C116 180.0 . . . . ?
C113 C114 N13B C115 0.0 . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C114 C113 C117 C25C -178.0(7) . . . . ?
C114 C113 C117 C116 0.0 . . . . ?
C114 N13B C115 C20A -173.2(5) . . . . ?
C114 N13B C115 C116 0.0 . . . . ?
N13B C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C25C 178.2(7) . . . . ?
C115 C116 C117 C113 0.0 . . . . ?
C117 C25C C26C O25C -133(2) . . . . ?
C117 C25C C26C O26C 58(3) . . . . ?
C117 C113 C114 C109 180.0 . . . . ?
C117 C113 C114 N13B 0.0 . . . . ?
C118 N14A C20A O13A -6.0(14) . . . . ?
C118 N14A C20A C115 173.5(6) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C118 C123 N14B C124 180.0 . . . . ?
C119 C118 C123 C122 0.0 . . . . ?
C119 C118 C123 N14B 180.0 . . . . ?
C119 C120 C121 C27C -178.3(7) . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C120 C121 C122 C126 180.0 . . . . ?
C121 C27C C28C O27C 84.4(16) . . . . ?
C121 C27C C28C O28C -96.0(16) . . . . ?
C121 C122 C123 C118 0.0 . . . . ?
C121 C122 C123 N14B 180.0 . . . . ?
C121 C122 C126 C125 180.0 . . . . ?
C122 C123 N14B C124 0.0 . . . . ?
C123 C118 C119 C120 0.0 . . . . ?
C123 C122 C126 C125 0.0 . . . . ?
C123 N14B C124 C21A 166.7(5) . . . . ?
C123 N14B C124 C125 0.0 . . . . ?
N14B C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C122 0.0 . . . . ?
C126 C122 C123 C118 180.0 . . . . ?
C126 C122 C123 N14B 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C127 C132 N15B C133 180.0 . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C128 C127 C132 N15B 180.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C129 C130 C131 C135 180.0 . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C130 C131 C132 N15B 180.0 . . . . ?
C130 C131 C135 C29C 1.2(8) . . . . ?
C130 C131 C135 C134 180.0 . . . . ?
C131 C132 N15B C133 0.0 . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C132 C131 C135 C29C -178.8(8) . . . . ?
C132 C131 C135 C134 0.0 . . . . ?
C132 N15B C133 C23A -175.2(5) . . . . ?
C132 N15B C133 C134 0.0 . . . . ?
N15B C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C29C 178.9(7) . . . . ?
C133 C134 C135 C131 0.0 . . . . ?
C135 C29C C30C O29C 136(2) . . . . ?
C135 C29C C30C O30C -35(3) . . . . ?
C135 C131 C132 C127 180.0 . . . . ?
C135 C131 C132 N15B 0.0 . . . . ?
C136 N16A C23A O15A 1.5(13) . . . . ?
C136 N16A C23A C133 -179.9(6) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C136 C141 N16B C142 180.0 . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C137 C136 C141 N16B 180.0 . . . . ?
C137 C138 C139 C31C -170.6(5) . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C138 C139 C140 C144 180.0 . . . . ?
C139 C31C C32C O31C 59.7(14) . . . . ?
C139 C31C C32C O32C -125.9(11) . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C139 C140 C141 N16B 180.0 . . . . ?
C139 C140 C144 C143 180.0 . . . . ?
C140 C141 N16B C142 0.0 . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
C141 C140 C144 C143 0.0 . . . . ?
C141 N16B C142 C24A 169.6(6) . . . . ?
C141 N16B C142 C143 0.0 . . . . ?
N16B C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C140 0.0 . . . . ?
C144 C140 C141 C136 180.0 . . . . ?
C144 C140 C141 N16B 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Hanging drop vapor diffusion'
_chemical_properties_physical    ', Air-sensitive'
