# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_comp1
_database_code_depnum_ccdc_archive 'CCDC 1877136'
_audit_update_record             
;
2018-11-05 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_comp1               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 'Poorly diffracting sample'
;
_vrf_PLAT029_comp1               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: 'Poorly diffracting sample'
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H80 Co2 N28 O12, H2 O'
_chemical_formula_sum            'C104 H82 Co2 N28 O13'
_chemical_formula_weight         2049.83
_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'
Co Co -2.3653 3.6143 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.0586(9)
_cell_length_b                   9.5030(4)
_cell_length_c                   44.7513(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9380.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0816 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.8515. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33926
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        60.985
_diffrn_reflns_theta_max         60.985
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5560
_reflns_number_total             6863
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.146
_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)+(0.0390P)²+45.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3E-O4E = O4E-O1E = O3E-O1E
 2.2 with sigma of 0.02
 N2E-O1E = N2E-O4E = N2E-O3E
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1E \\sim O3E \\sim O4E \\sim N2E: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1D \\sim O3D \\sim O4D \\sim N2D: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O1E)=Sof(O3E)=Sof(O4E)=Sof(N2E)=1-FVAR(1)
 Sof(O1D)=Sof(O3D)=Sof(O4D)=Sof(N2D)=FVAR(1)
 Fixed Sof: O1F(0.5) H1FA(0.5) H1FB(0.5)
5.a Riding coordinates:
 O1F(H1FA,H1FB)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C7A(H7A),
 C7B(H7B), C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B),
 C13A(H13A), C13B(H13B), C15A(H15A), C15B(H15B), C16A(H16A), C16B(H16B),
 C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B),
 C27A(H27A), C26A(H26A), C24A(H24A), C23A(H23A), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C29A(H29A), C29B(H29B), C31A(H31A), C31B(H31B),
 C32A(H32A), C32B(H32B)
5.c Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Co1 Co 0.50352(4) 0.59588(9) 0.63126(2) 0.0221(2) Uani 1 1 d . . . . .
N1A N 0.58771(19) 0.5748(4) 0.60939(8) 0.0215(10) Uani 1 1 d . . . . .
N1B N 0.4181(2) 0.6071(5) 0.65273(9) 0.0265(11) Uani 1 1 d . . . . .
N2C N 0.5270(3) 0.7747(6) 0.68755(12) 0.0487(15) Uani 1 1 d . . . . .
N3A N 0.65731(18) 0.5321(4) 0.57502(8) 0.0196(10) Uani 1 1 d . . . . .
N3B N 0.3484(2) 0.6237(5) 0.68781(9) 0.0276(11) Uani 1 1 d . . . . .
N12A N 0.7613(2) 0.3728(5) 0.46531(9) 0.0265(11) Uani 1 1 d . . . . .
N12B N 0.2486(2) 0.6564(5) 0.80352(9) 0.0346(12) Uani 1 1 d . . . . .
N21A N 0.8706(2) 0.3989(5) 0.30906(9) 0.0299(11) Uani 1 1 d . . . . .
N21B N 0.11639(19) 0.4721(4) 0.94914(9) 0.0224(10) Uani 1 1 d . . . . .
N28A N 0.9458(2) 0.2213(5) 0.19464(9) 0.0257(11) Uani 1 1 d . . . . .
N28B N 0.04805(19) 0.5934(4) 1.06739(9) 0.0222(10) Uani 1 1 d . . . . .
N30A N 0.97400(19) 0.0837(5) 0.15739(8) 0.0241(10) Uani 1 1 d . . . . .
N30B N 0.01882(19) 0.7252(5) 1.10535(9) 0.0260(11) Uani 1 1 d . . . . .
C2A C 0.5980(2) 0.5504(6) 0.58078(11) 0.0266(13) Uani 1 1 d . . . . .
H2A H 0.5671 0.5464 0.5660 0.032 Uiso 1 1 calc R . . . .
C2B C 0.4077(3) 0.6074(6) 0.68164(12) 0.0331(14) Uani 1 1 d . . . . .
H2B H 0.4383 0.5973 0.6964 0.040 Uiso 1 1 calc R . . . .
C4A C 0.6874(2) 0.5474(5) 0.60194(10) 0.0223(12) Uani 1 1 d . . . . .
H4A H 0.7299 0.5414 0.6052 0.027 Uiso 1 1 calc R . . . .
C4B C 0.3190(3) 0.6329(6) 0.66110(12) 0.0331(14) Uani 1 1 d . . . . .
H4B H 0.2767 0.6454 0.6581 0.040 Uiso 1 1 calc R . . . .
C5A C 0.6443(2) 0.5728(5) 0.62273(10) 0.0198(12) Uani 1 1 d . . . . .
H5A H 0.6518 0.5870 0.6434 0.024 Uiso 1 1 calc R . . . .
C5B C 0.3622(3) 0.6207(6) 0.63971(12) 0.0319(14) Uani 1 1 d . . . . .
H5B H 0.3548 0.6215 0.6188 0.038 Uiso 1 1 calc R . . . .
C6A C 0.6829(2) 0.4926(5) 0.54680(10) 0.0204(12) Uani 1 1 d . . . . .
C6B C 0.3230(2) 0.6308(6) 0.71733(12) 0.0283(13) Uani 1 1 d . . . . .
C7A C 0.7330(2) 0.4053(6) 0.54626(11) 0.0262(13) Uani 1 1 d . . . . .
H7A H 0.7504 0.3726 0.5644 0.031 Uiso 1 1 calc R . . . .
C7B C 0.2673(3) 0.5684(7) 0.72289(12) 0.0397(16) Uani 1 1 d . . . . .
H7B H 0.2461 0.5214 0.7074 0.048 Uiso 1 1 calc R . . . .
C8A C 0.7578(3) 0.3656(6) 0.51888(11) 0.0267(13) Uani 1 1 d . . . . .
H8A H 0.7916 0.3038 0.5184 0.032 Uiso 1 1 calc R . . . .
C8B C 0.2428(3) 0.5754(7) 0.75164(12) 0.0401(16) Uani 1 1 d . . . . .
H8B H 0.2044 0.5344 0.7556 0.048 Uiso 1 1 calc R . . . .
C9A C 0.7336(2) 0.4153(5) 0.49257(11) 0.0230(12) Uani 1 1 d . . . . .
C9B C 0.2742(3) 0.6413(6) 0.77416(12) 0.0322(14) Uani 1 1 d . . . . .
C10A C 0.6824(2) 0.4996(6) 0.49309(11) 0.0282(13) Uani 1 1 d . . . . .
H10A H 0.6646 0.5303 0.4749 0.034 Uiso 1 1 calc R . . . .
C10B C 0.3298(3) 0.7005(7) 0.76864(13) 0.0414(16) Uani 1 1 d . . . . .
H10B H 0.3513 0.7458 0.7843 0.050 Uiso 1 1 calc R . . . .
C11A C 0.6568(2) 0.5397(6) 0.52043(11) 0.0261(13) Uani 1 1 d . . . . .
H11A H 0.6220 0.5985 0.5209 0.031 Uiso 1 1 calc R . . . .
C11B C 0.3549(3) 0.6944(6) 0.74023(13) 0.0396(16) Uani 1 1 d . . . . .
H11B H 0.3937 0.7338 0.7365 0.047 Uiso 1 1 calc R . . . .
C13A C 0.7726(2) 0.4660(6) 0.44563(11) 0.0256(13) Uani 1 1 d . . . . .
H13A H 0.7629 0.5615 0.4496 0.031 Uiso 1 1 calc R . . . .
C13B C 0.2233(2) 0.5502(6) 0.81469(12) 0.0280(13) Uani 1 1 d . . . . .
H13B H 0.2239 0.4636 0.8041 0.034 Uiso 1 1 calc R . . . .
C14A C 0.8004(2) 0.4284(6) 0.41678(11) 0.0235(12) Uani 1 1 d . . . . .
C14B C 0.1926(2) 0.5575(6) 0.84386(11) 0.0228(12) Uani 1 1 d . . . . .
C15A C 0.8043(2) 0.5300(6) 0.39423(11) 0.0272(13) Uani 1 1 d . . . . .
H15A H 0.7902 0.6228 0.3979 0.033 Uiso 1 1 calc R . . . .
C15B C 0.1754(2) 0.4334(6) 0.85823(11) 0.0281(13) Uani 1 1 d . . . . .
H15B H 0.1817 0.3456 0.8486 0.034 Uiso 1 1 calc R . . . .
C16A C 0.8289(2) 0.4956(6) 0.36636(11) 0.0270(13) Uani 1 1 d . . . . .
H16A H 0.8323 0.5654 0.3512 0.032 Uiso 1 1 calc R . . . .
C16B C 0.1492(2) 0.4363(6) 0.88636(11) 0.0249(12) Uani 1 1 d . . . . .
H16B H 0.1383 0.3512 0.8961 0.030 Uiso 1 1 calc R . . . .
C17A C 0.8485(2) 0.3590(6) 0.36088(11) 0.0245(12) Uani 1 1 d . . . . .
C17B C 0.1390(2) 0.5656(5) 0.90023(11) 0.0218(12) Uani 1 1 d . . . . .
C18A C 0.8464(2) 0.2596(6) 0.38362(11) 0.0281(13) Uani 1 1 d . . . . .
H18A H 0.8616 0.1674 0.3802 0.034 Uiso 1 1 calc R . . . .
C18B C 0.1533(2) 0.6876(6) 0.88558(11) 0.0249(13) Uani 1 1 d . . . . .
H18B H 0.1443 0.7754 0.8947 0.030 Uiso 1 1 calc R . . . .
C19A C 0.8225(2) 0.2940(6) 0.41121(11) 0.0273(13) Uani 1 1 d . . . . .
H19A H 0.8212 0.2250 0.4266 0.033 Uiso 1 1 calc R . . . .
C19B C 0.1808(2) 0.6859(6) 0.85768(11) 0.0251(12) Uani 1 1 d . . . . .
H19B H 0.1915 0.7716 0.8481 0.030 Uiso 1 1 calc R . . . .
C20A C 0.8720(2) 0.3182(6) 0.33127(11) 0.0280(13) Uani 1 1 d . . . . .
H20A H 0.8889 0.2269 0.3289 0.034 Uiso 1 1 calc R . . . .
C20B C 0.1163(2) 0.5760(6) 0.93116(11) 0.0265(13) Uani 1 1 d . . . . .
H20B H 0.1011 0.6638 0.9380 0.032 Uiso 1 1 calc R . . . .
C22A C 0.89033(18) 0.3486(4) 0.28057(6) 0.0277(13) Uani 1 1 d . . . . .
C27A C 0.8790(2) 0.2120(4) 0.27099(7) 0.053(2) Uani 1 1 d G . . . .
H27A H 0.8593 0.1472 0.2839 0.064 Uiso 1 1 calc R . . . .
C26A C 0.8964(2) 0.1702(3) 0.24249(8) 0.058(2) Uani 1 1 d G . . . .
H26A H 0.8886 0.0768 0.2359 0.070 Uiso 1 1 calc R . . . .
C25A C 0.92518(19) 0.2650(4) 0.22357(6) 0.0272(13) Uani 1 1 d G . . . .
C24A C 0.93653(19) 0.4017(3) 0.23315(7) 0.0436(17) Uani 1 1 d G . . . .
H24A H 0.9562 0.4665 0.2202 0.052 Uiso 1 1 calc R . . . .
C23A C 0.9191(2) 0.4434(3) 0.26164(7) 0.0472(18) Uani 1 1 d G . . . .
H23A H 0.9269 0.5368 0.2682 0.057 Uiso 1 1 calc R . . . .
C22B C 0.1013(2) 0.5028(6) 0.97929(11) 0.0241(12) Uani 1 1 d . . . . .
C23B C 0.0708(2) 0.4023(5) 0.99607(11) 0.0249(12) Uani 1 1 d . . . . .
H23B H 0.0615 0.3137 0.9874 0.030 Uiso 1 1 calc R . . . .
C24B C 0.0536(2) 0.4297(6) 1.02544(11) 0.0255(13) Uani 1 1 d . . . . .
H24B H 0.0317 0.3616 1.0366 0.031 Uiso 1 1 calc R . . . .
C25B C 0.0688(2) 0.5574(6) 1.03809(11) 0.0239(12) Uani 1 1 d . . . . .
C26B C 0.1030(3) 0.6544(6) 1.02246(11) 0.0303(14) Uani 1 1 d . . . . .
H26B H 0.1153 0.7395 1.0318 0.036 Uiso 1 1 calc R . . . .
C27B C 0.1191(3) 0.6275(6) 0.99327(11) 0.0313(14) Uani 1 1 d . . . . .
H27B H 0.1425 0.6945 0.9826 0.038 Uiso 1 1 calc R . . . .
C29A C 0.9518(3) 0.0873(6) 0.18500(12) 0.0303(14) Uani 1 1 d . . . . .
H29A H 0.9415 0.0065 0.1964 0.036 Uiso 1 1 calc R . . . .
C29B C 0.0373(3) 0.7248(6) 1.07764(11) 0.0310(14) Uani 1 1 d . . . . .
H29B H 0.0426 0.8075 1.0660 0.037 Uiso 1 1 calc R . . . .
C31A C 0.9818(3) 0.2217(6) 0.14944(12) 0.0301(14) Uani 1 1 d . . . . .
H31A H 0.9971 0.2524 0.1307 0.036 Uiso 1 1 calc R . . . .
C31B C 0.0171(3) 0.5854(6) 1.11365(12) 0.0313(14) Uani 1 1 d . . . . .
H31B H 0.0054 0.5517 1.1328 0.038 Uiso 1 1 calc R . . . .
C32A C 0.9646(3) 0.3082(6) 0.17177(11) 0.0338(14) Uani 1 1 d . . . . .
H32A H 0.9654 0.4081 0.1718 0.041 Uiso 1 1 calc R . . . .
C32B C 0.0344(3) 0.5042(6) 1.09066(11) 0.0293(13) Uani 1 1 d . . . . .
H32B H 0.0369 0.4043 1.0905 0.035 Uiso 1 1 calc R . . . .
O1D O 0.4534(4) 0.4763(9) 0.59757(18) 0.032(2) Uani 0.792(7) 1 d . U P A 1
O3D O 0.5046(2) 0.3144(5) 0.57527(11) 0.0374(15) Uani 0.792(7) 1 d . U P A 1
O4D O 0.4490(5) 0.4503(9) 0.55034(15) 0.088(3) Uani 0.792(7) 1 d . U P A 1
N2D N 0.4669(3) 0.4121(8) 0.57420(16) 0.0354(17) Uani 0.792(7) 1 d . U P A 1
O1E O 0.4686(14) 0.436(4) 0.5961(6) 0.041(8) Uani 0.208(7) 1 d D U P A 2
O3E O 0.4406(13) 0.368(3) 0.5517(5) 0.063(8) Uani 0.208(7) 1 d D U P A 2
O4E O 0.3869(9) 0.517(2) 0.5751(4) 0.048(6) Uani 0.208(7) 1 d D U P A 2
N2E N 0.4337(12) 0.443(3) 0.5742(5) 0.049(7) Uani 0.208(7) 1 d D U P A 2
O1C O 0.55041(18) 0.7175(4) 0.66551(8) 0.0364(10) Uani 1 1 d . . . B 3
O3C O 0.5312(3) 0.7223(6) 0.71385(10) 0.0702(15) Uani 1 1 d . . . C 3
O4C O 0.4916(2) 0.8744(5) 0.68471(10) 0.0584(13) Uani 1 1 d . . . D 3
O1F O 0.4934(5) 0.4255(11) 0.4856(2) 0.071(3) Uani 0.5 1 d . . P E -1
H1FA H 0.4737 0.4635 0.5004 0.106 Uiso 0.5 1 d R . P E -1
H1FB H 0.5091 0.4914 0.4745 0.106 Uiso 0.5 1 d R . P E -1


_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
Co1 N1A 2.109(4) . ?
Co1 N1B 2.117(4) . ?
Co1 N30A 2.127(4) 2_655 ?
Co1 N30B 2.116(4) 2_564 ?
Co1 O1D 2.188(7) . ?
Co1 O1E 2.32(3) . ?
Co1 O1C 2.180(4) . ?
N1A C2A 1.321(6) . ?
N1A C5A 1.385(7) . ?
N1B C2B 1.314(6) . ?
N1B C5B 1.371(7) . ?
N2C O1C 1.239(6) . ?
N2C O3C 1.281(7) . ?
N2C O4C 1.235(7) . ?
N3A C2A 1.345(7) . ?
N3A C4A 1.383(6) . ?
N3A C6A 1.434(6) . ?
N3B C2B 1.345(7) . ?
N3B C4B 1.363(7) . ?
N3B C6B 1.437(6) . ?
N12A C9A 1.423(6) . ?
N12A C13A 1.273(6) . ?
N12B C9B 1.437(7) . ?
N12B C13B 1.258(7) . ?
N21A C20A 1.256(7) . ?
N21A C22A 1.430(5) . ?
N21B C20B 1.274(7) . ?
N21B C22B 1.420(6) . ?
N28A C25A 1.434(4) . ?
N28A C29A 1.351(7) . ?
N28A C32A 1.379(7) . ?
N28B C25B 1.430(6) . ?
N28B C29B 1.351(7) . ?
N28B C32B 1.376(6) . ?
N30A Co1 2.127(4) 2_654 ?
N30A C29A 1.330(6) . ?
N30A C31A 1.370(7) . ?
N30B Co1 2.116(4) 2_565 ?
N30B C29B 1.305(6) . ?
N30B C31B 1.380(7) . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.351(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.355(8) . ?
C5A H5A 0.9500 . ?
C5B H5B 0.9500 . ?
C6A C7A 1.382(7) . ?
C6A C11A 1.387(7) . ?
C6B C7B 1.386(8) . ?
C6B C11B 1.382(8) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.394(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.397(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.377(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.374(8) . ?
C9A C10A 1.385(7) . ?
C9B C10B 1.373(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.400(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.388(8) . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.473(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.472(7) . ?
C14A C15A 1.399(7) . ?
C14A C19A 1.389(8) . ?
C14B C15B 1.395(8) . ?
C14B C19B 1.392(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.399(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.385(7) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.389(8) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.395(7) . ?
C17A C18A 1.389(7) . ?
C17A C20A 1.475(7) . ?
C17B C18B 1.370(7) . ?
C17B C20B 1.475(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.382(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.389(7) . ?
C19A H19A 0.9500 . ?
C19B H19B 0.9500 . ?
C20A H20A 0.9500 . ?
C20B H20B 0.9500 . ?
C22A C27A 1.3900 . ?
C22A C23A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C22B C23B 1.389(7) . ?
C22B C27B 1.396(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.393(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.380(8) . ?
C25B C26B 1.381(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.378(7) . ?
C27B H27B 0.9500 . ?
C29A H29A 0.9500 . ?
C29B H29B 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.348(7) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.342(8) . ?
C32A H32A 0.9500 . ?
C32B H32B 0.9500 . ?
O1D N2D 1.247(10) . ?
O3D N2D 1.247(9) . ?
O4D N2D 1.195(10) . ?
O1E N2E 1.250(17) . ?
O3E N2E 1.243(17) . ?
O4E N2E 1.247(17) . ?
O1F H1FA 0.8710 . ?
O1F H1FB 0.8705 . ?

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
N1A Co1 N1B 177.32(17) . . ?
N1A Co1 N30A 88.48(16) . 2_655 ?
N1A Co1 N30B 91.55(16) . 2_564 ?
N1A Co1 O1D 94.3(3) . . ?
N1A Co1 O1E 85.1(9) . . ?
N1A Co1 O1C 87.65(15) . . ?
N1B Co1 N30A 89.91(17) . 2_655 ?
N1B Co1 O1D 83.7(3) . . ?
N1B Co1 O1E 92.6(9) . . ?
N1B Co1 O1C 94.37(16) . . ?
N30A Co1 O1D 94.6(3) 2_655 . ?
N30A Co1 O1E 85.8(8) 2_655 . ?
N30A Co1 O1C 85.88(16) 2_655 . ?
N30B Co1 N1B 90.06(17) 2_564 . ?
N30B Co1 N30A 179.88(19) 2_564 2_655 ?
N30B Co1 O1D 85.5(3) 2_564 . ?
N30B Co1 O1E 94.3(8) 2_564 . ?
N30B Co1 O1C 94.01(16) 2_564 . ?
C2A N1A Co1 128.1(4) . . ?
C2A N1A C5A 105.1(4) . . ?
C5A N1A Co1 126.6(3) . . ?
C2B N1B Co1 127.1(4) . . ?
C2B N1B C5B 105.1(5) . . ?
C5B N1B Co1 127.8(3) . . ?
O1C N2C O3C 122.1(5) . . ?
O4C N2C O1C 121.2(5) . . ?
O4C N2C O3C 116.0(6) . . ?
C2A N3A C4A 106.6(4) . . ?
C2A N3A C6A 125.9(4) . . ?
C4A N3A C6A 127.3(4) . . ?
C2B N3B C4B 106.9(4) . . ?
C2B N3B C6B 125.0(5) . . ?
C4B N3B C6B 128.1(5) . . ?
C13A N12A C9A 118.6(4) . . ?
C13B N12B C9B 117.2(5) . . ?
C20A N21A C22A 119.6(5) . . ?
C20B N21B C22B 116.1(4) . . ?
C29A N28A C25A 126.3(4) . . ?
C29A N28A C32A 107.3(4) . . ?
C32A N28A C25A 126.3(4) . . ?
C29B N28B C25B 126.1(4) . . ?
C29B N28B C32B 105.9(4) . . ?
C32B N28B C25B 128.0(4) . . ?
C29A N30A Co1 128.1(4) . 2_654 ?
C29A N30A C31A 105.2(4) . . ?
C31A N30A Co1 126.6(3) . 2_654 ?
C29B N30B Co1 126.6(4) . 2_565 ?
C29B N30B C31B 105.2(4) . . ?
C31B N30B Co1 128.3(3) . 2_565 ?
N1A C2A N3A 112.0(5) . . ?
N1A C2A H2A 124.0 . . ?
N3A C2A H2A 124.0 . . ?
N1B C2B N3B 111.9(5) . . ?
N1B C2B H2B 124.1 . . ?
N3B C2B H2B 124.1 . . ?
N3A C4A H4A 126.8 . . ?
C5A C4A N3A 106.3(4) . . ?
C5A C4A H4A 126.8 . . ?
N3B C4B H4B 126.9 . . ?
C5B C4B N3B 106.2(5) . . ?
C5B C4B H4B 126.9 . . ?
N1A C5A H5A 125.1 . . ?
C4A C5A N1A 109.9(4) . . ?
C4A C5A H5A 125.1 . . ?
N1B C5B H5B 125.0 . . ?
C4B C5B N1B 109.9(5) . . ?
C4B C5B H5B 125.0 . . ?
C7A C6A N3A 119.2(4) . . ?
C7A C6A C11A 120.7(5) . . ?
C11A C6A N3A 120.1(5) . . ?
C7B C6B N3B 119.4(5) . . ?
C11B C6B N3B 120.2(5) . . ?
C11B C6B C7B 120.3(5) . . ?
C6A C7A H7A 120.3 . . ?
C6A C7A C8A 119.4(5) . . ?
C8A C7A H7A 120.3 . . ?
C6B C7B H7B 120.4 . . ?
C6B C7B C8B 119.2(6) . . ?
C8B C7B H7B 120.4 . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.5(5) . . ?
C9A C8A H8A 119.8 . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B C7B 120.2(6) . . ?
C9B C8B H8B 119.9 . . ?
C8A C9A N12A 117.9(5) . . ?
C8A C9A C10A 120.0(5) . . ?
C10A C9A N12A 122.0(5) . . ?
C8B C9B N12B 121.3(5) . . ?
C10B C9B N12B 118.3(5) . . ?
C10B C9B C8B 120.4(5) . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0(5) . . ?
C11A C10A H10A 120.0 . . ?
C9B C10B H10B 119.9 . . ?
C9B C10B C11B 120.2(6) . . ?
C11B C10B H10B 119.9 . . ?
C6A C11A C10A 119.3(5) . . ?
C6A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C6B C11B C10B 119.7(6) . . ?
C6B C11B H11B 120.2 . . ?
C10B C11B H11B 120.2 . . ?
N12A C13A H13A 119.4 . . ?
N12A C13A C14A 121.2(5) . . ?
C14A C13A H13A 119.4 . . ?
N12B C13B H13B 119.4 . . ?
N12B C13B C14B 121.3(5) . . ?
C14B C13B H13B 119.4 . . ?
C15A C14A C13A 119.4(5) . . ?
C19A C14A C13A 121.8(5) . . ?
C19A C14A C15A 118.9(5) . . ?
C15B C14B C13B 119.6(5) . . ?
C19B C14B C13B 121.4(5) . . ?
C19B C14B C15B 119.0(5) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.4(5) . . ?
C16A C15A H15A 119.8 . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B C14B 121.0(5) . . ?
C16B C15B H15B 119.5 . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A C15A 119.7(5) . . ?
C17A C16A H16A 120.1 . . ?
C15B C16B H16B 120.4 . . ?
C15B C16B C17B 119.3(5) . . ?
C17B C16B H16B 120.4 . . ?
C16A C17A C20A 120.9(5) . . ?
C18A C17A C16A 119.8(5) . . ?
C18A C17A C20A 119.3(5) . . ?
C16B C17B C20B 122.1(5) . . ?
C18B C17B C16B 119.7(4) . . ?
C18B C17B C20B 118.1(5) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.4(5) . . ?
C19A C18A H18A 119.8 . . ?
C17B C18B H18B 119.3 . . ?
C17B C18B C19B 121.4(5) . . ?
C19B C18B H18B 119.3 . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A C14A 120.8(5) . . ?
C18A C19A H19A 119.6 . . ?
C14B C19B H19B 120.3 . . ?
C18B C19B C14B 119.4(5) . . ?
C18B C19B H19B 120.3 . . ?
N21A C20A C17A 122.8(5) . . ?
N21A C20A H20A 118.6 . . ?
C17A C20A H20A 118.6 . . ?
N21B C20B C17B 122.7(5) . . ?
N21B C20B H20B 118.6 . . ?
C17B C20B H20B 118.6 . . ?
C27A C22A N21A 122.1(3) . . ?
C27A C22A C23A 120.0 . . ?
C23A C22A N21A 117.8(3) . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A N28A 120.5(3) . . ?
C24A C25A N28A 119.5(3) . . ?
C24A C25A C26A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23B C22B N21B 119.1(5) . . ?
C23B C22B C27B 118.5(5) . . ?
C27B C22B N21B 122.3(5) . . ?
C22B C23B H23B 119.5 . . ?
C22B C23B C24B 120.9(5) . . ?
C24B C23B H23B 119.5 . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B C23B 119.0(5) . . ?
C25B C24B H24B 120.5 . . ?
C24B C25B N28B 120.6(5) . . ?
C24B C25B C26B 120.8(5) . . ?
C26B C25B N28B 118.6(5) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B C25B 119.8(5) . . ?
C27B C26B H26B 120.1 . . ?
C22B C27B H27B 119.7 . . ?
C26B C27B C22B 120.7(5) . . ?
C26B C27B H27B 119.7 . . ?
N28A C29A H29A 124.6 . . ?
N30A C29A N28A 110.9(5) . . ?
N30A C29A H29A 124.6 . . ?
N28B C29B H29B 123.8 . . ?
N30B C29B N28B 112.3(5) . . ?
N30B C29B H29B 123.8 . . ?
N30A C31A H31A 124.6 . . ?
C32A C31A N30A 110.8(5) . . ?
C32A C31A H31A 124.6 . . ?
N30B C31B H31B 125.1 . . ?
C32B C31B N30B 109.9(5) . . ?
C32B C31B H31B 125.1 . . ?
N28A C32A H32A 127.2 . . ?
C31A C32A N28A 105.7(5) . . ?
C31A C32A H32A 127.2 . . ?
N28B C32B H32B 126.6 . . ?
C31B C32B N28B 106.7(5) . . ?
C31B C32B H32B 126.6 . . ?
N2D O1D Co1 135.4(8) . . ?
O1D N2D O3D 119.4(8) . . ?
O4D N2D O1D 121.5(9) . . ?
O4D N2D O3D 118.7(7) . . ?
N2E O1E Co1 135(2) . . ?
O3E N2E O1E 122(2) . . ?
O3E N2E O4E 116.8(18) . . ?
O4E N2E O1E 121.0(19) . . ?
N2C O1C Co1 126.5(4) . . ?
H1FA O1F H1FB 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_comp3
_database_code_depnum_ccdc_archive 'CCDC 1877137'
_audit_update_record             
;
2018-11-05 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 N14 Ni O6, C6 H5 N O2'
_chemical_formula_sum            'C58 H45 N15 Ni O8'
_chemical_formula_weight         1138.80
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9679(6)
_cell_length_b                   15.1211(8)
_cell_length_c                   14.4514(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.8980(10)
_cell_angle_gamma                90
_cell_volume                     2629.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    297.73
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.9148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_unetI/netI     0.1258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      297.73
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6970
_reflns_number_total             12051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.317
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12051
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.75(2)
 0.25(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C7A(H7A),
 C7B(H7B), C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B),
 C13A(H13A), C13B(H13B), C15A(H15A), C15B(H15B), C16A(H16A), C16B(H16B),
 C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B),
 C23A(H23A), C23B(H23B), C24A(H24A), C24B(H24B), C26A(H26A), C26B(H26B),
 C27A(H27A), C27B(H27B), C29A(H29A), C29B(H29B), C31A(H31A), C31B(H31B),
 C32A(H32A), C32B(H32B), C5E(H5E), C6E(H6E), C7E(H7E), C8E(H8E), C9E(H9E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.73447(7) 0.00187(7) 0.73565(6) 0.0315(2) Uani 1 1 d . . . . .
O1C O 0.6272(5) -0.1055(4) 0.6576(5) 0.0688(19) Uani 1 1 d . . . . .
O1D O 0.8358(5) 0.1066(4) 0.8176(4) 0.0478(15) Uani 1 1 d . . . . .
O3C O 0.6617(7) -0.1709(6) 0.5398(5) 0.091(2) Uani 1 1 d . . . . .
O3D O 0.7966(5) 0.1725(5) 0.9341(4) 0.0657(18) Uani 1 1 d . . . . .
O4C O 0.5009(7) -0.1777(6) 0.5449(6) 0.111(3) Uani 1 1 d . . . . .
O4D O 0.9635(6) 0.1360(8) 0.9586(5) 0.129(4) Uani 1 1 d . . . . .
N1A N 1.1247(5) 1.4233(4) 0.2293(5) 0.0378(16) Uani 1 1 d . . . . .
N1B N 0.5932(5) 0.0755(4) 0.7091(4) 0.0338(15) Uani 1 1 d . . . . .
N2C N 0.5960(7) -0.1508(5) 0.5807(6) 0.0511(19) Uani 1 1 d . . . . .
N2D N 0.8659(7) 0.1381(5) 0.9051(5) 0.0483(18) Uani 1 1 d . . . . .
N3A N 1.0303(5) 1.2994(4) 0.2193(4) 0.0356(15) Uani 1 1 d . . . . .
N3B N 0.4899(5) 0.1892(4) 0.7194(4) 0.0349(15) Uani 1 1 d . . . . .
N12A N 0.9505(6) 0.9534(4) 0.3174(5) 0.0466(19) Uani 1 1 d . . . . .
N12B N 0.3897(7) 0.5291(4) 0.8201(6) 0.054(2) Uani 1 1 d . . . . .
N21A N 0.8435(5) 0.5079(5) 0.3987(4) 0.0402(14) Uani 1 1 d . . . . .
N21B N 0.3143(5) 0.9827(4) 0.9224(5) 0.0442(17) Uani 1 1 d . . . . .
N28A N 0.7816(5) 0.1624(4) 0.5164(4) 0.0358(15) Uani 1 1 d . . . . .
N28B N 0.2909(5) 1.3362(4) 1.0381(4) 0.0363(15) Uani 1 1 d . . . . .
N30A N 0.7581(6) 0.0571(4) 0.6128(5) 0.0408(16) Uani 1 1 d . . . . .
N30B N 0.2846(5) 1.4427(4) 1.1400(5) 0.0386(16) Uani 1 1 d . . . . .
C2A C 1.1186(7) 1.3484(5) 0.2739(6) 0.0376(19) Uani 1 1 d . . . . .
H2A H 1.1696 1.3314 0.3360 0.045 Uiso 1 1 calc R . . . .
C2B C 0.5938(7) 0.1576(5) 0.7403(6) 0.0398(19) Uani 1 1 d . . . . .
H2B H 0.6582 0.1900 0.7728 0.048 Uiso 1 1 calc R . . . .
C4A C 0.9755(7) 1.3475(6) 0.1341(6) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.9107 1.3313 0.0816 0.065 Uiso 1 1 calc R . . . .
C4B C 0.4183(7) 0.1227(5) 0.6711(6) 0.045(2) Uani 1 1 d . . . . .
H4B H 0.3411 0.1247 0.6471 0.054 Uiso 1 1 calc R . . . .
C5A C 1.0339(7) 1.4224(5) 0.1416(7) 0.051(2) Uani 1 1 d . . . . .
H5A H 1.0153 1.4672 0.0941 0.061 Uiso 1 1 calc R . . . .
C5B C 0.4811(7) 0.0540(5) 0.6650(6) 0.0403(19) Uani 1 1 d . . . . .
H5B H 0.4536 -0.0001 0.6356 0.048 Uiso 1 1 calc R . . . .
C6A C 1.0066(6) 1.2113(5) 0.2428(6) 0.0335(18) Uani 1 1 d . . . . .
C6B C 0.4634(7) 0.2763(5) 0.7449(5) 0.0323(18) Uani 1 1 d . . . . .
C7A C 0.9408(7) 1.1578(6) 0.1706(6) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.9089 1.1783 0.1053 0.068 Uiso 1 1 calc R . . . .
C7B C 0.5401(7) 0.3185(5) 0.8277(6) 0.043(2) Uani 1 1 d . . . . .
H7B H 0.6061 0.2909 0.8665 0.052 Uiso 1 1 calc R . . . .
C8A C 0.9204(7) 1.0713(5) 0.1936(6) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.8747 1.0345 0.1435 0.067 Uiso 1 1 calc R . . . .
C8B C 0.5152(8) 0.4029(6) 0.8508(7) 0.052(2) Uani 1 1 d . . . . .
H8B H 0.5663 0.4330 0.9046 0.062 Uiso 1 1 calc R . . . .
C9A C 0.9673(7) 1.0403(5) 0.2898(6) 0.040(2) Uani 1 1 d . . . . .
C9B C 0.4145(8) 0.4433(5) 0.7943(7) 0.049(2) Uani 1 1 d . . . . .
C10A C 1.0325(7) 1.0959(6) 0.3618(6) 0.047(2) Uani 1 1 d . . . . .
H10A H 1.0651 1.0755 0.4270 0.057 Uiso 1 1 calc R . . . .
C10B C 0.3399(8) 0.3985(5) 0.7170(6) 0.051(2) Uani 1 1 d . . . . .
H10B H 0.2710 0.4238 0.6815 0.062 Uiso 1 1 calc R . . . .
C11A C 1.0513(7) 1.1809(5) 0.3410(6) 0.046(2) Uani 1 1 d . . . . .
H11A H 1.0938 1.2185 0.3919 0.055 Uiso 1 1 calc R . . . .
C11B C 0.3647(7) 0.3148(5) 0.6897(6) 0.050(2) Uani 1 1 d . . . . .
H11B H 0.3145 0.2858 0.6345 0.060 Uiso 1 1 calc R . . . .
C13A C 0.9642(6) 0.8901(5) 0.2665(6) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.9854 0.9030 0.2131 0.055 Uiso 1 1 calc R . . . .
C13B C 0.4303(7) 0.5933(5) 0.7951(6) 0.044(2) Uani 1 1 d . . . . .
H13B H 0.4788 0.5827 0.7625 0.052 Uiso 1 1 calc R . . . .
C14A C 0.9482(6) 0.7967(5) 0.2872(6) 0.0367(18) Uani 1 1 d . . . . .
C14B C 0.4085(7) 0.6870(5) 0.8129(6) 0.0416(19) Uani 1 1 d . . . . .
C15A C 0.9675(8) 0.7302(6) 0.2313(7) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.9920 0.7444 0.1803 0.067 Uiso 1 1 calc R . . . .
C15B C 0.3494(7) 0.7091(5) 0.8724(6) 0.047(2) Uani 1 1 d . . . . .
H15B H 0.3211 0.6649 0.9009 0.056 Uiso 1 1 calc R . . . .
C16A C 0.9511(7) 0.6418(5) 0.2491(6) 0.054(2) Uani 1 1 d . . . . .
H16A H 0.9656 0.5975 0.2109 0.065 Uiso 1 1 calc R . . . .
C16B C 0.3328(7) 0.7971(5) 0.8891(6) 0.046(2) Uani 1 1 d . . . . .
H16B H 0.2931 0.8117 0.9289 0.055 Uiso 1 1 calc R . . . .
C17A C 0.9134(6) 0.6205(5) 0.3236(6) 0.0384(19) Uani 1 1 d . . . . .
C17B C 0.3745(6) 0.8641(5) 0.8471(6) 0.0386(19) Uani 1 1 d . . . . .
C18A C 0.8940(7) 0.6878(5) 0.3799(6) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.8687 0.6737 0.4304 0.050 Uiso 1 1 calc R . . . .
C18B C 0.4338(7) 0.8408(5) 0.7877(6) 0.052(2) Uani 1 1 d . . . . .
H18B H 0.4621 0.8846 0.7586 0.063 Uiso 1 1 calc R . . . .
C19A C 0.9112(7) 0.7745(5) 0.3630(6) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.8982 0.8186 0.4022 0.054 Uiso 1 1 calc R . . . .
C19B C 0.4506(7) 0.7530(5) 0.7722(6) 0.048(2) Uani 1 1 d . . . . .
H19B H 0.4914 0.7382 0.7334 0.058 Uiso 1 1 calc R . . . .
C20A C 0.8918(7) 0.5286(5) 0.3418(6) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.9150 0.4839 0.3098 0.053 Uiso 1 1 calc R . . . .
C20B C 0.3620(6) 0.9576(5) 0.8661(6) 0.043(2) Uani 1 1 d . . . . .
H20B H 0.3905 0.9998 0.8354 0.052 Uiso 1 1 calc R . . . .
C22A C 0.8268(6) 0.4191(5) 0.4192(5) 0.0322(17) Uani 1 1 d . . . . .
C22B C 0.3074(6) 1.0756(5) 0.9433(6) 0.0371(19) Uani 1 1 d . . . . .
C23A C 0.7766(7) 0.4059(6) 0.4878(6) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.7545 0.4547 0.5151 0.059 Uiso 1 1 calc R . . . .
C23B C 0.2371(7) 1.0976(6) 0.9907(6) 0.053(2) Uani 1 1 d . . . . .
H23B H 0.1941 1.0538 1.0037 0.063 Uiso 1 1 calc R . . . .
C24A C 0.7590(7) 0.3226(5) 0.5163(6) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.7225 0.3159 0.5604 0.061 Uiso 1 1 calc R . . . .
C24B C 0.2288(7) 1.1833(6) 1.0195(6) 0.051(2) Uani 1 1 d . . . . .
H24B H 0.1795 1.1972 1.0504 0.061 Uiso 1 1 calc R . . . .
C25A C 0.7934(6) 0.2500(5) 0.4815(5) 0.0349(18) Uani 1 1 d . . . . .
C25B C 0.2936(6) 1.2478(5) 1.0023(5) 0.0356(18) Uani 1 1 d . . . . .
C26A C 0.8411(7) 0.2595(5) 0.4106(6) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.8619 0.2102 0.3832 0.060 Uiso 1 1 calc R . . . .
C26B C 0.3649(8) 1.2266(5) 0.9555(7) 0.054(2) Uani 1 1 d . . . . .
H26B H 0.4084 1.2704 0.9431 0.065 Uiso 1 1 calc R . . . .
C27A C 0.8574(8) 0.3451(5) 0.3812(7) 0.050(2) Uani 1 1 d . . . . .
H27A H 0.8900 0.3518 0.3342 0.060 Uiso 1 1 calc R . . . .
C27B C 0.3722(8) 1.1413(6) 0.9268(7) 0.059(3) Uani 1 1 d . . . . .
H27B H 0.4214 1.1275 0.8958 0.071 Uiso 1 1 calc R . . . .
C29A C 0.7623(7) 0.1434(6) 0.5991(6) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.7530 0.1859 0.6419 0.057 Uiso 1 1 calc R . . . .
C29B C 0.2764(7) 1.3576(5) 1.1225(6) 0.0381(19) Uani 1 1 d . . . . .
H29B H 0.2620 1.3164 1.1640 0.046 Uiso 1 1 calc R . . . .
C31A C 0.7765(8) 0.0203(5) 0.5354(6) 0.059(3) Uani 1 1 d . . . . .
H31A H 0.7799 -0.0401 0.5253 0.071 Uiso 1 1 calc R . . . .
C31B C 0.3089(7) 1.4784(5) 1.0630(6) 0.048(2) Uani 1 1 d . . . . .
H31B H 0.3207 1.5382 1.0554 0.057 Uiso 1 1 calc R . . . .
C32A C 0.7893(8) 0.0844(6) 0.4736(7) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.8010 0.0760 0.4145 0.072 Uiso 1 1 calc R . . . .
C32B C 0.3132(7) 1.4138(6) 1.0000(6) 0.052(2) Uani 1 1 d . . . . .
H32B H 0.3283 1.4206 0.9423 0.062 Uiso 1 1 calc R . . . .
O1E O 0.7626(7) 0.3300(5) 0.7624(6) 0.093(2) Uani 1 1 d . . . . .
O2E O 0.8524(8) 0.4264(6) 0.8701(7) 0.111(3) Uani 1 1 d . . . . .
N3E N 0.7799(9) 0.4077(7) 0.7913(9) 0.077(3) Uani 1 1 d . . . . .
C4E C 0.7099(10) 0.4771(6) 0.7266(8) 0.058(3) Uani 1 1 d . . . . .
C5E C 0.6129(9) 0.4556(6) 0.6525(8) 0.063(3) Uani 1 1 d . . . . .
H5E H 0.5895 0.3970 0.6439 0.076 Uiso 1 1 calc R . . . .
C6E C 0.5497(10) 0.5185(8) 0.5907(8) 0.076(3) Uani 1 1 d . . . . .
H6E H 0.4835 0.5032 0.5394 0.091 Uiso 1 1 calc R . . . .
C7E C 0.5838(12) 0.6052(9) 0.6042(10) 0.091(4) Uani 1 1 d . . . . .
H7E H 0.5399 0.6487 0.5624 0.109 Uiso 1 1 calc R . . . .
C8E C 0.6851(13) 0.6285(7) 0.6810(11) 0.093(4) Uani 1 1 d . . . . .
H8E H 0.7094 0.6869 0.6895 0.112 Uiso 1 1 calc R . . . .
C9E C 0.7484(10) 0.5615(8) 0.7444(10) 0.081(4) Uani 1 1 d . . . . .
H9E H 0.8146 0.5746 0.7968 0.098 Uiso 1 1 calc R . . . .


_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
Ni1 O1C 2.162(6) . ?
Ni1 O1D 2.116(5) . ?
Ni1 N1A 2.077(7) 2_736 ?
Ni1 N1B 2.054(6) . ?
Ni1 N30A 2.085(6) . ?
Ni1 N30B 2.103(6) 2_637 ?
O1C N2C 1.238(9) . ?
O1D N2D 1.268(8) . ?
O3C N2C 1.243(9) . ?
O3D N2D 1.240(8) . ?
O4C N2C 1.215(9) . ?
O4D N2D 1.213(9) . ?
N1A Ni1 2.077(7) 2_766 ?
N1A C2A 1.320(9) . ?
N1A C5A 1.372(10) . ?
N1B C2B 1.319(9) . ?
N1B C5B 1.391(10) . ?
N3A C2A 1.346(9) . ?
N3A C4A 1.378(9) . ?
N3A C6A 1.436(9) . ?
N3B C2B 1.354(9) . ?
N3B C4B 1.370(9) . ?
N3B C6B 1.444(9) . ?
N12A C9A 1.414(9) . ?
N12A C13A 1.259(10) . ?
N12B C9B 1.419(10) . ?
N12B C13B 1.222(10) . ?
N21A C20A 1.245(9) . ?
N21A C22A 1.409(10) . ?
N21B C20B 1.251(9) . ?
N21B C22B 1.447(10) . ?
N28A C25A 1.446(9) . ?
N28A C29A 1.340(9) . ?
N28A C32A 1.353(10) . ?
N28B C25B 1.438(10) . ?
N28B C29B 1.341(9) . ?
N28B C32B 1.372(10) . ?
N30A C29A 1.325(9) . ?
N30A C31A 1.347(10) . ?
N30B Ni1 2.103(6) 2_667 ?
N30B C29B 1.309(9) . ?
N30B C31B 1.375(9) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.345(11) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.342(10) . ?
C5A H5A 0.9300 . ?
C5B H5B 0.9300 . ?
C6A C7A 1.344(10) . ?
C6A C11A 1.395(10) . ?
C6B C7B 1.393(10) . ?
C6B C11B 1.360(10) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.399(11) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.387(11) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.375(11) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.397(12) . ?
C9A C10A 1.360(11) . ?
C9B C10B 1.356(12) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.362(11) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.399(10) . ?
C11A H11A 0.9300 . ?
C11B H11B 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.475(10) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.486(10) . ?
C14A C15A 1.371(11) . ?
C14A C19A 1.391(10) . ?
C14B C15B 1.390(11) . ?
C14B C19B 1.371(11) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.391(11) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.383(10) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.377(10) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.389(11) . ?
C17A C18A 1.383(10) . ?
C17A C20A 1.461(10) . ?
C17B C18B 1.394(11) . ?
C17B C20B 1.461(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.368(10) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.377(11) . ?
C19A H19A 0.9300 . ?
C19B H19B 0.9300 . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C22A C23A 1.389(11) . ?
C22A C27A 1.368(10) . ?
C22B C23B 1.370(11) . ?
C22B C27B 1.377(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.371(11) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.377(11) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.350(11) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.370(11) . ?
C25A C26A 1.387(10) . ?
C25B C26B 1.371(10) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.403(11) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.370(11) . ?
C27A H27A 0.9300 . ?
C27B H27B 0.9300 . ?
C29A H29A 0.9300 . ?
C29B H29B 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.369(11) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.350(11) . ?
C32A H32A 0.9300 . ?
C32B H32B 0.9300 . ?
O1E N3E 1.238(11) . ?
O2E N3E 1.209(11) . ?
N3E C4E 1.472(13) . ?
C4E C5E 1.352(13) . ?
C4E C9E 1.360(14) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.352(13) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.373(16) . ?
C7E H7E 0.9300 . ?
C7E C8E 1.413(16) . ?
C8E H8E 0.9300 . ?
C8E C9E 1.407(16) . ?
C9E H9E 0.9300 . ?

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
O1D Ni1 O1C 177.1(3) . . ?
N1A Ni1 O1C 91.9(3) 2_736 . ?
N1A Ni1 O1D 89.2(2) 2_736 . ?
N1A Ni1 N30A 92.4(2) 2_736 . ?
N1A Ni1 N30B 85.5(2) 2_736 2_637 ?
N1B Ni1 O1C 87.4(2) . . ?
N1B Ni1 O1D 91.3(2) . . ?
N1B Ni1 N1A 176.0(3) . 2_736 ?
N1B Ni1 N30A 91.6(3) . . ?
N1B Ni1 N30B 90.5(2) . 2_637 ?
N30A Ni1 O1C 97.3(3) . . ?
N30A Ni1 O1D 85.4(2) . . ?
N30A Ni1 N30B 177.8(3) . 2_637 ?
N30B Ni1 O1C 82.5(3) 2_637 . ?
N30B Ni1 O1D 94.9(2) 2_637 . ?
N2C O1C Ni1 144.6(6) . . ?
N2D O1D Ni1 137.3(5) . . ?
C2A N1A Ni1 125.4(6) . 2_766 ?
C2A N1A C5A 104.8(7) . . ?
C5A N1A Ni1 127.2(5) . 2_766 ?
C2B N1B Ni1 123.7(5) . . ?
C2B N1B C5B 104.4(6) . . ?
C5B N1B Ni1 131.7(5) . . ?
O1C N2C O3C 120.7(8) . . ?
O4C N2C O1C 120.5(9) . . ?
O4C N2C O3C 118.8(9) . . ?
O3D N2D O1D 120.2(7) . . ?
O4D N2D O1D 119.0(8) . . ?
O4D N2D O3D 120.7(8) . . ?
C2A N3A C4A 106.0(6) . . ?
C2A N3A C6A 125.6(6) . . ?
C4A N3A C6A 128.1(7) . . ?
C2B N3B C4B 106.5(6) . . ?
C2B N3B C6B 125.2(6) . . ?
C4B N3B C6B 128.3(7) . . ?
C13A N12A C9A 118.1(7) . . ?
C13B N12B C9B 119.0(7) . . ?
C20A N21A C22A 122.2(7) . . ?
C20B N21B C22B 121.0(7) . . ?
C29A N28A C25A 125.9(7) . . ?
C29A N28A C32A 106.9(7) . . ?
C32A N28A C25A 127.1(7) . . ?
C29B N28B C25B 125.5(6) . . ?
C29B N28B C32B 106.4(6) . . ?
C32B N28B C25B 127.8(7) . . ?
C29A N30A Ni1 123.3(5) . . ?
C29A N30A C31A 104.6(7) . . ?
C31A N30A Ni1 132.0(5) . . ?
C29B N30B Ni1 123.8(5) . 2_667 ?
C29B N30B C31B 104.8(6) . . ?
C31B N30B Ni1 131.3(5) . 2_667 ?
N1A C2A N3A 112.3(7) . . ?
N1A C2A H2A 123.9 . . ?
N3A C2A H2A 123.9 . . ?
N1B C2B N3B 112.2(7) . . ?
N1B C2B H2B 123.9 . . ?
N3B C2B H2B 123.9 . . ?
N3A C4A H4A 126.7 . . ?
C5A C4A N3A 106.6(7) . . ?
C5A C4A H4A 126.7 . . ?
N3B C4B H4B 126.6 . . ?
C5B C4B N3B 106.8(7) . . ?
C5B C4B H4B 126.6 . . ?
N1A C5A H5A 124.9 . . ?
C4A C5A N1A 110.3(7) . . ?
C4A C5A H5A 124.9 . . ?
N1B C5B H5B 124.9 . . ?
C4B C5B N1B 110.2(7) . . ?
C4B C5B H5B 124.9 . . ?
C7A C6A N3A 120.2(7) . . ?
C7A C6A C11A 119.6(7) . . ?
C11A C6A N3A 120.1(7) . . ?
C7B C6B N3B 118.4(7) . . ?
C11B C6B N3B 120.1(7) . . ?
C11B C6B C7B 121.4(7) . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 119.9(8) . . ?
C8A C7A H7A 120.0 . . ?
C6B C7B H7B 120.9 . . ?
C8B C7B C6B 118.2(8) . . ?
C8B C7B H7B 120.9 . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A C7A 120.5(8) . . ?
C9A C8A H8A 119.7 . . ?
C7B C8B H8B 119.6 . . ?
C7B C8B C9B 120.8(8) . . ?
C9B C8B H8B 119.6 . . ?
C8A C9A N12A 123.1(8) . . ?
C10A C9A N12A 118.5(8) . . ?
C10A C9A C8A 118.5(8) . . ?
C8B C9B N12B 120.0(9) . . ?
C10B C9B N12B 120.8(9) . . ?
C10B C9B C8B 119.2(8) . . ?
C9A C10A H10A 119.1 . . ?
C9A C10A C11A 121.7(8) . . ?
C11A C10A H10A 119.1 . . ?
C9B C10B H10B 119.5 . . ?
C9B C10B C11B 121.1(8) . . ?
C11B C10B H10B 119.5 . . ?
C6A C11A H11A 120.2 . . ?
C10A C11A C6A 119.6(7) . . ?
C10A C11A H11A 120.2 . . ?
C6B C11B C10B 119.1(8) . . ?
C6B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
N12A C13A H13A 118.4 . . ?
N12A C13A C14A 123.2(8) . . ?
C14A C13A H13A 118.4 . . ?
N12B C13B H13B 117.4 . . ?
N12B C13B C14B 125.2(8) . . ?
C14B C13B H13B 117.4 . . ?
C15A C14A C13A 120.9(7) . . ?
C15A C14A C19A 118.7(7) . . ?
C19A C14A C13A 120.5(7) . . ?
C15B C14B C13B 121.4(7) . . ?
C19B C14B C13B 119.2(7) . . ?
C19B C14B C15B 119.4(7) . . ?
C14A C15A H15A 119.3 . . ?
C14A C15A C16A 121.4(8) . . ?
C16A C15A H15A 119.3 . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B C14B 119.8(8) . . ?
C16B C15B H15B 120.1 . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A C15A 119.5(8) . . ?
C17A C16A H16A 120.2 . . ?
C15B C16B H16B 119.6 . . ?
C15B C16B C17B 120.9(8) . . ?
C17B C16B H16B 119.6 . . ?
C16A C17A C18A 118.9(7) . . ?
C16A C17A C20A 120.8(7) . . ?
C18A C17A C20A 120.3(7) . . ?
C16B C17B C18B 118.6(7) . . ?
C16B C17B C20B 122.3(7) . . ?
C18B C17B C20B 119.0(8) . . ?
C17A C18A H18A 119.2 . . ?
C19A C18A C17A 121.6(8) . . ?
C19A C18A H18A 119.2 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0(8) . . ?
C19B C18B H18B 120.0 . . ?
C14A C19A H19A 120.1 . . ?
C18A C19A C14A 119.9(7) . . ?
C18A C19A H19A 120.1 . . ?
C14B C19B C18B 121.3(8) . . ?
C14B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
N21A C20A C17A 122.4(8) . . ?
N21A C20A H20A 118.8 . . ?
C17A C20A H20A 118.8 . . ?
N21B C20B C17B 122.2(8) . . ?
N21B C20B H20B 118.9 . . ?
C17B C20B H20B 118.9 . . ?
C23A C22A N21A 115.8(7) . . ?
C27A C22A N21A 127.2(7) . . ?
C27A C22A C23A 116.9(7) . . ?
C23B C22B N21B 116.4(7) . . ?
C23B C22B C27B 118.3(7) . . ?
C27B C22B N21B 125.0(7) . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A C22A 121.4(8) . . ?
C24A C23A H23A 119.3 . . ?
C22B C23B H23B 119.3 . . ?
C22B C23B C24B 121.4(8) . . ?
C24B C23B H23B 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A C23A 121.4(8) . . ?
C25A C24A H24A 119.3 . . ?
C23B C24B H24B 120.2 . . ?
C25B C24B C23B 119.5(8) . . ?
C25B C24B H24B 120.2 . . ?
C24A C25A N28A 121.5(7) . . ?
C24A C25A C26A 119.4(7) . . ?
C26A C25A N28A 119.1(7) . . ?
C24B C25B N28B 119.9(7) . . ?
C24B C25B C26B 119.7(8) . . ?
C26B C25B N28B 120.4(7) . . ?
C25A C26A H26A 120.7 . . ?
C25A C26A C27A 118.5(8) . . ?
C27A C26A H26A 120.7 . . ?
C25B C26B H26B 119.8 . . ?
C27B C26B C25B 120.3(8) . . ?
C27B C26B H26B 119.8 . . ?
C22A C27A C26A 122.3(8) . . ?
C22A C27A H27A 118.9 . . ?
C26A C27A H27A 118.9 . . ?
C22B C27B H27B 119.6 . . ?
C26B C27B C22B 120.7(8) . . ?
C26B C27B H27B 119.6 . . ?
N28A C29A H29A 124.0 . . ?
N30A C29A N28A 112.1(7) . . ?
N30A C29A H29A 124.0 . . ?
N28B C29B H29B 123.7 . . ?
N30B C29B N28B 112.5(7) . . ?
N30B C29B H29B 123.7 . . ?
N30A C31A H31A 124.7 . . ?
N30A C31A C32A 110.6(7) . . ?
C32A C31A H31A 124.7 . . ?
N30B C31B H31B 125.0 . . ?
C32B C31B N30B 110.0(7) . . ?
C32B C31B H31B 125.0 . . ?
N28A C32A C31A 105.7(7) . . ?
N28A C32A H32A 127.1 . . ?
C31A C32A H32A 127.1 . . ?
N28B C32B H32B 126.9 . . ?
C31B C32B N28B 106.3(7) . . ?
C31B C32B H32B 126.9 . . ?
O1E N3E C4E 118.0(10) . . ?
O2E N3E O1E 121.3(11) . . ?
O2E N3E C4E 120.6(10) . . ?
C5E C4E N3E 120.2(9) . . ?
C5E C4E C9E 122.8(11) . . ?
C9E C4E N3E 117.0(12) . . ?
C4E C5E H5E 119.7 . . ?
C6E C5E C4E 120.6(10) . . ?
C6E C5E H5E 119.7 . . ?
C5E C6E H6E 120.2 . . ?
C5E C6E C7E 119.6(11) . . ?
C7E C6E H6E 120.2 . . ?
C6E C7E H7E 119.8 . . ?
C6E C7E C8E 120.4(12) . . ?
C8E C7E H7E 119.8 . . ?
C7E C8E H8E 120.7 . . ?
C9E C8E C7E 118.5(11) . . ?
C9E C8E H8E 120.7 . . ?
C4E C9E C8E 118.0(12) . . ?
C4E C9E H9E 121.0 . . ?
C8E C9E H9E 121.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75(2)
2 0.25(2)

####################################################################### 
# 
# 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_comp6
_database_code_depnum_ccdc_archive 'CCDC 1877138'
_audit_update_record             
;
2018-11-05 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H54 N12 O6 S2 Zn'
_chemical_formula_sum            'C66 H54 N12 O6 S2 Zn'
_chemical_formula_weight         1240.70
_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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.908(5)
_cell_length_b                   14.810(4)
_cell_length_c                   23.713(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.389(10)
_cell_angle_gamma                90
_cell_volume                     5856(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.62
_cell_measurement_theta_min      5.00
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1344 before and 0.0961 after correction. The Ratio of minimum to maximum transmission is 0.9037. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.748
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_temperature      100.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10360
_reflns_number_total             11491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+3.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.022) H2B(0.023) H4A(0.023) H4B(0.025) H5A(0.022) H5B(0.024)
 H6C(0.03) H6D(0.024) H7A(0.024) H7B(0.03) H7C(0.036) H7D(0.026) H8A(0.027)
 H8B(0.03) H9C(0.039) H9D(0.029) H10A(0.024) H10B(0.022) H10C(0.033)
 H10D(0.029) H11A(0.022) H11B(0.022) H11C(0.068) H11D(0.068) H11E(0.068)
 H11F(0.037) H11G(0.037) H11H(0.037) H13A(0.029) H13B(0.023) H15A(0.033)
 H15B(0.024) H16A(0.031) H16B(0.024) H18A(0.026) H18B(0.021) H19A(0.027)
 H19B(0.022) H20A(0.025) H20B(0.024) H23A(0.028) H23B(0.047) H24A(0.029)
 H24B(0.047) H26A(0.023) H26B(0.043) H27A(0.023) H27B(0.04) H29A(0.021)
 H29B(0.027) H31A(0.028) H31B(0.042) H32A(0.027) H32B(0.043)
 Fixed X: H2A(0.677469) H2B(0.50472) H4A(0.88418) H4B(0.304429) H5A(0.78434)
 H5B(0.405149) H6C(0.53376) H6D(0.767341) H7A(0.88664) H7B(0.453409)
 H7C(0.54862) H7D(0.77086) H8A(0.92629) H8B(0.416439) H9C(0.53228)
 H9D(0.577419) H10A(0.8055) H10B(0.22069) H10C(0.51547) H10D(0.57296)
 H11A(0.76554) H11B(0.262321) H11C(0.610901) H11D(0.52488) H11E(0.532729)
 H11F(0.698311) H11G(0.621081) H11H(0.70904) H13A(0.839629) H13B(0.398981)
 H15A(0.829) H15B(0.42555) H16A(0.85409) H16B(0.397261) H18A(0.97129)
 H18B(0.202049) H19A(0.942509) H19B(0.227921) H20A(0.91416) H20B(0.3127)
 H23A(0.90064) H23B(0.22375) H24A(0.928741) H24B(0.197181) H26A(1.120951)
 H26B(0.1714) H27A(1.089149) H27B(0.18873) H29A(1.08721) H29B(0.13922)
 H31A(1.02631) H31B(0.145221) H32A(0.995689) H32B(0.18606)
 Fixed Y: H2A(0.68005) H2B(0.336679) H4A(0.61252) H4B(0.3876) H5A(0.49032)
 H5B(0.50593) H6C(0.866549) H6D(0.16977) H7A(0.79125) H7B(0.22716)
 H7C(0.935579) H7D(0.01714) H8A(0.93534) H8B(0.080449) H9C(0.693361)
 H9D(0.05273) H10A(0.899961) H10B(0.10044) H10C(0.623071) H10D(0.204559)
 H11A(0.756409) H11B(0.24395) H11C(0.878921) H11D(0.92589) H11E(0.82965) H11F(-
 0.08432) H11G(-0.10281) H11H(-0.113091) H13A(1.07388) H13B(-0.059931)
 H15A(1.23396) H15B(-0.2198) H16A(1.384689) H16B(-0.372819) H18A(1.30567) H18B(-
 0.30554) H19A(1.15585) H19B(-0.15334) H20A(1.500589) H20B(-0.495551)
 H23A(1.629861) H23B(-0.626551) H24A(1.776109) H24B(-0.77265) H26A(1.68407)
 H26B(-0.67703) H27A(1.536649) H27B(-0.53091) H29A(1.80881) H29B(-0.805619)
 H31A(2.04087) H31B(-1.03522) H32A(1.920569) H32B(-0.915521)
 Fixed Z: H2A(0.40171) H2B(0.26085) H4A(0.38296) H4B(0.29361) H5A(0.340549)
 H5B(0.34228) H6C(0.41858) H6D(0.269589) H7A(0.377509) H7B(0.204539)
 H7C(0.51054) H7D(0.295569) H8A(0.418489) H8B(0.169861) H9C(0.58307)
 H9D(0.342669) H10A(0.532269) H10B(0.216889) H10C(0.49084) H10D(0.3166)
 H11A(0.491321) H11B(0.25736) H11C(0.63763) H11D(0.607961) H11E(0.64031)
 H11F(0.38355) H11G(0.323901) H11H(0.321891) H13A(0.42496) H13B(0.218961)
 H15A(0.40195) H15B(0.246849) H16A(0.43126) H16B(0.225941) H18A(0.605781)
 H18B(0.078321) H19A(0.57704) H19B(0.10077) H20A(0.508881) H20B(0.161942)
 H23A(0.542449) H23B(0.14692) H24A(0.580629) H24B(0.10733) H26A(0.721121) H26B(-
 0.05817) H27A(0.68533) H27B(-0.019991) H29A(0.77125) H29B(-0.09444)
 H31A(0.683311) H31B(-0.00907) H32A(0.60591) H32B(0.06911)
;
_atom_sites_solution_hydrogens   difmap
_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
Zn1 Zn 0.59476(2) 0.50007(2) 0.33942(2) 0.01796(6) Uani 1 1 d . . . . .
S2C S 0.50371(2) 0.68913(2) 0.37318(2) 0.01856(9) Uani 1 1 d . . . . .
S2D S 0.65941(2) 0.31534(2) 0.26446(2) 0.01727(8) Uani 1 1 d . . . . .
O1C O 0.55014(7) 0.60474(7) 0.38501(5) 0.0230(2) Uani 1 1 d . . . . .
O1D O 0.64862(7) 0.37023(7) 0.31289(5) 0.0205(2) Uani 1 1 d . . . . .
O3C O 0.41818(7) 0.67293(7) 0.34706(5) 0.0260(3) Uani 1 1 d . . . . .
O3D O 0.73074(7) 0.33801(8) 0.25248(6) 0.0273(3) Uani 1 1 d . . . . .
O4C O 0.53370(7) 0.75356(7) 0.34011(5) 0.0231(2) Uani 1 1 d . . . . .
O4D O 0.58598(6) 0.31286(7) 0.21047(5) 0.0204(2) Uani 1 1 d . . . . .
N1A N 0.70437(7) 0.56781(8) 0.36519(6) 0.0173(3) Uani 1 1 d . . . . .
N1B N 0.48197(8) 0.43821(8) 0.30855(6) 0.0182(3) Uani 1 1 d . . . . .
N3A N 0.79223(7) 0.67651(8) 0.40317(6) 0.0160(2) Uani 1 1 d . . . . .
N3B N 0.39271(8) 0.33239(8) 0.26483(6) 0.0176(3) Uani 1 1 d . . . . .
N12A N 0.88882(8) 1.01980(9) 0.50334(6) 0.0225(3) Uani 1 1 d . . . . .
N12B N 0.29336(8) -0.01506(8) 0.17310(6) 0.0189(3) Uani 1 1 d . . . . .
N21A N 0.97723(8) 1.47667(8) 0.59285(6) 0.0192(3) Uani 1 1 d . . . . .
N21B N 0.22496(8) -0.47354(9) 0.08639(6) 0.0218(3) Uani 1 1 d . . . . .
N28A N 1.04025(7) 1.83209(8) 0.67965(6) 0.0176(3) Uani 1 1 d . . . . .
N28B N 0.16906(8) -0.82767(8) -0.00362(6) 0.0206(3) Uani 1 1 d . . . . .
N30A N 1.06651(8) 1.94010(8) 0.74897(6) 0.0190(3) Uani 1 1 d . . . . .
N30B N 0.13267(8) -0.93537(8) -0.07313(6) 0.0209(3) Uani 1 1 d . . . . .
C2A C 0.71668(9) 0.64737(10) 0.39180(7) 0.0183(3) Uani 1 1 d . . . . .
H2A H 0.6775 0.6800 0.4017 0.022 Uiso 1 1 d . . . . .
C2B C 0.46738(9) 0.36425(10) 0.27546(7) 0.0194(3) Uani 1 1 d . . . . .
H2B H 0.5047 0.3367 0.2608 0.023 Uiso 1 1 d . . . . .
C4A C 0.83057(9) 0.61113(10) 0.38173(7) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.8842 0.6125 0.3830 0.023 Uiso 1 1 d . . . . .
C4B C 0.35710(9) 0.39159(10) 0.29305(8) 0.0212(3) Uani 1 1 d . . . . .
H4B H 0.3044 0.3876 0.2936 0.025 Uiso 1 1 d . . . . .
C5A C 0.77536(9) 0.54453(10) 0.35854(7) 0.0187(3) Uani 1 1 d . . . . .
H5A H 0.7843 0.4903 0.3405 0.022 Uiso 1 1 d . . . . .
C5B C 0.41266(9) 0.45617(10) 0.31963(7) 0.0200(3) Uani 1 1 d . . . . .
H5B H 0.4051 0.5059 0.3423 0.024 Uiso 1 1 d . . . . .
C5C C 0.52252(9) 0.73823(10) 0.44548(7) 0.0202(3) Uani 1 1 d . . . . .
C5D C 0.67049(9) 0.20215(10) 0.29114(7) 0.0173(3) Uani 1 1 d . . . . .
C6A C 0.82181(9) 0.76191(9) 0.43025(7) 0.0158(3) Uani 1 1 d . . . . .
C6B C 0.36337(9) 0.24738(9) 0.23673(7) 0.0175(3) Uani 1 1 d . . . . .
C6C C 0.53287(10) 0.83106(11) 0.45171(8) 0.0250(3) Uani 1 1 d . . . . .
H6C H 0.5338 0.8665 0.4186 0.030 Uiso 1 1 d . . . . .
C6D C 0.72882(9) 0.14620(10) 0.28456(7) 0.0199(3) Uani 1 1 d . . . . .
H6D H 0.7673 0.1698 0.2696 0.024 Uiso 1 1 d . . . . .
C7A C 0.86985(10) 0.81372(10) 0.40851(7) 0.0198(3) Uani 1 1 d . . . . .
H7A H 0.8866 0.7913 0.3775 0.024 Uiso 1 1 d . . . . .
C7B C 0.40779(10) 0.20001(11) 0.20895(8) 0.0246(3) Uani 1 1 d . . . . .
H7B H 0.4534 0.2272 0.2045 0.030 Uiso 1 1 d . . . . .
C7C C 0.54193(11) 0.87193(12) 0.50669(8) 0.0299(4) Uani 1 1 d . . . . .
H7C H 0.5486 0.9356 0.5105 0.036 Uiso 1 1 d . . . . .
C7D C 0.73066(9) 0.05523(10) 0.30001(7) 0.0216(3) Uani 1 1 d . . . . .
H7D H 0.7709 0.0171 0.2956 0.026 Uiso 1 1 d . . . . .
C8A C 0.89306(10) 0.89922(10) 0.43280(8) 0.0226(3) Uani 1 1 d . . . . .
H8A H 0.9263 0.9353 0.4185 0.027 Uiso 1 1 d . . . . .
C8B C 0.38534(10) 0.11346(11) 0.18779(8) 0.0247(3) Uani 1 1 d . . . . .
H8B H 0.4164 0.0804 0.1699 0.030 Uiso 1 1 d . . . . .
C8C C 0.54142(10) 0.82162(14) 0.55617(8) 0.0307(4) Uani 1 1 d . . . . .
C8D C 0.67456(9) 0.01914(10) 0.32185(7) 0.0199(3) Uani 1 1 d . . . . .
C9A C 0.86790(9) 0.93233(10) 0.47803(7) 0.0196(3) Uani 1 1 d . . . . .
C9B C 0.31709(9) 0.07451(10) 0.19276(7) 0.0181(3) Uani 1 1 d . . . . .
C9C C 0.53204(11) 0.72886(14) 0.54963(8) 0.0326(4) Uani 1 1 d . . . . .
H9C H 0.5323 0.6934 0.5831 0.039 Uiso 1 1 d . . . . .
C9D C 0.61612(10) 0.07624(11) 0.32784(8) 0.0239(3) Uani 1 1 d . . . . .
H9D H 0.5774 0.0527 0.3427 0.029 Uiso 1 1 d . . . . .
C10A C 0.82119(10) 0.87834(10) 0.50052(7) 0.0204(3) Uani 1 1 d . . . . .
H10A H 0.8055 0.9000 0.5323 0.024 Uiso 1 1 d . . . . .
C10B C 0.26956(9) 0.12492(10) 0.21654(7) 0.0183(3) Uani 1 1 d . . . . .
H10B H 0.2207 0.1004 0.2169 0.022 Uiso 1 1 d . . . . .
C10C C 0.52228(10) 0.68666(12) 0.49472(8) 0.0277(4) Uani 1 1 d . . . . .
H10C H 0.5155 0.6231 0.4908 0.033 Uiso 1 1 d . . . . .
C10D C 0.61350(10) 0.16662(11) 0.31256(8) 0.0240(3) Uani 1 1 d . . . . .
H10D H 0.5730 0.2046 0.3166 0.029 Uiso 1 1 d . . . . .
C11A C 0.79776(9) 0.79322(10) 0.47646(7) 0.0182(3) Uani 1 1 d . . . . .
H11A H 0.7655 0.7564 0.4913 0.022 Uiso 1 1 d . . . . .
C11B C 0.29349(9) 0.21062(10) 0.23965(7) 0.0180(3) Uani 1 1 d . . . . .
H11B H 0.2623 0.2439 0.2574 0.022 Uiso 1 1 d . . . . .
C11C C 0.55356(13) 0.86811(17) 0.61579(9) 0.0451(5) Uani 1 1 d . . . . .
H11C H 0.6109 0.8789 0.6376 0.068 Uiso 1 1 d . . . . .
H11D H 0.5249 0.9259 0.6080 0.068 Uiso 1 1 d . . . . .
H11E H 0.5327 0.8296 0.6403 0.068 Uiso 1 1 d . . . . .
C11D C 0.67586(10) -0.07881(11) 0.33931(8) 0.0250(3) Uani 1 1 d . . . . .
H11F H 0.6983 -0.0843 0.3835 0.037 Uiso 1 1 d . . . . .
H11G H 0.6211 -0.1028 0.3239 0.037 Uiso 1 1 d . . . . .
H11H H 0.7090 -0.1131 0.3219 0.037 Uiso 1 1 d . . . . .
C13A C 0.86748(10) 1.08596(11) 0.46677(7) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.8396 1.0739 0.4250 0.029 Uiso 1 1 d . . . . .
C13B C 0.34652(9) -0.07647(10) 0.19277(7) 0.0195(3) Uani 1 1 d . . . . .
H13B H 0.3990 -0.0599 0.2190 0.023 Uiso 1 1 d . . . . .
C14A C 0.88398(10) 1.18005(10) 0.48640(7) 0.0220(3) Uani 1 1 d . . . . .
C14B C 0.32949(9) -0.17171(10) 0.17639(7) 0.0178(3) Uani 1 1 d . . . . .
C15A C 0.85754(11) 1.24866(11) 0.44323(8) 0.0273(4) Uani 1 1 d . . . . .
H15A H 0.8290 1.2340 0.4019 0.033 Uiso 1 1 d . . . . .
C15B C 0.37978(9) -0.23736(10) 0.21305(7) 0.0204(3) Uani 1 1 d . . . . .
H15B H 0.4255 -0.2198 0.2468 0.024 Uiso 1 1 d . . . . .
C16A C 0.87290(11) 1.33810(11) 0.46061(8) 0.0262(4) Uani 1 1 d . . . . .
H16A H 0.8541 1.3847 0.4313 0.031 Uiso 1 1 d . . . . .
C16B C 0.36329(9) -0.32831(10) 0.20040(7) 0.0199(3) Uani 1 1 d . . . . .
H16B H 0.3973 -0.3728 0.2259 0.024 Uiso 1 1 d . . . . .
C17A C 0.91600(10) 1.36005(10) 0.52108(7) 0.0206(3) Uani 1 1 d . . . . .
C17B C 0.29701(9) -0.35447(10) 0.15029(7) 0.0177(3) Uani 1 1 d . . . . .
C18A C 0.94218(10) 1.29103(10) 0.56457(7) 0.0214(3) Uani 1 1 d . . . . .
H18A H 0.9713 1.3057 0.6058 0.026 Uiso 1 1 d . . . . .
C18B C 0.24689(9) -0.28802(10) 0.11283(7) 0.0176(3) Uani 1 1 d . . . . .
H18B H 0.2020 -0.3055 0.0783 0.021 Uiso 1 1 d . . . . .
C19A C 0.92565(10) 1.20231(10) 0.54744(7) 0.0224(3) Uani 1 1 d . . . . .
H19A H 0.9425 1.1558 0.5770 0.027 Uiso 1 1 d . . . . .
C19B C 0.26243(9) -0.19786(10) 0.12586(7) 0.0181(3) Uani 1 1 d . . . . .
H19B H 0.2279 -0.1533 0.1008 0.022 Uiso 1 1 d . . . . .
C20A C 0.93443(10) 1.45467(10) 0.53854(7) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.9142 1.5006 0.5089 0.025 Uiso 1 1 d . . . . .
C20B C 0.28107(10) -0.45064(10) 0.13523(7) 0.0202(3) Uani 1 1 d . . . . .
H20B H 0.3127 -0.4956 0.1619 0.024 Uiso 1 1 d . . . . .
C22A C 0.99212(9) 1.56823(10) 0.61006(7) 0.0182(3) Uani 1 1 d . . . . .
C22B C 0.21194(9) -0.56442(10) 0.06779(7) 0.0210(3) Uani 1 1 d . . . . .
C23A C 0.94471(10) 1.64043(11) 0.57909(7) 0.0237(3) Uani 1 1 d . . . . .
H23A H 0.9006 1.6299 0.5424 0.028 Uiso 1 1 d . . . . .
C23B C 0.21289(15) -0.63656(12) 0.10510(8) 0.0388(5) Uani 1 1 d . . . . .
H23B H 0.2238 -0.6266 0.1469 0.047 Uiso 1 1 d . . . . .
C24A C 0.96163(10) 1.72728(10) 0.60154(8) 0.0238(3) Uani 1 1 d . . . . .
H24A H 0.9287 1.7761 0.5806 0.029 Uiso 1 1 d . . . . .
C24B C 0.19794(15) -0.72360(12) 0.08172(9) 0.0390(5) Uani 1 1 d . . . . .
H24B H 0.1972 -0.7726 0.1073 0.047 Uiso 1 1 d . . . . .
C25A C 1.02676(9) 1.74312(10) 0.65480(7) 0.0173(3) Uani 1 1 d . . . . .
C25B C 0.18427(9) -0.73881(10) 0.02133(7) 0.0196(3) Uani 1 1 d . . . . .
C26A C 1.07549(9) 1.67277(10) 0.68551(7) 0.0191(3) Uani 1 1 d . . . . .
H26A H 1.1210 1.6841 0.7211 0.023 Uiso 1 1 d . . . . .
C26B C 0.18145(13) -0.66691(12) -0.01648(8) 0.0359(5) Uani 1 1 d . . . . .
H26B H 0.1714 -0.6770 -0.0582 0.043 Uiso 1 1 d . . . . .
C27A C 1.05709(9) 1.58548(10) 0.66360(7) 0.0194(3) Uani 1 1 d . . . . .
H27A H 1.0891 1.5366 0.6853 0.023 Uiso 1 1 d . . . . .
C27B C 0.19332(13) -0.58041(11) 0.00654(8) 0.0332(4) Uani 1 1 d . . . . .
H27B H 0.1887 -0.5309 -0.0200 0.040 Uiso 1 1 d . . . . .
C29A C 1.06848(9) 1.85238(10) 0.73980(7) 0.0177(3) Uani 1 1 d . . . . .
H29A H 1.0872 1.8088 0.7712 0.021 Uiso 1 1 d . . . . .
C29B C 0.14555(10) -0.84873(10) -0.06337(7) 0.0224(3) Uani 1 1 d . . . . .
H29B H 0.1392 -0.8056 -0.0944 0.027 Uiso 1 1 d . . . . .
C31A C 1.03488(10) 1.97814(10) 0.69142(8) 0.0232(3) Uani 1 1 d . . . . .
H31A H 1.0263 2.0409 0.6833 0.028 Uiso 1 1 d . . . . .
C31B C 0.14908(13) -0.97273(11) -0.01663(8) 0.0351(4) Uani 1 1 d . . . . .
H31B H 0.1452 -1.0352 -0.0091 0.042 Uiso 1 1 d . . . . .
C32A C 1.01809(10) 1.91271(10) 0.64858(7) 0.0228(3) Uani 1 1 d . . . . .
H32A H 0.9957 1.9206 0.6059 0.027 Uiso 1 1 d . . . . .
C32B C 0.17159(13) -0.90761(12) 0.02669(8) 0.0355(4) Uani 1 1 d . . . . .
H32B H 0.1861 -0.9155 0.0691 0.043 Uiso 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
Zn1 O1C 2.1999(12) . ?
Zn1 O1D 2.3381(11) . ?
Zn1 N1A 2.0876(13) . ?
Zn1 N1B 2.0919(14) . ?
Zn1 N30A 2.2024(14) 4_585 ?
Zn1 N30B 2.1568(14) 4_656 ?
S2C O1C 1.4704(11) . ?
S2C O3C 1.4473(12) . ?
S2C O4C 1.4564(12) . ?
S2C C5C 1.7778(17) . ?
S2D O1D 1.4760(12) . ?
S2D O3D 1.4457(12) . ?
S2D O4D 1.4635(12) . ?
S2D C5D 1.7771(15) . ?
N1A C2A 1.3167(19) . ?
N1A C5A 1.381(2) . ?
N1B C2B 1.317(2) . ?
N1B C5B 1.385(2) . ?
N3A C2A 1.350(2) . ?
N3A C4A 1.3863(19) . ?
N3A C6A 1.4299(18) . ?
N3B C2B 1.352(2) . ?
N3B C4B 1.3908(19) . ?
N3B C6B 1.4317(18) . ?
N12A C9A 1.4195(19) . ?
N12A C13A 1.271(2) . ?
N12B C9B 1.4188(19) . ?
N12B C13B 1.276(2) . ?
N21A C20A 1.278(2) . ?
N21A C22A 1.4132(19) . ?
N21B C20B 1.272(2) . ?
N21B C22B 1.4090(19) . ?
N28A C25A 1.4277(18) . ?
N28A C29A 1.362(2) . ?
N28A C32A 1.383(2) . ?
N28B C25B 1.4279(19) . ?
N28B C29B 1.359(2) . ?
N28B C32B 1.377(2) . ?
N30A Zn1 2.2023(14) 4_686 ?
N30A C29A 1.3199(19) . ?
N30A C31A 1.392(2) . ?
N30B Zn1 2.1568(14) 4 ?
N30B C29B 1.309(2) . ?
N30B C31B 1.378(2) . ?
C4A C5A 1.362(2) . ?
C4B C5B 1.358(2) . ?
C5C C6C 1.388(2) . ?
C5C C10C 1.396(2) . ?
C5D C6D 1.386(2) . ?
C5D C10D 1.398(2) . ?
C6A C7A 1.385(2) . ?
C6A C11A 1.395(2) . ?
C6B C7B 1.393(2) . ?
C6B C11B 1.389(2) . ?
C6C C7C 1.392(2) . ?
C6D C7D 1.393(2) . ?
C7A C8A 1.390(2) . ?
C7B C8B 1.382(2) . ?
C7C C8C 1.393(3) . ?
C7D C8D 1.394(2) . ?
C8A C9A 1.395(2) . ?
C8B C9B 1.395(2) . ?
C8C C9C 1.386(3) . ?
C8C C11C 1.515(3) . ?
C8D C9D 1.393(2) . ?
C8D C11D 1.506(2) . ?
C9A C10A 1.396(2) . ?
C9B C10B 1.397(2) . ?
C9C C10C 1.397(3) . ?
C9D C10D 1.383(2) . ?
C10A C11A 1.384(2) . ?
C10B C11B 1.387(2) . ?
C13A C14A 1.465(2) . ?
C13B C14B 1.465(2) . ?
C14A C15A 1.397(2) . ?
C14A C19A 1.405(2) . ?
C14B C15B 1.393(2) . ?
C14B C19B 1.406(2) . ?
C15A C16A 1.385(2) . ?
C15B C16B 1.388(2) . ?
C16A C17A 1.397(2) . ?
C16B C17B 1.394(2) . ?
C17A C18A 1.405(2) . ?
C17A C20A 1.464(2) . ?
C17B C18B 1.408(2) . ?
C17B C20B 1.471(2) . ?
C18A C19A 1.375(2) . ?
C18B C19B 1.376(2) . ?
C22A C23A 1.396(2) . ?
C22A C27A 1.398(2) . ?
C22B C23B 1.383(2) . ?
C22B C27B 1.387(2) . ?
C23A C24A 1.383(2) . ?
C23B C24B 1.390(2) . ?
C24A C25A 1.391(2) . ?
C24B C25B 1.380(2) . ?
C25A C26A 1.383(2) . ?
C25B C26B 1.381(2) . ?
C26A C27A 1.388(2) . ?
C26B C27B 1.378(2) . ?
C31A C32A 1.356(2) . ?
C31B C32B 1.359(2) . ?

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 Zn1 O1D 166.21(4) . . ?
O1C Zn1 N30A 101.50(5) . 4_585 ?
N1A Zn1 O1C 89.36(5) . . ?
N1A Zn1 O1D 92.16(5) . . ?
N1A Zn1 N1B 176.08(5) . . ?
N1A Zn1 N30A 87.09(5) . 4_585 ?
N1A Zn1 N30B 89.97(5) . 4_656 ?
N1B Zn1 O1C 90.18(5) . . ?
N1B Zn1 O1D 89.21(5) . . ?
N1B Zn1 N30A 89.19(5) . 4_585 ?
N1B Zn1 N30B 93.85(5) . 4_656 ?
N30A Zn1 O1D 92.26(5) 4_585 . ?
N30B Zn1 O1C 83.34(5) 4_656 . ?
N30B Zn1 O1D 82.95(5) 4_656 . ?
N30B Zn1 N30A 174.29(5) 4_656 4_585 ?
O1C S2C C5C 105.58(7) . . ?
O3C S2C O1C 112.16(7) . . ?
O3C S2C O4C 114.75(7) . . ?
O3C S2C C5C 106.22(7) . . ?
O4C S2C O1C 111.45(7) . . ?
O4C S2C C5C 105.90(7) . . ?
O1D S2D C5D 105.78(7) . . ?
O3D S2D O1D 113.62(7) . . ?
O3D S2D O4D 114.22(7) . . ?
O3D S2D C5D 107.28(7) . . ?
O4D S2D O1D 111.33(7) . . ?
O4D S2D C5D 103.64(7) . . ?
S2C O1C Zn1 141.88(7) . . ?
S2D O1D Zn1 147.80(7) . . ?
C2A N1A Zn1 123.06(10) . . ?
C2A N1A C5A 106.14(12) . . ?
C5A N1A Zn1 130.79(10) . . ?
C2B N1B Zn1 121.95(10) . . ?
C2B N1B C5B 106.02(12) . . ?
C5B N1B Zn1 131.85(10) . . ?
C2A N3A C4A 107.33(12) . . ?
C2A N3A C6A 123.53(12) . . ?
C4A N3A C6A 129.10(13) . . ?
C2B N3B C4B 106.63(12) . . ?
C2B N3B C6B 124.32(13) . . ?
C4B N3B C6B 128.56(13) . . ?
C13A N12A C9A 116.59(14) . . ?
C13B N12B C9B 116.90(13) . . ?
C20A N21A C22A 121.08(13) . . ?
C20B N21B C22B 121.70(14) . . ?
C29A N28A C25A 125.32(13) . . ?
C29A N28A C32A 107.00(12) . . ?
C32A N28A C25A 127.19(13) . . ?
C29B N28B C25B 125.68(13) . . ?
C29B N28B C32B 106.59(13) . . ?
C32B N28B C25B 127.68(14) . . ?
C29A N30A Zn1 123.10(11) . 4_686 ?
C29A N30A C31A 105.23(13) . . ?
C31A N30A Zn1 131.22(10) . 4_686 ?
C29B N30B Zn1 125.36(11) . 4 ?
C29B N30B C31B 105.08(13) . . ?
C31B N30B Zn1 129.56(11) . 4 ?
N1A C2A N3A 111.22(13) . . ?
N1B C2B N3B 111.66(13) . . ?
C5A C4A N3A 105.66(13) . . ?
C5B C4B N3B 106.28(13) . . ?
C4A C5A N1A 109.64(13) . . ?
C4B C5B N1B 109.40(13) . . ?
C6C C5C S2C 118.61(12) . . ?
C6C C5C C10C 119.59(16) . . ?
C10C C5C S2C 121.69(13) . . ?
C6D C5D S2D 120.98(12) . . ?
C6D C5D C10D 119.72(14) . . ?
C10D C5D S2D 118.88(11) . . ?
C7A C6A N3A 120.10(13) . . ?
C7A C6A C11A 121.33(13) . . ?
C11A C6A N3A 118.49(13) . . ?
C7B C6B N3B 119.14(13) . . ?
C11B C6B N3B 120.38(13) . . ?
C11B C6B C7B 120.41(13) . . ?
C5C C6C C7C 119.72(16) . . ?
C5D C6D C7D 119.67(14) . . ?
C6A C7A C8A 118.87(14) . . ?
C8B C7B C6B 119.88(14) . . ?
C6C C7C C8C 121.46(17) . . ?
C6D C7D C8D 121.15(14) . . ?
C7A C8A C9A 120.46(14) . . ?
C7B C8B C9B 120.06(14) . . ?
C7C C8C C11C 120.01(19) . . ?
C9C C8C C7C 118.28(16) . . ?
C9C C8C C11C 121.68(18) . . ?
C7D C8D C11D 122.03(14) . . ?
C9D C8D C7D 118.38(14) . . ?
C9D C8D C11D 119.58(15) . . ?
C8A C9A N12A 122.44(14) . . ?
C8A C9A C10A 119.93(14) . . ?
C10A C9A N12A 117.63(14) . . ?
C8B C9B N12B 121.71(14) . . ?
C8B C9B C10B 119.66(14) . . ?
C10B C9B N12B 118.61(13) . . ?
C8C C9C C10C 121.12(16) . . ?
C10D C9D C8D 121.06(15) . . ?
C11A C10A C9A 119.86(14) . . ?
C11B C10B C9B 120.18(14) . . ?
C5C C10C C9C 119.82(16) . . ?
C9D C10D C5D 120.01(14) . . ?
C10A C11A C6A 119.50(14) . . ?
C10B C11B C6B 119.54(14) . . ?
N12A C13A C14A 122.73(15) . . ?
N12B C13B C14B 122.28(14) . . ?
C15A C14A C13A 118.95(15) . . ?
C15A C14A C19A 119.68(14) . . ?
C19A C14A C13A 121.38(14) . . ?
C15B C14B C13B 118.80(14) . . ?
C15B C14B C19B 119.75(13) . . ?
C19B C14B C13B 121.42(14) . . ?
C16A C15A C14A 120.03(15) . . ?
C16B C15B C14B 120.27(14) . . ?
C15A C16A C17A 120.24(15) . . ?
C15B C16B C17B 120.13(14) . . ?
C16A C17A C18A 119.71(14) . . ?
C16A C17A C20A 119.75(14) . . ?
C18A C17A C20A 120.54(14) . . ?
C16B C17B C18B 119.51(13) . . ?
C16B C17B C20B 120.38(14) . . ?
C18B C17B C20B 120.07(14) . . ?
C19A C18A C17A 120.00(15) . . ?
C19B C18B C17B 120.43(14) . . ?
C18A C19A C14A 120.32(14) . . ?
C18B C19B C14B 119.90(14) . . ?
N21A C20A C17A 121.29(14) . . ?
N21B C20B C17B 119.89(14) . . ?
C23A C22A N21A 124.66(14) . . ?
C23A C22A C27A 118.88(14) . . ?
C27A C22A N21A 116.39(13) . . ?
C23B C22B N21B 125.14(15) . . ?
C23B C22B C27B 118.69(15) . . ?
C27B C22B N21B 116.11(14) . . ?
C24A C23A C22A 120.28(14) . . ?
C22B C23B C24B 120.37(16) . . ?
C23A C24A C25A 119.97(14) . . ?
C25B C24B C23B 120.03(16) . . ?
C24A C25A N28A 119.33(13) . . ?
C26A C25A N28A 119.90(13) . . ?
C26A C25A C24A 120.66(14) . . ?
C24B C25B N28B 121.00(14) . . ?
C24B C25B C26B 119.89(15) . . ?
C26B C25B N28B 119.04(15) . . ?
C25A C26A C27A 119.11(14) . . ?
C27B C26B C25B 119.71(16) . . ?
C26A C27A C22A 121.06(14) . . ?
C26B C27B C22B 121.13(16) . . ?
N30A C29A N28A 111.57(13) . . ?
N30B C29B N28B 112.14(14) . . ?
C32A C31A N30A 110.19(13) . . ?
C32B C31B N30B 110.45(15) . . ?
C31A C32A N28A 106.00(14) . . ?
C31B C32B N28B 105.74(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
