# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc297x6p
_database_code_depnum_ccdc_archive 'CCDC 2122762'
loop_
_audit_author_name
_audit_author_address
'Winnie Cao'
;Monash University
Australia
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H96 Co4 N24 O32, C3 H7 N O'
_chemical_formula_sum            'C126 H124 Co4 N26 O41'
_chemical_formula_weight         2894.22
_chemical_absolute_configuration syn
_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 0.0035 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'
Co Co 0.3566 0.9661 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.779(3)
_cell_length_b                   14.632(3)
_cell_length_c                   19.730(4)
_cell_angle_alpha                83.04(3)
_cell_angle_beta                 81.57(3)
_cell_angle_gamma                62.69(3)
_cell_volume                     3489.6(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    65545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.045
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  'not provided by XDS'
_exptl_absorpt_correction_T_min  'not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65545
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.045
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71088
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                13470
_reflns_number_total             23430
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 4425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.103(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1673
_refine_ls_number_reflns         23430
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C31
 1.484 with sigma of 0.02
 N3-C19
 1.297 with sigma of 0.04
 C79-C77
 2.217 with sigma of 0.04
 C33-C31
 2.217 with sigma of 0.04
 N22-C103
 1.484 with sigma of 0.04
 C17-C18
 1.3 with sigma of 0.04
 C102-C103
 1.3 with sigma of 0.04
 C102-C104
 2.158 with sigma of 0.04
 C18-N4
 1.36 with sigma of 0.04
 C17-N4
 2.196 with sigma of 0.04
 N8-C32
 1.36 with sigma of 0.04
 C31-C32
 1.3 with sigma of 0.04
 C33-N8
 1.3 with sigma of 0.04
 N4-C19
 1.3 with sigma of 0.04
 N4-C18
 1.36 with sigma of 0.04
 C19-C17
 2.217 with sigma of 0.04
3. Rigid bond restraints
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C21) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C121) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C103) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C122) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
Uanis(C59) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
5.a Ternary CH refined with riding coordinates:
 C2(H2), C14(H14), C46(H46), C58(H58), C62(H62), C74(H74), C106(H106),
 C118(H118)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C34(H34A,H34B), C41(H41A,H41B), C80(H80A,
 H80B), C87(H87A,H87B), C94(H94A,H94B), C101(H10A,H10B)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
 C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C52(H52),
 C53(H53), C68(H68), C69(H69), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83),
  C84(H84), C85(H85), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92),
 C93(H93), C96(H96), C97(H97), C98(H98), C99(H99), C102(H102), C103(H103),
 C104(H104), C112(H112), C113(H113), C121(H121)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C47(H47A,H47B,H47C), C63(H63A,H63B,
 H63C), C76(H76A,H76B,H76C), C107(H10C,H10D,H10E), C120(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.23278(16) -0.08373(17) 0.16941(10) 0.0594(6) Uani 1 1 d . . . . .
Co2 Co 0.24105(17) 0.17541(18) 0.39203(11) 0.0635(6) Uani 1 1 d . . . . .
Co3 Co 0.71754(16) 0.52331(16) 0.63481(10) 0.0573(6) Uani 1 1 d . . . . .
Co4 Co 1.21240(16) 0.76287(16) 0.84346(10) 0.0563(6) Uani 1 1 d . . . . .
O1 O -0.6791(9) -0.3268(8) -0.0858(5) 0.058(3) Uani 1 1 d . . . . .
O2 O -0.7513(8) -0.4127(8) -0.1224(5) 0.057(3) Uani 1 1 d . . . . .
O4 O -0.3829(10) -0.5170(10) -0.0849(6) 0.076(3) Uani 1 1 d . . . . .
O3 O -0.6772(9) -0.4370(9) 0.0787(7) 0.077(3) Uani 1 1 d . . . . .
O6 O -0.1418(10) -0.4342(10) 0.1098(7) 0.081(4) Uani 1 1 d . . . . .
O5 O -0.4398(10) -0.3333(11) 0.2660(6) 0.081(3) Uani 1 1 d . . . . .
O7 O -0.2626(9) -0.2059(9) 0.1755(5) 0.061(3) Uani 1 1 d . . . . .
O8 O -0.1547(13) -0.2349(15) 0.2546(8) 0.107(5) Uani 1 1 d . . . . .
O9 O 0.2515(11) 0.2980(10) 0.3382(6) 0.079(4) Uani 1 1 d . . . . .
O10 O 0.1516(14) 0.2773(14) 0.2629(8) 0.102(5) Uani 1 1 d . . . . .
O11 O 0.1235(16) 0.5722(19) 0.3397(10) 0.143(8) Uani 1 1 d . . . . .
O12 O 0.4395(13) 0.3354(11) 0.2287(10) 0.115(6) Uani 1 1 d . . . . .
O13 O 0.3959(17) 0.7072(14) 0.4769(7) 0.130(7) Uani 1 1 d . . . . .
O14 O 0.7086(10) 0.4768(12) 0.3541(7) 0.096(4) Uani 1 1 d . . . . .
O15 O 0.6469(9) 0.5349(11) 0.5478(6) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.6991(9) 0.6545(10) 0.5466(6) 0.064(3) Uani 1 1 d . . . . .
O17 O 0.3420(9) 0.1506(9) 0.4695(5) 0.062(3) Uani 1 1 d . . . . .
O18 O 0.2640(12) 0.0430(11) 0.4765(6) 0.082(4) Uani 1 1 d . . . . .
O19 O 0.6247(12) -0.0640(10) 0.5688(9) 0.100(5) Uani 1 1 d . . . . .
O20 O 0.2873(11) 0.1867(11) 0.6310(5) 0.076(3) Uani 1 1 d . . . . .
O21 O 0.8285(11) 0.1404(13) 0.7082(7) 0.097(5) Uani 1 1 d . . . . .
O22 O 0.4826(10) 0.3626(10) 0.8019(6) 0.081(4) Uani 1 1 d . . . . .
O23 O 0.6931(9) 0.4082(9) 0.6879(6) 0.062(3) Uani 1 1 d . . . . .
O24 O 0.8021(9) 0.4198(9) 0.7594(6) 0.063(3) Uani 1 1 d . . . . .
O25 O 1.2202(9) 0.8985(10) 0.8426(6) 0.067(3) Uani 1 1 d . . . . .
O26 O 1.1093(12) 0.9380(11) 0.7636(8) 0.091(4) Uani 1 1 d . . . . .
O28 O 1.1023(11) 1.1368(12) 0.9456(7) 0.092(4) Uani 1 1 d . . . . .
O27 O 1.3483(10) 1.0290(10) 0.7552(6) 0.074(3) Uani 1 1 d . . . . .
O30 O 1.4435(13) 1.1747(10) 1.0850(8) 0.091(4) Uani 1 1 d . . . . .
O29 O 1.6750(12) 1.0937(11) 0.8863(7) 0.092(4) Uani 1 1 d . . . . .
O31 O 1.6826(9) 0.9920(9) 1.0858(6) 0.065(3) Uani 1 1 d . . . . .
O32 O 1.7517(10) 1.0840(10) 1.1261(8) 0.090(4) Uani 1 1 d . . . . .
N1 N -0.5400(14) -0.4887(11) -0.0127(7) 0.075(4) Uani 1 1 d . . . . .
N2 N -0.2716(11) -0.3887(9) 0.2029(6) 0.055(3) Uani 1 1 d . . . . .
N3 N -0.3148(14) -0.0116(16) 0.2564(9) 0.093(6) Uani 1 1 d D . . . .
N4 N -0.3777(15) 0.0448(17) 0.3599(10) 0.100(6) Uani 1 1 d D . . . .
N5 N -0.0708(12) 0.2493(11) 0.4920(7) 0.062(4) Uani 1 1 d . . . . .
N6 N 0.0808(13) 0.2280(12) 0.4282(7) 0.075(4) Uani 1 1 d . . . . .
N7 N -0.0758(11) -0.1291(11) 0.1285(9) 0.071(4) Uani 1 1 d D . . . .
N8 N 0.0723(13) -0.1369(18) 0.0631(9) 0.093(6) Uani 1 1 d D . . . .
N9 N 0.4091(11) -0.0266(13) 0.2402(8) 0.078(5) Uani 1 1 d . . . . .
N10 N 0.3235(12) 0.0603(12) 0.3298(10) 0.083(5) Uani 1 1 d . . . . .
N11 N 0.2582(15) 0.4621(14) 0.2656(9) 0.087(5) Uani 1 1 d . . . . .
N12 N 0.5686(14) 0.6010(16) 0.4214(7) 0.093(6) Uani 1 1 d . . . . .
N13 N 0.4487(13) 0.0492(13) 0.5877(6) 0.071(4) Uani 1 1 d . . . . .
N14 N 0.6636(10) 0.2618(9) 0.7688(6) 0.054(3) Uani 1 1 d . . . . .
N15 N 0.8800(11) 0.4645(11) 0.6005(6) 0.056(3) Uani 1 1 d . . . . .
N16 N 1.0327(12) 0.4415(15) 0.5391(8) 0.076(5) Uani 1 1 d . . . . .
N17 N 1.3826(11) 0.5986(10) 0.6678(6) 0.058(3) Uani 1 1 d . . . . .
N18 N 1.2896(11) 0.6990(12) 0.7531(6) 0.060(3) Uani 1 1 d . . . . .
N19 N 0.6301(12) 0.6453(10) 0.6946(5) 0.058(3) Uani 1 1 d . . . . .
N20 N 0.5450(12) 0.7338(11) 0.7874(6) 0.059(3) Uani 1 1 d . . . . .
N21 N 0.9198(12) 0.7942(13) 0.9573(8) 0.074(4) Uani 1 1 d . . . . .
N22 N 1.0594(11) 0.7979(10) 0.8881(7) 0.063(3) Uani 1 1 d D . . . .
N23 N 1.2015(12) 1.0882(12) 0.8404(7) 0.070(4) Uani 1 1 d . . . . .
N24 N 1.5809(14) 1.1401(12) 0.9893(9) 0.079(4) Uani 1 1 d . . . . .
C1 C -0.6895(14) -0.4060(12) -0.0905(7) 0.054(4) Uani 1 1 d . . . . .
C2 C -0.6013(11) -0.5064(10) -0.0646(8) 0.054(3) Uani 1 1 d . . . . .
H2 H -0.5483 -0.5427 -0.1040 0.065 Uiso 1 1 calc R . . . .
C3 C -0.664(2) -0.5770(18) -0.0275(13) 0.103(8) Uani 1 1 d . . . . .
H3A H -0.6207 -0.6254 0.0079 0.155 Uiso 1 1 calc GR . . . .
H3B H -0.6713 -0.6154 -0.0622 0.155 Uiso 1 1 calc GR . . . .
H3C H -0.7373 -0.5314 -0.0064 0.155 Uiso 1 1 calc GR . . . .
C4 C -0.5871(14) -0.4556(14) 0.0540(12) 0.079(6) Uani 1 1 d . . . . .
C5 C -0.4415(14) -0.4941(12) -0.0290(8) 0.059(4) Uani 1 1 d . . . . .
C6 C -0.5009(15) -0.4415(14) 0.0821(9) 0.070(5) Uani 1 1 d . . . . .
C7 C -0.4087(14) -0.4669(12) 0.0300(8) 0.058(4) Uani 1 1 d . . . . .
C8 C -0.5019(12) -0.4081(12) 0.1450(9) 0.061(4) Uani 1 1 d . . . . .
H8 H -0.5636 -0.3886 0.1786 0.073 Uiso 1 1 calc R . . . .
C9 C -0.3156(13) -0.4622(13) 0.0425(8) 0.058(4) Uani 1 1 d . . . . .
H9 H -0.2555 -0.4760 0.0081 0.070 Uiso 1 1 calc R . . . .
C10 C -0.4086(13) -0.4054(11) 0.1548(7) 0.056(4) Uani 1 1 d . . . . .
C11 C -0.3131(12) -0.4373(15) 0.1053(9) 0.071(5) Uani 1 1 d . . . . .
C12 C -0.3789(15) -0.3726(13) 0.2124(8) 0.069(5) Uani 1 1 d . . . . .
C13 C -0.2316(15) -0.4206(15) 0.1323(8) 0.071(5) Uani 1 1 d . . . . .
C14 C -0.2210(14) -0.3587(15) 0.2478(9) 0.078(5) Uani 1 1 d . . . . .
H14 H -0.2688 -0.3452 0.2924 0.094 Uiso 1 1 calc R . . . .
C15 C -0.2059(19) -0.2636(19) 0.2261(9) 0.081(6) Uani 1 1 d . . . . .
C16 C -0.1131(19) -0.453(2) 0.2612(14) 0.116(9) Uani 1 1 d . . . . .
H16A H -0.0946 -0.4521 0.3070 0.175 Uiso 1 1 calc GR . . . .
H16B H -0.0545 -0.4527 0.2267 0.175 Uiso 1 1 calc GR . . . .
H16C H -0.1211 -0.5159 0.2583 0.175 Uiso 1 1 calc GR . . . .
C17 C -0.391(3) 0.0969(18) 0.2578(14) 0.153(14) Uani 1 1 d D . . . .
H17 H -0.4056 0.1436 0.2184 0.183 Uiso 1 1 calc R . . . .
C18 C -0.4377(19) 0.123(2) 0.3206(14) 0.124(11) Uani 1 1 d D . . . .
H18 H -0.5003 0.1847 0.3339 0.149 Uiso 1 1 calc R . . . .
C19 C -0.305(2) -0.039(2) 0.3192(10) 0.164(16) Uani 1 1 d D . . . .
H19 H -0.2574 -0.1060 0.3367 0.197 Uiso 1 1 calc R . . . .
C20 C -0.389(2) 0.046(3) 0.4322(13) 0.130(10) Uani 1 1 d . . . . .
H20A H -0.3546 -0.0250 0.4529 0.156 Uiso 1 1 calc R . . . .
H20B H -0.4680 0.0785 0.4496 0.156 Uiso 1 1 calc R . . . .
C21 C -0.332(2) 0.110(3) 0.4529(13) 0.129(8) Uani 1 1 d . U . . .
C22 C -0.3839(19) 0.229(3) 0.4650(12) 0.121(7) Uani 1 1 d . U . . .
H22 H -0.4555 0.2737 0.4527 0.145 Uiso 1 1 calc R . . . .
C23 C -0.226(2) 0.046(3) 0.4717(15) 0.127(8) Uani 1 1 d . U . . .
H23 H -0.1915 -0.0269 0.4686 0.152 Uiso 1 1 calc R . . . .
C24 C -0.3258(18) 0.266(2) 0.4932(12) 0.108(7) Uani 1 1 d . U . . .
H24 H -0.3561 0.3358 0.5033 0.130 Uiso 1 1 calc R . . . .
C25 C -0.179(2) 0.094(2) 0.4937(15) 0.123(8) Uani 1 1 d . U . . .
H25 H -0.1049 0.0518 0.5018 0.148 Uiso 1 1 calc R . . . .
C26 C -0.2150(17) 0.192(2) 0.5071(11) 0.099(6) Uani 1 1 d . U . . .
C27 C -0.1523(13) 0.2313(17) 0.5388(9) 0.069(5) Uani 1 1 d . . . . .
H27A H -0.2043 0.2968 0.5597 0.083 Uiso 1 1 calc R . . . .
H27B H -0.1151 0.1813 0.5762 0.083 Uiso 1 1 calc R . . . .
C28 C -0.0983(15) 0.3399(17) 0.4507(10) 0.075(5) Uani 1 1 d . . . . .
H28 H -0.1671 0.3997 0.4511 0.090 Uiso 1 1 calc R . . . .
C29 C -0.0042(16) 0.3229(14) 0.4097(10) 0.072(5) Uani 1 1 d . . . . .
H29 H 0.0027 0.3692 0.3734 0.086 Uiso 1 1 calc R . . . .
C30 C 0.0350(14) 0.1873(16) 0.4774(8) 0.069(5) Uani 1 1 d . . . . .
H30 H 0.0731 0.1215 0.5000 0.083 Uiso 1 1 calc R . . . .
C31 C 0.013(2) -0.2302(18) 0.1290(11) 0.125(11) Uani 1 1 d D . . . .
H31 H 0.0097 -0.2900 0.1515 0.150 Uiso 1 1 calc R . . . .
C32 C 0.0990(16) -0.2277(18) 0.0937(15) 0.103(9) Uani 1 1 d D . . . .
H32 H 0.1706 -0.2838 0.0907 0.124 Uiso 1 1 calc R . . . .
C33 C -0.0298(14) -0.0814(14) 0.0881(8) 0.071(5) Uani 1 1 d D . . . .
H33 H -0.0677 -0.0095 0.0768 0.085 Uiso 1 1 calc R . . . .
C34 C 0.1431(15) -0.0978(19) 0.0195(10) 0.085(6) Uani 1 1 d . . . . .
H34A H 0.1821 -0.1437 -0.0187 0.102 Uiso 1 1 calc R . . . .
H34B H 0.0964 -0.0285 -0.0008 0.102 Uiso 1 1 calc R . . . .
C35 C 0.2237(17) -0.0912(17) 0.0562(8) 0.074(5) Uani 1 1 d . . . . .
C36 C 0.1947(16) -0.0117(18) 0.0979(10) 0.088(7) Uani 1 1 d . . . . .
H36 H 0.1193 0.0368 0.1033 0.105 Uiso 1 1 calc R . . . .
C37 C 0.3325(17) -0.1582(17) 0.0521(8) 0.073(5) Uani 1 1 d . . . . .
H37 H 0.3594 -0.2167 0.0256 0.088 Uiso 1 1 calc R . . . .
C38 C 0.2645(15) 0.0036(18) 0.1320(9) 0.080(6) Uani 1 1 d . . . . .
H38 H 0.2377 0.0618 0.1588 0.096 Uiso 1 1 calc R . . . .
C39 C 0.4091(16) -0.1419(13) 0.0875(8) 0.068(5) Uani 1 1 d . . . . .
H39 H 0.4854 -0.1873 0.0813 0.082 Uiso 1 1 calc R . . . .
C40 C 0.3736(15) -0.0653(14) 0.1277(7) 0.062(4) Uani 1 1 d . . . . .
C41 C 0.4516(16) -0.053(3) 0.1648(9) 0.115(10) Uani 1 1 d . . . . .
H41A H 0.4676 0.0032 0.1407 0.138 Uiso 1 1 calc R . . . .
H41B H 0.5213 -0.1170 0.1636 0.138 Uiso 1 1 calc R . . . .
C42 C 0.3991(19) -0.106(2) 0.2910(11) 0.112(9) Uani 1 1 d . . . . .
H42 H 0.4189 -0.1764 0.2858 0.134 Uiso 1 1 calc R . . . .
C43 C 0.356(3) -0.053(3) 0.3436(12) 0.137(11) Uani 1 1 d . . . . .
H43 H 0.3458 -0.0828 0.3880 0.165 Uiso 1 1 calc R . . . .
C44 C 0.3590(15) 0.0669(15) 0.2650(9) 0.069(5) Uani 1 1 d . . . . .
H44 H 0.3505 0.1290 0.2394 0.083 Uiso 1 1 calc R . . . .
C45 C 0.1959(17) 0.3254(18) 0.2822(12) 0.084(6) Uani 1 1 d . . . . .
C46 C 0.191(2) 0.4222(18) 0.2415(10) 0.105(8) Uani 1 1 d . . . . .
H46 H 0.1132 0.4759 0.2516 0.126 Uiso 1 1 calc R . . . .
C47 C 0.206(2) 0.415(2) 0.1663(9) 0.110(8) Uani 1 1 d . . . . .
H47A H 0.1925 0.4820 0.1433 0.166 Uiso 1 1 calc GR . . . .
H47B H 0.1539 0.3930 0.1532 0.166 Uiso 1 1 calc GR . . . .
H47C H 0.2810 0.3639 0.1524 0.166 Uiso 1 1 calc GR . . . .
C48 C 0.217(2) 0.5329(19) 0.3187(13) 0.102(8) Uani 1 1 d . . . . .
C49 C 0.3832(17) 0.4049(19) 0.2578(10) 0.077(5) Uani 1 1 d . . . . .
C50 C 0.3183(17) 0.534(2) 0.3408(10) 0.084(6) Uani 1 1 d . . . . .
C51 C 0.4112(18) 0.4604(17) 0.3058(13) 0.090(7) Uani 1 1 d . . . . .
C52 C 0.3219(19) 0.5881(19) 0.3885(12) 0.095(7) Uani 1 1 d . . . . .
H52 H 0.2579 0.6301 0.4165 0.114 Uiso 1 1 calc R . . . .
C53 C 0.5160(18) 0.4429(16) 0.3122(11) 0.085(6) Uani 1 1 d . . . . .
H53 H 0.5802 0.3925 0.2889 0.101 Uiso 1 1 calc R . . . .
C54 C 0.4193(18) 0.5807(16) 0.3951(9) 0.080(5) Uani 1 1 d . . . . .
C55 C 0.515(2) 0.5056(18) 0.3551(10) 0.093(7) Uani 1 1 d . . . . .
C56 C 0.462(2) 0.6350(17) 0.4341(11) 0.094(7) Uani 1 1 d . . . . .
C57 C 0.6114(16) 0.5189(16) 0.3754(10) 0.079(5) Uani 1 1 d . . . . .
C58 C 0.6330(18) 0.6458(19) 0.4425(9) 0.088(6) Uani 1 1 d . . . . .
H58 H 0.7058 0.6133 0.4146 0.106 Uiso 1 1 calc R . . . .
C59 C 0.6588(16) 0.6108(15) 0.5203(8) 0.073(6) Uani 1 1 d . U . . .
C60 C 0.596(3) 0.752(3) 0.4287(12) 0.140(11) Uani 1 1 d . . . . .
H60A H 0.6455 0.7729 0.4452 0.210 Uiso 1 1 calc R . . . .
H60B H 0.5938 0.7677 0.3791 0.210 Uiso 1 1 calc R . . . .
H60C H 0.5218 0.7884 0.4520 0.210 Uiso 1 1 calc R . . . .
C61 C 0.3285(14) 0.0690(15) 0.4975(9) 0.065(5) Uani 1 1 d . . . . .
C62 C 0.4014(15) 0.0021(14) 0.5488(9) 0.070(5) Uani 1 1 d . . . . .
H62 H 0.4662 -0.0495 0.5213 0.084 Uiso 1 1 calc R . . . .
C63 C 0.354(2) -0.063(2) 0.5959(10) 0.110(9) Uani 1 1 d . . . . .
H63A H 0.4110 -0.1342 0.6008 0.166 Uiso 1 1 calc GR . . . .
H63B H 0.2923 -0.0619 0.5757 0.166 Uiso 1 1 calc GR . . . .
H63C H 0.3278 -0.0343 0.6411 0.166 Uiso 1 1 calc GR . . . .
C64 C 0.5573(14) 0.0111(16) 0.5910(12) 0.078(5) Uani 1 1 d . . . . .
C65 C 0.3880(14) 0.1322(14) 0.6258(8) 0.066(5) Uani 1 1 d . . . . .
C66 C 0.5691(16) 0.0855(14) 0.6358(9) 0.070(5) Uani 1 1 d . . . . .
C67 C 0.4638(12) 0.1582(12) 0.6570(8) 0.054(4) Uani 1 1 d . . . . .
C68 C 0.6633(14) 0.0829(13) 0.6515(9) 0.064(4) Uani 1 1 d . . . . .
H68 H 0.7348 0.0363 0.6334 0.077 Uiso 1 1 calc R . . . .
C69 C 0.4495(13) 0.2295(13) 0.7045(8) 0.059(4) Uani 1 1 d . . . . .
H69 H 0.3787 0.2760 0.7235 0.071 Uiso 1 1 calc R . . . .
C70 C 0.6426(14) 0.1573(11) 0.6979(9) 0.062(4) Uani 1 1 d . . . . .
C71 C 0.5420(13) 0.2281(12) 0.7215(7) 0.053(4) Uani 1 1 d . . . . .
C72 C 0.7290(14) 0.1785(14) 0.7219(8) 0.063(4) Uani 1 1 d . . . . .
C73 C 0.5566(12) 0.2895(12) 0.7692(9) 0.060(4) Uani 1 1 d . . . . .
C74 C 0.7122(13) 0.3128(14) 0.7995(7) 0.063(4) Uani 1 1 d . . . . .
H74 H 0.6542 0.3581 0.8339 0.076 Uiso 1 1 calc R . . . .
C75 C 0.7389(13) 0.3860(12) 0.7441(9) 0.059(4) Uani 1 1 d . . . . .
C76 C 0.8071(19) 0.238(2) 0.8392(12) 0.111(8) Uani 1 1 d . . . . .
H76A H 0.7837 0.1927 0.8708 0.166 Uiso 1 1 calc GR . . . .
H76B H 0.8298 0.2760 0.8655 0.166 Uiso 1 1 calc GR . . . .
H76C H 0.8689 0.1957 0.8071 0.166 Uiso 1 1 calc GR . . . .
C77 C 0.9574(17) 0.3670(19) 0.6172(9) 0.086(7) Uani 1 1 d D . . . .
H77 H 0.9465 0.3176 0.6490 0.103 Uiso 1 1 calc R . . . .
C78 C 1.0537(15) 0.3544(16) 0.5791(10) 0.072(5) Uani 1 1 d . . . . .
H78 H 1.1227 0.2951 0.5806 0.086 Uiso 1 1 calc R . . . .
C79 C 0.9343(13) 0.4979(14) 0.5518(9) 0.062(4) Uani 1 1 d D . . . .
H79 H 0.8989 0.5628 0.5276 0.074 Uiso 1 1 calc R . . . .
C80 C 1.1073(17) 0.4631(18) 0.4849(11) 0.089(6) Uani 1 1 d . . . . .
H80A H 1.0653 0.5277 0.4578 0.106 Uiso 1 1 calc R . . . .
H80B H 1.1433 0.4062 0.4534 0.106 Uiso 1 1 calc R . . . .
C81 C 1.1956(17) 0.4735(16) 0.5207(10) 0.077(5) Uani 1 1 d . . . . .
C82 C 1.3013(16) 0.3931(16) 0.5265(9) 0.075(5) Uani 1 1 d . . . . .
H82 H 1.3246 0.3302 0.5055 0.089 Uiso 1 1 calc R . . . .
C83 C 1.1617(13) 0.5658(13) 0.5535(8) 0.066(4) Uani 1 1 d . . . . .
H83 H 1.0883 0.6185 0.5531 0.079 Uiso 1 1 calc R . . . .
C84 C 1.3757(15) 0.4076(14) 0.5655(8) 0.068(5) Uani 1 1 d . . . . .
H84 H 1.4464 0.3530 0.5722 0.082 Uiso 1 1 calc R . . . .
C85 C 1.2387(15) 0.5788(17) 0.5871(9) 0.076(5) Uani 1 1 d . . . . .
H85 H 1.2180 0.6425 0.6062 0.091 Uiso 1 1 calc R . . . .
C86 C 1.3416(11) 0.5009(11) 0.5922(7) 0.049(3) Uani 1 1 d . . . . .
C87 C 1.4253(13) 0.5110(13) 0.6292(8) 0.060(4) Uani 1 1 d . . . . .
H87A H 1.4590 0.4488 0.6603 0.072 Uiso 1 1 calc R . . . .
H87B H 1.4844 0.5130 0.5948 0.072 Uiso 1 1 calc R . . . .
C88 C 1.3677(18) 0.6989(13) 0.6443(9) 0.086(6) Uani 1 1 d . . . . .
H88 H 1.3897 0.7188 0.5994 0.103 Uiso 1 1 calc R . . . .
C89 C 1.3176(18) 0.7609(15) 0.6958(8) 0.084(6) Uani 1 1 d . . . . .
H89 H 1.3027 0.8310 0.6958 0.101 Uiso 1 1 calc R . . . .
C90 C 1.3305(12) 0.6111(13) 0.7327(6) 0.052(4) Uani 1 1 d . . . . .
H90 H 1.3257 0.5554 0.7606 0.062 Uiso 1 1 calc R . . . .
C91 C 0.6192(16) 0.7407(13) 0.6794(8) 0.068(5) Uani 1 1 d . . . . .
H91 H 0.6489 0.7653 0.6390 0.082 Uiso 1 1 calc R . . . .
C92 C 0.5537(19) 0.7976(15) 0.7364(9) 0.082(6) Uani 1 1 d . . . . .
H92 H 0.5212 0.8705 0.7376 0.099 Uiso 1 1 calc R . . . .
C93 C 0.5923(12) 0.6428(12) 0.7638(7) 0.053(4) Uani 1 1 d . . . . .
H93 H 0.6001 0.5817 0.7906 0.063 Uiso 1 1 calc R . . . .
C94 C 0.5112(13) 0.7497(12) 0.8606(7) 0.055(4) Uani 1 1 d . . . . .
H94A H 0.4932 0.6940 0.8824 0.067 Uiso 1 1 calc R . . . .
H94B H 0.4443 0.8161 0.8663 0.067 Uiso 1 1 calc R . . . .
C95 C 0.6054(13) 0.7505(14) 0.8974(9) 0.064(4) Uani 1 1 d . . . . .
C96 C 0.7109(16) 0.6733(15) 0.8867(9) 0.070(5) Uani 1 1 d . . . . .
H96 H 0.7278 0.6205 0.8569 0.084 Uiso 1 1 calc R . . . .
C97 C 0.5747(13) 0.8326(15) 0.9417(8) 0.059(4) Uani 1 1 d . . . . .
H97 H 0.5029 0.8882 0.9461 0.071 Uiso 1 1 calc R . . . .
C98 C 0.7932(13) 0.6740(13) 0.9209(9) 0.060(4) Uani 1 1 d . . . . .
H98 H 0.8675 0.6238 0.9131 0.072 Uiso 1 1 calc R . . . .
C99 C 0.6564(13) 0.8247(14) 0.9771(8) 0.063(4) Uani 1 1 d . . . . .
H99 H 0.6386 0.8730 1.0106 0.075 Uiso 1 1 calc R . . . .
C100 C 0.7627(15) 0.7506(17) 0.9666(8) 0.074(5) Uani 1 1 d . . . . .
C101 C 0.8574(15) 0.7436(17) 1.0039(9) 0.074(5) Uani 1 1 d . . . . .
H10A H 0.8274 0.7790 1.0473 0.089 Uiso 1 1 calc R . . . .
H10B H 0.9077 0.6705 1.0151 0.089 Uiso 1 1 calc R . . . .
C102 C 0.8827(15) 0.8949(17) 0.9351(13) 0.094(7) Uani 1 1 d D . . . .
H102 H 0.8130 0.9503 0.9472 0.113 Uiso 1 1 calc R . . . .
C103 C 0.9671(12) 0.8995(16) 0.8917(13) 0.096(7) Uani 1 1 d D U . . .
H103 H 0.9656 0.9603 0.8674 0.115 Uiso 1 1 calc R . . . .
C104 C 1.0250(11) 0.7400(13) 0.9306(7) 0.051(4) Uani 1 1 d D . . . .
H104 H 1.0687 0.6688 0.9412 0.062 Uiso 1 1 calc R . . . .
C105 C 1.1593(16) 0.9631(15) 0.8071(10) 0.068(5) Uani 1 1 d . . . . .
C106 C 1.1212(13) 1.0725(12) 0.8084(9) 0.066(4) Uani 1 1 d . . . . .
H106 H 1.0535 1.0969 0.8416 0.079 Uiso 1 1 calc R . . . .
C107 C 1.0854(17) 1.1445(17) 0.7396(10) 0.086(6) Uani 1 1 d . . . . .
H10C H 1.0533 1.2170 0.7501 0.128 Uiso 1 1 calc GR . . . .
H10D H 1.0310 1.1320 0.7206 0.128 Uiso 1 1 calc GR . . . .
H10E H 1.1499 1.1285 0.7059 0.128 Uiso 1 1 calc GR . . . .
C108 C 1.3082(15) 1.0654(14) 0.8115(11) 0.074(5) Uani 1 1 d . . . . .
C109 C 1.1846(14) 1.1142(14) 0.9078(12) 0.080(6) Uani 1 1 d . . . . .
C110 C 1.3633(13) 1.0828(14) 0.8625(9) 0.062(4) Uani 1 1 d . . . . .
C111 C 1.2922(15) 1.1110(14) 0.9206(9) 0.067(4) Uani 1 1 d . . . . .
C112 C 1.4724(18) 1.0721(17) 0.8586(12) 0.088(6) Uani 1 1 d . . . . .
H112 H 1.5259 1.0452 0.8206 0.106 Uiso 1 1 calc R . . . .
C113 C 1.3160(16) 1.1420(14) 0.9768(11) 0.075(5) Uani 1 1 d . . . . .
H113 H 1.2649 1.1660 1.0163 0.090 Uiso 1 1 calc R . . . .
C114 C 1.4926(15) 1.1050(14) 0.9162(9) 0.071(5) Uani 1 1 d . . . . .
C115 C 1.4189(17) 1.1356(14) 0.9712(10) 0.077(5) Uani 1 1 d . . . . .
C116 C 1.5941(16) 1.1057(15) 0.9240(14) 0.088(6) Uani 1 1 d . . . . .
C117 C 1.481(2) 1.1582(16) 1.0216(14) 0.100(7) Uani 1 1 d . . . . .
C118 C 1.6629(18) 1.1536(15) 1.0226(13) 0.096(7) Uani 1 1 d . . . . .
H118 H 1.7287 1.1366 0.9881 0.115 Uiso 1 1 calc R . . . .
C119 C 1.6993(18) 1.0707(15) 1.0820(9) 0.077(5) Uani 1 1 d . . . . .
C120 C 1.6234(19) 1.2642(18) 1.0387(16) 0.115(10) Uani 1 1 d . . . . .
H12A H 1.6019 1.3090 0.9968 0.173 Uiso 1 1 calc GR . . . .
H12B H 1.6825 1.2713 1.0560 0.173 Uiso 1 1 calc GR . . . .
H12C H 1.5600 1.2840 1.0735 0.173 Uiso 1 1 calc GR . . . .
O33 O 1.224(2) 1.3164(18) 0.8170(11) 0.165(9) Uani 1 1 d . . . . .
N25 N 1.1144(19) 1.4747(17) 0.7676(11) 0.112(6) Uani 1 1 d . . . . .
C121 C 1.192(2) 1.4041(16) 0.8155(14) 0.109(8) Uani 1 1 d . U . . .
H121 H 1.2166 1.4320 0.8465 0.131 Uiso 1 1 calc R . . . .
C122 C 1.057(4) 1.453(5) 0.7254(17) 0.25(2) Uani 1 1 d . U . . .
H12D H 1.0899 1.3779 0.7217 0.372 Uiso 1 1 calc R . . . .
H12E H 0.9803 1.4777 0.7449 0.372 Uiso 1 1 calc R . . . .
H12F H 1.0603 1.4864 0.6797 0.372 Uiso 1 1 calc R . . . .
C123 C 1.066(2) 1.582(2) 0.7726(13) 0.137(10) Uani 1 1 d . . . . .
H12G H 1.1066 1.5987 0.8024 0.205 Uiso 1 1 calc R . . . .
H12H H 1.0696 1.6160 0.7268 0.205 Uiso 1 1 calc R . . . .
H12I H 0.9896 1.6072 0.7920 0.205 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
Co1 O7 1.997(11) . ?
Co1 O31 2.059(11) 1_344 ?
Co1 N3 2.027(16) . ?
Co1 N7 2.018(14) . ?
Co2 O9 2.024(12) . ?
Co2 O17 2.104(10) . ?
Co2 O18 2.332(13) . ?
Co2 N6 2.023(16) . ?
Co2 N10 1.993(17) . ?
Co3 O15 2.047(12) . ?
Co3 O16 2.377(12) . ?
Co3 O23 2.009(11) . ?
Co3 N15 2.035(13) . ?
Co3 N19 2.037(12) . ?
Co4 O1 2.068(11) 1_766 ?
Co4 O2 2.408(11) 1_766 ?
Co4 O25 2.034(13) . ?
Co4 N18 2.029(14) . ?
Co4 N22 2.014(14) . ?
O1 Co4 2.068(11) 1_344 ?
O1 C1 1.247(17) . ?
O2 Co4 2.408(11) 1_344 ?
O2 C1 1.173(17) . ?
O4 C5 1.248(19) . ?
O3 C4 1.18(2) . ?
O6 C13 1.184(19) . ?
O5 C12 1.263(19) . ?
O7 C15 1.32(2) . ?
O8 C15 1.20(2) . ?
O9 C45 1.35(3) . ?
O10 C45 1.24(3) . ?
O11 C48 1.18(3) . ?
O12 C49 1.12(2) . ?
O13 C56 1.33(3) . ?
O14 C57 1.22(2) . ?
O15 C59 1.24(2) . ?
O16 C59 1.22(3) . ?
O17 C61 1.33(2) . ?
O18 C61 1.25(2) . ?
O19 C64 1.15(2) . ?
O20 C65 1.239(19) . ?
O21 C72 1.22(2) . ?
O22 C73 1.255(18) . ?
O23 C75 1.29(2) . ?
O24 C75 1.27(2) . ?
O25 C105 1.17(2) . ?
O26 C105 1.35(2) . ?
O28 C109 1.19(2) . ?
O27 C108 1.23(2) . ?
O30 C117 1.29(3) . ?
O29 C116 1.20(2) . ?
O31 Co1 2.059(11) 1_766 ?
O31 C119 1.26(2) . ?
O32 C119 1.29(2) . ?
N1 C2 1.53(2) . ?
N1 C4 1.41(3) . ?
N1 C5 1.32(2) . ?
N2 C12 1.37(2) . ?
N2 C13 1.47(2) . ?
N2 C14 1.42(2) . ?
N3 C17 1.45(3) . ?
N3 C19 1.26(3) . ?
N4 C18 1.30(3) . ?
N4 C19 1.43(2) . ?
N4 C20 1.41(3) . ?
N5 C27 1.45(2) . ?
N5 C28 1.39(2) . ?
N5 C30 1.33(2) . ?
N6 C29 1.39(2) . ?
N6 C30 1.31(2) . ?
N7 C31 1.42(2) . ?
N7 C33 1.28(2) . ?
N8 C32 1.30(3) . ?
N8 C33 1.31(2) . ?
N8 C34 1.47(3) . ?
N9 C41 1.54(2) . ?
N9 C42 1.48(3) . ?
N9 C44 1.34(2) . ?
N10 C43 1.51(3) . ?
N10 C44 1.31(2) . ?
N11 C46 1.46(3) . ?
N11 C48 1.43(3) . ?
N11 C49 1.52(3) . ?
N12 C56 1.31(3) . ?
N12 C57 1.44(3) . ?
N12 C58 1.45(3) . ?
N13 C62 1.48(2) . ?
N13 C64 1.34(2) . ?
N13 C65 1.36(2) . ?
N14 C72 1.47(2) . ?
N14 C73 1.34(2) . ?
N14 C74 1.44(2) . ?
N15 C77 1.37(3) . ?
N15 C79 1.32(2) . ?
N16 C78 1.35(3) . ?
N16 C79 1.23(2) . ?
N16 C80 1.48(2) . ?
N17 C87 1.41(2) . ?
N17 C88 1.41(2) . ?
N17 C90 1.361(17) . ?
N18 C89 1.480(19) . ?
N18 C90 1.24(2) . ?
N19 C91 1.33(2) . ?
N19 C93 1.390(17) . ?
N20 C92 1.32(2) . ?
N20 C93 1.30(2) . ?
N20 C94 1.464(18) . ?
N21 C101 1.52(2) . ?
N21 C102 1.36(3) . ?
N21 C104 1.353(19) . ?
N22 C103 1.45(2) . ?
N22 C104 1.31(2) . ?
N23 C106 1.47(2) . ?
N23 C108 1.40(2) . ?
N23 C109 1.39(3) . ?
N24 C116 1.40(3) . ?
N24 C117 1.35(3) . ?
N24 C118 1.48(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.67(3) . ?
C4 C6 1.49(3) . ?
C5 C7 1.47(2) . ?
C6 C7 1.44(2) . ?
C6 C8 1.38(3) . ?
C7 C9 1.37(2) . ?
C8 C10 1.35(2) . ?
C9 C11 1.34(3) . ?
C10 C11 1.44(2) . ?
C10 C12 1.46(2) . ?
C11 C13 1.44(3) . ?
C14 C15 1.50(3) . ?
C14 C16 1.53(3) . ?
C17 C18 1.32(3) . ?
C20 C21 1.59(3) . ?
C21 C22 1.58(4) . ?
C21 C23 1.40(4) . ?
C22 C24 1.36(3) . ?
C23 C25 1.30(3) . ?
C24 C26 1.45(4) . ?
C25 C26 1.33(3) . ?
C26 C27 1.47(3) . ?
C28 C29 1.36(2) . ?
C31 C32 1.30(3) . ?
C34 C35 1.46(3) . ?
C35 C36 1.38(3) . ?
C35 C37 1.36(3) . ?
C36 C38 1.36(3) . ?
C37 C39 1.47(3) . ?
C38 C40 1.37(3) . ?
C39 C40 1.31(2) . ?
C40 C41 1.47(2) . ?
C42 C43 1.27(4) . ?
C45 C46 1.52(3) . ?
C46 C47 1.48(3) . ?
C48 C50 1.53(3) . ?
C49 C51 1.51(3) . ?
C50 C51 1.39(3) . ?
C50 C52 1.33(3) . ?
C51 C53 1.37(3) . ?
C52 C54 1.32(3) . ?
C53 C55 1.32(3) . ?
C54 C55 1.47(3) . ?
C54 C56 1.51(3) . ?
C55 C57 1.53(3) . ?
C58 C59 1.59(2) . ?
C58 C60 1.39(4) . ?
C61 C62 1.46(3) . ?
C62 C63 1.54(2) . ?
C64 C66 1.56(3) . ?
C65 C67 1.49(2) . ?
C66 C67 1.39(2) . ?
C66 C68 1.36(2) . ?
C67 C69 1.41(2) . ?
C68 C70 1.41(2) . ?
C69 C71 1.36(2) . ?
C70 C71 1.35(2) . ?
C70 C72 1.51(2) . ?
C71 C73 1.47(2) . ?
C74 C75 1.56(2) . ?
C74 C76 1.52(3) . ?
C77 C78 1.37(3) . ?
C80 C81 1.57(3) . ?
C81 C82 1.40(3) . ?
C81 C83 1.42(2) . ?
C82 C84 1.47(3) . ?
C83 C85 1.42(2) . ?
C84 C86 1.37(2) . ?
C85 C86 1.36(2) . ?
C86 C87 1.52(2) . ?
C88 C89 1.33(2) . ?
C91 C92 1.42(2) . ?
C94 C95 1.58(2) . ?
C95 C96 1.38(3) . ?
C95 C97 1.44(2) . ?
C96 C98 1.41(2) . ?
C97 C99 1.36(2) . ?
C98 C100 1.40(3) . ?
C99 C100 1.37(3) . ?
C100 C101 1.55(3) . ?
C102 C103 1.36(3) . ?
C105 C106 1.44(2) . ?
C106 C107 1.60(2) . ?
C108 C110 1.46(3) . ?
C109 C111 1.52(3) . ?
C110 C111 1.36(2) . ?
C110 C112 1.43(3) . ?
C111 C113 1.38(3) . ?
C112 C114 1.40(3) . ?
C113 C115 1.37(3) . ?
C114 C115 1.34(3) . ?
C114 C116 1.43(3) . ?
C115 C117 1.55(3) . ?
C118 C119 1.54(3) . ?
C118 C120 1.51(3) . ?
O33 C121 1.15(3) . ?
N25 C121 1.47(3) . ?
N25 C122 1.38(4) . ?
N25 C123 1.41(3) . ?

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
O7 Co1 O31 97.0(5) . 1_344 ?
O7 Co1 N3 103.9(6) . . ?
O7 Co1 N7 107.3(5) . . ?
N3 Co1 O31 110.8(7) . 1_344 ?
N7 Co1 O31 101.5(6) . 1_344 ?
N7 Co1 N3 131.3(7) . . ?
O9 Co2 O17 100.3(5) . . ?
O9 Co2 O18 161.2(6) . . ?
O17 Co2 O18 61.0(5) . . ?
N6 Co2 O9 104.9(6) . . ?
N6 Co2 O17 112.6(5) . . ?
N6 Co2 O18 83.2(6) . . ?
N10 Co2 O9 104.1(6) . . ?
N10 Co2 O17 106.7(6) . . ?
N10 Co2 O18 84.0(6) . . ?
N10 Co2 N6 125.1(7) . . ?
O15 Co3 O16 58.2(5) . . ?
O23 Co3 O15 100.1(5) . . ?
O23 Co3 O16 157.9(5) . . ?
O23 Co3 N15 107.2(5) . . ?
O23 Co3 N19 103.7(5) . . ?
N15 Co3 O15 102.6(5) . . ?
N15 Co3 O16 84.0(4) . . ?
N15 Co3 N19 126.8(6) . . ?
N19 Co3 O15 113.4(5) . . ?
N19 Co3 O16 83.2(5) . . ?
O1 Co4 O2 57.1(4) 1_766 1_766 ?
O25 Co4 O1 101.1(5) . 1_766 ?
O25 Co4 O2 158.2(5) . 1_766 ?
N18 Co4 O1 103.8(5) . 1_766 ?
N18 Co4 O2 81.6(5) . 1_766 ?
N18 Co4 O25 107.5(5) . . ?
N22 Co4 O1 107.7(5) . 1_766 ?
N22 Co4 O2 84.7(5) . 1_766 ?
N22 Co4 O25 102.5(5) . . ?
N22 Co4 N18 130.6(6) . . ?
C1 O1 Co4 95.2(9) . 1_344 ?
C1 O2 Co4 81.1(9) . 1_344 ?
C15 O7 Co1 102.1(11) . . ?
C45 O9 Co2 111.1(13) . . ?
C59 O15 Co3 96.2(13) . . ?
C59 O16 Co3 81.6(10) . . ?
C61 O17 Co2 92.3(9) . . ?
C61 O18 Co2 84.4(11) . . ?
C75 O23 Co3 108.7(10) . . ?
C105 O25 Co4 112.2(13) . . ?
C119 O31 Co1 97.7(10) . 1_766 ?
C4 N1 C2 123.6(15) . . ?
C5 N1 C2 122.0(13) . . ?
C5 N1 C4 114.0(16) . . ?
C12 N2 C13 105.7(13) . . ?
C12 N2 C14 125.0(14) . . ?
C14 N2 C13 128.1(13) . . ?
C17 N3 Co1 124.0(16) . . ?
C19 N3 Co1 132.4(17) . . ?
C19 N3 C17 102.9(18) . . ?
C18 N4 C19 110(2) . . ?
C18 N4 C20 123(2) . . ?
C20 N4 C19 127(2) . . ?
C28 N5 C27 121.6(15) . . ?
C30 N5 C27 129.6(16) . . ?
C30 N5 C28 108.7(15) . . ?
C29 N6 Co2 125.9(13) . . ?
C30 N6 Co2 129.0(13) . . ?
C30 N6 C29 104.8(15) . . ?
C31 N7 Co1 128.4(13) . . ?
C33 N7 Co1 131.5(13) . . ?
C33 N7 C31 99.5(14) . . ?
C32 N8 C33 104.3(18) . . ?
C32 N8 C34 128.9(19) . . ?
C33 N8 C34 126(2) . . ?
C42 N9 C41 120(2) . . ?
C44 N9 C41 127(2) . . ?
C44 N9 C42 111.8(16) . . ?
C43 N10 Co2 129.6(15) . . ?
C44 N10 Co2 127.3(14) . . ?
C44 N10 C43 103.0(17) . . ?
C46 N11 C49 122.2(19) . . ?
C48 N11 C46 121.9(19) . . ?
C48 N11 C49 112.1(19) . . ?
C56 N12 C57 109(2) . . ?
C56 N12 C58 126(2) . . ?
C57 N12 C58 124.1(17) . . ?
C64 N13 C62 122.8(18) . . ?
C64 N13 C65 113.1(16) . . ?
C65 N13 C62 124.1(15) . . ?
C73 N14 C72 110.4(13) . . ?
C73 N14 C74 127.1(13) . . ?
C74 N14 C72 121.8(13) . . ?
C77 N15 Co3 124.8(10) . . ?
C79 N15 Co3 131.8(12) . . ?
C79 N15 C77 102.6(14) . . ?
C78 N16 C80 128.4(18) . . ?
C79 N16 C78 105.8(16) . . ?
C79 N16 C80 125(2) . . ?
C87 N17 C88 127.5(12) . . ?
C90 N17 C87 128.3(13) . . ?
C90 N17 C88 103.5(13) . . ?
C89 N18 Co4 120.2(11) . . ?
C90 N18 Co4 134.7(10) . . ?
C90 N18 C89 104.8(13) . . ?
C91 N19 Co3 125.7(10) . . ?
C91 N19 C93 105.3(12) . . ?
C93 N19 Co3 127.6(11) . . ?
C92 N20 C94 130.4(14) . . ?
C93 N20 C92 106.5(12) . . ?
C93 N20 C94 122.1(12) . . ?
C102 N21 C101 128.0(16) . . ?
C104 N21 C101 122.4(16) . . ?
C104 N21 C102 109.6(15) . . ?
C103 N22 Co4 126.8(12) . . ?
C104 N22 Co4 128.6(11) . . ?
C104 N22 C103 103.5(14) . . ?
C108 N23 C106 125.1(15) . . ?
C109 N23 C106 122.8(14) . . ?
C109 N23 C108 111.5(16) . . ?
C116 N24 C118 127.2(19) . . ?
C117 N24 C116 110.7(19) . . ?
C117 N24 C118 122(2) . . ?
O1 C1 Co4 55.1(8) . 1_344 ?
O1 C1 C2 116.9(14) . . ?
O2 C1 Co4 71.4(9) . 1_344 ?
O2 C1 O1 126.4(15) . . ?
O2 C1 C2 115.6(13) . . ?
C2 C1 Co4 162.5(11) . 1_344 ?
N1 C2 C3 110.4(13) . . ?
C1 C2 N1 111.0(12) . . ?
C1 C2 C3 106.6(13) . . ?
O3 C4 N1 127(2) . . ?
O3 C4 C6 129(2) . . ?
N1 C4 C6 103.8(15) . . ?
O4 C5 N1 127.8(16) . . ?
O4 C5 C7 123.5(16) . . ?
N1 C5 C7 108.8(14) . . ?
C7 C6 C4 107.7(16) . . ?
C8 C6 C4 129.8(15) . . ?
C8 C6 C7 122.4(16) . . ?
C6 C7 C5 105.6(15) . . ?
C9 C7 C5 134.0(14) . . ?
C9 C7 C6 120.4(15) . . ?
C10 C8 C6 114.7(14) . . ?
C11 C9 C7 117.3(14) . . ?
C8 C10 C11 123.6(16) . . ?
C8 C10 C12 131.2(15) . . ?
C11 C10 C12 105.2(15) . . ?
C9 C11 C10 121.1(16) . . ?
C9 C11 C13 130.2(14) . . ?
C13 C11 C10 107.9(17) . . ?
O5 C12 N2 120.7(17) . . ?
O5 C12 C10 127.4(17) . . ?
N2 C12 C10 111.9(14) . . ?
O6 C13 N2 119.2(17) . . ?
O6 C13 C11 132.0(18) . . ?
C11 C13 N2 108.6(13) . . ?
N2 C14 C15 117.2(15) . . ?
N2 C14 C16 106.1(18) . . ?
C15 C14 C16 112.6(18) . . ?
O7 C15 C14 114.7(17) . . ?
O8 C15 O7 120(2) . . ?
O8 C15 C14 125(2) . . ?
C18 C17 N3 112(2) . . ?
N4 C18 C17 104(2) . . ?
N3 C19 N4 110(2) . . ?
N4 C20 C21 109(2) . . ?
C22 C21 C20 129(3) . . ?
C23 C21 C20 112(3) . . ?
C23 C21 C22 119(2) . . ?
C24 C22 C21 120(2) . . ?
C25 C23 C21 114(3) . . ?
C22 C24 C26 117(3) . . ?
C23 C25 C26 133(3) . . ?
C24 C26 C27 117(2) . . ?
C25 C26 C24 118(2) . . ?
C25 C26 C27 125(2) . . ?
N5 C27 C26 114.5(14) . . ?
C29 C28 N5 103.9(17) . . ?
C28 C29 N6 110.5(18) . . ?
N6 C30 N5 111.8(17) . . ?
C32 C31 N7 109.2(19) . . ?
C31 C32 N8 110(2) . . ?
N7 C33 N8 116.7(18) . . ?
C35 C34 N8 113.5(16) . . ?
C36 C35 C34 121.4(19) . . ?
C37 C35 C34 125.1(18) . . ?
C37 C35 C36 113.6(18) . . ?
C38 C36 C35 125.7(18) . . ?
C35 C37 C39 121.4(18) . . ?
C36 C38 C40 119.7(19) . . ?
C40 C39 C37 120.8(18) . . ?
C38 C40 C41 121.4(18) . . ?
C39 C40 C38 118.7(18) . . ?
C39 C40 C41 119.9(19) . . ?
C40 C41 N9 113.5(13) . . ?
C43 C42 N9 100(2) . . ?
C42 C43 N10 115(2) . . ?
N10 C44 N9 109.9(18) . . ?
O9 C45 C46 115(2) . . ?
O10 C45 O9 125(2) . . ?
O10 C45 C46 120(2) . . ?
N11 C46 C45 113.2(18) . . ?
N11 C46 C47 113.7(19) . . ?
C47 C46 C45 114(2) . . ?
O11 C48 N11 122(3) . . ?
O11 C48 C50 133(3) . . ?
N11 C48 C50 105(2) . . ?
O12 C49 N11 130(2) . . ?
O12 C49 C51 129(2) . . ?
C51 C49 N11 101.3(19) . . ?
C51 C50 C48 109(2) . . ?
C52 C50 C48 128(2) . . ?
C52 C50 C51 123(2) . . ?
C50 C51 C49 112.2(19) . . ?
C53 C51 C49 124(2) . . ?
C53 C51 C50 124(2) . . ?
C54 C52 C50 116(2) . . ?
C55 C53 C51 111(2) . . ?
C52 C54 C55 118(2) . . ?
C52 C54 C56 136(2) . . ?
C55 C54 C56 106(2) . . ?
C53 C55 C54 127(2) . . ?
C53 C55 C57 130(2) . . ?
C54 C55 C57 103.5(19) . . ?
O13 C56 C54 121(2) . . ?
N12 C56 O13 126(2) . . ?
N12 C56 C54 112(2) . . ?
O14 C57 N12 121.6(19) . . ?
O14 C57 C55 129(2) . . ?
N12 C57 C55 108.8(17) . . ?
N12 C58 C59 111.2(17) . . ?
C60 C58 N12 117(2) . . ?
C60 C58 C59 112(2) . . ?
O15 C59 Co3 54.3(8) . . ?
O15 C59 C58 119(2) . . ?
O16 C59 Co3 69.7(9) . . ?
O16 C59 O15 124.0(15) . . ?
O16 C59 C58 116.9(19) . . ?
C58 C59 Co3 169.5(15) . . ?
O17 C61 C62 117.9(14) . . ?
O18 C61 O17 122.0(17) . . ?
O18 C61 C62 119.7(17) . . ?
N13 C62 C63 112.1(14) . . ?
C61 C62 N13 117.2(15) . . ?
C61 C62 C63 112.9(15) . . ?
O19 C64 N13 126(2) . . ?
O19 C64 C66 128.5(16) . . ?
N13 C64 C66 105.0(17) . . ?
O20 C65 N13 128.6(18) . . ?
O20 C65 C67 122.4(16) . . ?
N13 C65 C67 108.8(14) . . ?
C67 C66 C64 107.2(16) . . ?
C68 C66 C64 127.9(16) . . ?
C68 C66 C67 124.9(16) . . ?
C66 C67 C65 105.8(14) . . ?
C66 C67 C69 119.3(14) . . ?
C69 C67 C65 134.6(14) . . ?
C66 C68 C70 112.2(16) . . ?
C71 C69 C67 116.7(14) . . ?
C68 C70 C72 125.1(15) . . ?
C71 C70 C68 125.1(16) . . ?
C71 C70 C72 109.4(14) . . ?
C69 C71 C73 130.6(15) . . ?
C70 C71 C69 121.4(15) . . ?
C70 C71 C73 107.8(14) . . ?
O21 C72 N14 125.7(15) . . ?
O21 C72 C70 131.8(16) . . ?
N14 C72 C70 102.6(13) . . ?
O22 C73 N14 123.3(16) . . ?
O22 C73 C71 127.1(15) . . ?
N14 C73 C71 109.3(13) . . ?
N14 C74 C75 109.4(12) . . ?
N14 C74 C76 112.1(17) . . ?
C76 C74 C75 115.4(15) . . ?
O23 C75 C74 117.4(14) . . ?
O24 C75 O23 126.1(15) . . ?
O24 C75 C74 116.5(15) . . ?
N15 C77 C78 106.8(17) . . ?
N16 C78 C77 107.5(17) . . ?
N16 C79 N15 117.1(19) . . ?
N16 C80 C81 107.9(16) . . ?
C82 C81 C80 122.9(17) . . ?
C82 C81 C83 119.8(18) . . ?
C83 C81 C80 117.1(17) . . ?
C81 C82 C84 118.8(17) . . ?
C81 C83 C85 119.3(17) . . ?
C86 C84 C82 119.1(16) . . ?
C86 C85 C83 120.7(18) . . ?
C84 C86 C87 115.8(14) . . ?
C85 C86 C84 122.0(16) . . ?
C85 C86 C87 122.2(14) . . ?
N17 C87 C86 114.8(14) . . ?
C89 C88 N17 108.5(14) . . ?
C88 C89 N18 106.6(15) . . ?
N18 C90 N17 116.3(13) . . ?
N19 C91 C92 105.3(14) . . ?
N20 C92 C91 109.5(16) . . ?
N20 C93 N19 111.9(13) . . ?
N20 C94 C95 111.0(13) . . ?
C96 C95 C94 119.5(15) . . ?
C96 C95 C97 123.3(16) . . ?
C97 C95 C94 117.2(14) . . ?
C95 C96 C98 118.7(16) . . ?
C99 C97 C95 115.1(15) . . ?
C100 C98 C96 118.1(16) . . ?
C97 C99 C100 123.1(16) . . ?
C98 C100 C101 114.8(17) . . ?
C99 C100 C98 121.4(17) . . ?
C99 C100 C101 123.8(18) . . ?
N21 C101 C100 109.0(14) . . ?
N21 C102 C103 105.2(17) . . ?
C102 C103 N22 109.8(19) . . ?
N22 C104 N21 111.8(15) . . ?
O25 C105 O26 119.6(17) . . ?
O25 C105 C106 126.9(19) . . ?
O26 C105 C106 113.2(17) . . ?
N23 C106 C107 112.6(15) . . ?
C105 C106 N23 107.5(14) . . ?
C105 C106 C107 119.6(17) . . ?
O27 C108 N23 124.6(19) . . ?
O27 C108 C110 127.7(17) . . ?
N23 C108 C110 107.4(16) . . ?
O28 C109 N23 126.8(18) . . ?
O28 C109 C111 129(2) . . ?
N23 C109 C111 104.3(16) . . ?
C111 C110 C108 108.0(15) . . ?
C111 C110 C112 122.0(18) . . ?
C112 C110 C108 130.0(17) . . ?
C110 C111 C109 108.6(16) . . ?
C110 C111 C113 122.4(17) . . ?
C113 C111 C109 128.6(18) . . ?
C114 C112 C110 113.3(19) . . ?
C115 C113 C111 115(2) . . ?
C112 C114 C116 124(2) . . ?
C115 C114 C112 122.4(19) . . ?
C115 C114 C116 113(2) . . ?
C113 C115 C117 132(2) . . ?
C114 C115 C113 125(2) . . ?
C114 C115 C117 103.1(18) . . ?
O29 C116 N24 119.3(19) . . ?
O29 C116 C114 135(3) . . ?
N24 C116 C114 105.7(19) . . ?
O30 C117 N24 130(3) . . ?
O30 C117 C115 122(2) . . ?
N24 C117 C115 107(2) . . ?
N24 C118 C119 107.5(15) . . ?
N24 C118 C120 111.9(15) . . ?
C120 C118 C119 118(2) . . ?
O31 C119 O32 122.1(17) . . ?
O31 C119 C118 121.8(16) . . ?
O32 C119 C118 116.1(18) . . ?
C122 N25 C121 128(3) . . ?
C122 N25 C123 109(3) . . ?
C123 N25 C121 121(2) . . ?
O33 C121 N25 122(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT058_1                   
;
PROBLEM: Maximum Transmission Factor Missing ............ ? 
RESPONSE: Value not provided by XDS.
;
_vrf_PLAT059_1                   
;
PROBLEM: Minimum Transmission Factor Missing ............ ? 
RESPONSE: Value not provided by XDS.
;
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Best quality data that could be obtained.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.125 Report
RESPONSE: Best quality data that could be obtained.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Best quality data that could be obtained.
;
####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc297x8r
_database_code_depnum_ccdc_archive 'CCDC 2122764'
loop_
_audit_author_name
_audit_author_address
'Winnie Cao'
;Monash University
Australia
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 Cl2 Co2 N10 O8, 3(C3 H7 N O)'
_chemical_formula_sum            'C53 H60 Cl2 Co2 N13 O11.50'
_chemical_formula_weight         1251.90
_chemical_absolute_configuration syn
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.344(3)
_cell_length_b                   18.543(4)
_cell_length_c                   20.358(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5792(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    183991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      1.485
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  'not provided by XDS'
_exptl_absorpt_correction_T_min  'not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2071
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            183909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.247
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71088
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11191
_reflns_number_total             13298
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.409
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 Flack x determined using 4082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1157
_refine_ls_restrained_S_all      1.089
_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)+(0.1210P)²+65.9711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-O9
 1.2 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C2(H2), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C34(H34A,H34B), C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
 C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
 C48(H48), C51(H51)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
;
_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
Co1 Co 0.46325(12) 0.57561(10) 0.28032(8) 0.0279(4) Uani 1 1 d . . . . .
Co2 Co 0.53184(12) 0.46246(9) -0.20787(8) 0.0284(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4630(2) 0.46899(18) 0.33720(16) 0.0360(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5033(2) 0.3826(2) -0.2905(2) 0.0402(8) Uani 1 1 d . . . . .
O1 O 0.5519(6) 0.5590(5) 0.7494(5) 0.033(2) Uani 1 1 d . . . . .
O2 O 0.5743(6) 0.5663(5) 0.8559(5) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.4288(7) 0.6912(6) 0.7401(5) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.7175(7) 0.7069(7) 0.6842(5) 0.043(3) Uani 1 1 d . . . . .
O5 O 0.3270(6) 0.7648(6) 0.4636(5) 0.034(2) Uani 1 1 d . . . . .
O6 O 0.6146(6) 0.7664(6) 0.4038(5) 0.035(2) Uani 1 1 d . . . . .
O7 O 0.4662(6) 0.6560(5) 0.3427(4) 0.0291(18) Uani 1 1 d . . . . .
O8 O 0.4572(6) 0.7172(5) 0.2494(4) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.5785(7) 0.7001(6) 0.7293(6) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.4654(7) 0.7733(6) 0.4181(5) 0.028(2) Uani 1 1 d . . . . .
N7 N 0.5710(6) 0.5707(6) 0.2245(5) 0.028(2) Uani 1 1 d . . . . .
N8 N 0.6955(8) 0.5357(8) 0.1842(6) 0.035(3) Uani 1 1 d . . . . .
N9 N 0.7759(7) 0.4120(7) -0.1345(5) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.6472(7) 0.4201(7) -0.1784(6) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.3452(8) 0.5697(7) 0.2374(6) 0.035(3) Uani 1 1 d . . . . .
N4 N 0.2224(8) 0.5213(7) 0.2023(6) 0.034(3) Uani 1 1 d . . . . .
N5 N 0.2908(8) 0.4431(7) -0.1133(6) 0.032(3) Uani 1 1 d . . . . .
N6 N 0.4172(7) 0.4704(6) -0.1586(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5749(9) 0.5944(8) 0.8000(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.6061(10) 0.6717(8) 0.7935(7) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.6713 0.6709 0.7939 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5761(13) 0.7207(9) 0.8504(8) 0.046(4) Uani 1 1 d . . . . .
H3A H 0.6126 0.7641 0.8516 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.5816 0.6946 0.8920 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.5152 0.7346 0.8436 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.4924(8) 0.7023(8) 0.7072(6) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.6400(8) 0.7099(7) 0.6785(7) 0.029(3) Uani 1 1 d . . . . .
C6 C 0.4973(8) 0.7211(7) 0.6363(6) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.5849(10) 0.7233(8) 0.6169(7) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.4312(9) 0.7330(7) 0.5911(6) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.3712 0.7313 0.6026 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6150(8) 0.7363(8) 0.5554(7) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.6751 0.7374 0.5441 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4597(8) 0.7474(7) 0.5280(6) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.5468(8) 0.7478(7) 0.5103(6) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.4057(8) 0.7626(7) 0.4693(7) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.5518(8) 0.7640(7) 0.4394(7) 0.027(3) Uani 1 1 d . . . . .
C14 C 0.4382(9) 0.7819(8) 0.3497(7) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.3734 0.7878 0.3496 0.039 Uiso 1 1 calc R . . . .
C15 C 0.4589(8) 0.7151(7) 0.3104(6) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.4777(11) 0.8513(8) 0.3204(8) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.4633 0.8923 0.3487 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.4537 0.8593 0.2764 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.5411 0.8462 0.3176 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.2957(9) 0.6223(9) 0.2065(9) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.3119 0.6714 0.2007 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2207(11) 0.5918(9) 0.1861(9) 0.044(4) Uani 1 1 d . . . . .
H18 H 0.1745 0.6158 0.1640 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2994(9) 0.5094(9) 0.2357(7) 0.033(3) Uani 1 1 d . . . . .
H19 H 0.3168 0.4648 0.2546 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1591(9) 0.4659(9) 0.1847(7) 0.034(3) Uani 1 1 d . . . . .
H20A H 0.0995 0.4842 0.1929 0.041 Uiso 1 1 calc R . . . .
H20B H 0.1682 0.4229 0.2128 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1679(8) 0.4446(8) 0.1130(7) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.1126(11) 0.4704(12) 0.0660(9) 0.053(5) Uani 1 1 d . . . . .
H22 H 0.0640 0.4990 0.0782 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2392(10) 0.4005(8) 0.0945(7) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.2761 0.3805 0.1272 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1272(11) 0.4549(12) 0.0014(8) 0.056(5) Uani 1 1 d . . . . .
H24 H 0.0873 0.4722 -0.0305 0.067 Uiso 1 1 calc R . . . .
C25 C 0.2551(11) 0.3864(9) 0.0291(7) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.3038 0.3578 0.0167 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1990(9) 0.4144(8) -0.0193(7) 0.032(3) Uani 1 1 d . . . . .
C27 C 0.2151(10) 0.4005(9) -0.0904(7) 0.036(3) Uani 1 1 d . . . . .
H27A H 0.2266 0.3485 -0.0973 0.044 Uiso 1 1 calc R . . . .
H27B H 0.1628 0.4138 -0.1162 0.044 Uiso 1 1 calc R . . . .
C28 C 0.3015(10) 0.5155(9) -0.1063(8) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.2622 0.5477 -0.0854 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3785(10) 0.5333(10) -0.1346(8) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.4022 0.5805 -0.1375 0.051 Uiso 1 1 calc R . . . .
C30 C 0.3606(10) 0.4173(8) -0.1458(7) 0.035(3) Uani 1 1 d . . . . .
H30 H 0.3685 0.3683 -0.1579 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5971(10) 0.6177(9) 0.1765(7) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.5655 0.6590 0.1627 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6728(10) 0.5968(9) 0.1521(8) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.7052 0.6202 0.1185 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6339(7) 0.5213(7) 0.2288(6) 0.026(3) Uani 1 1 d . . . . .
H33 H 0.6349 0.4821 0.2588 0.031 Uiso 1 1 calc R . . . .
C34 C 0.7788(11) 0.4938(10) 0.1776(7) 0.042(4) Uani 1 1 d . . . . .
H34A H 0.8275 0.5222 0.1960 0.050 Uiso 1 1 calc R . . . .
H34B H 0.7742 0.4483 0.2029 0.050 Uiso 1 1 calc R . . . .
C35 C 0.7973(10) 0.4767(9) 0.1070(8) 0.039(3) Uani 1 1 d . . . . .
C36 C 0.7458(12) 0.4295(9) 0.0730(7) 0.043(4) Uani 1 1 d . . . . .
H36 H 0.6987 0.4061 0.0946 0.051 Uiso 1 1 calc R . . . .
C37 C 0.8680(10) 0.5090(12) 0.0771(8) 0.051(5) Uani 1 1 d . . . . .
H37 H 0.9045 0.5406 0.1013 0.061 Uiso 1 1 calc R . . . .
C38 C 0.7619(11) 0.4155(9) 0.0067(7) 0.040(3) Uani 1 1 d . . . . .
H38 H 0.7240 0.3848 -0.0173 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8854(10) 0.4948(11) 0.0109(8) 0.047(4) Uani 1 1 d . . . . .
H39 H 0.9329 0.5181 -0.0102 0.056 Uiso 1 1 calc R . . . .
C40 C 0.8338(8) 0.4468(8) -0.0241(6) 0.031(3) Uani 1 1 d . . . . .
C41 C 0.8533(9) 0.4313(8) -0.0966(7) 0.033(3) Uani 1 1 d . . . . .
H41A H 0.8804 0.4746 -0.1165 0.040 Uiso 1 1 calc R . . . .
H41B H 0.8960 0.3914 -0.0994 0.040 Uiso 1 1 calc R . . . .
C42 C 0.7599(9) 0.3479(8) -0.1660(7) 0.033(3) Uani 1 1 d . . . . .
H42 H 0.7976 0.3073 -0.1679 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6815(10) 0.3535(8) -0.1936(7) 0.035(3) Uani 1 1 d . . . . .
H43 H 0.6537 0.3176 -0.2194 0.042 Uiso 1 1 calc R . . . .
C44 C 0.7059(8) 0.4539(8) -0.1418(6) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.6992 0.5007 -0.1237 0.035 Uiso 1 1 calc R . . . .
O9 O 0.173(3) 0.688(2) 0.9737(13) 0.23(2) Uani 1 1 d D . . . .
N11 N 0.2140(14) 0.7049(10) 0.8603(9) 0.065(5) Uani 1 1 d . . . . .
C45 C 0.156(2) 0.6872(15) 0.9137(12) 0.089(9) Uani 1 1 d D . . . .
H45 H 0.0986 0.6734 0.9020 0.107 Uiso 1 1 calc R . . . .
C46 C 0.3028(17) 0.7224(19) 0.879(2) 0.128(16) Uani 1 1 d . . . . .
H46A H 0.3434 0.6987 0.8488 0.192 Uiso 1 1 calc GR . . . .
H46B H 0.3137 0.7055 0.9239 0.192 Uiso 1 1 calc GR . . . .
H46C H 0.3111 0.7747 0.8769 0.192 Uiso 1 1 calc GR . . . .
C47 C 0.1879(19) 0.6982(12) 0.7946(12) 0.075(7) Uani 1 1 d . . . . .
H47A H 0.1729 0.7459 0.7772 0.113 Uiso 1 1 calc GR . . . .
H47B H 0.1368 0.6666 0.7920 0.113 Uiso 1 1 calc GR . . . .
H47C H 0.2356 0.6776 0.7688 0.113 Uiso 1 1 calc GR . . . .
O10 O 0.4946(12) 0.9102(8) 0.4906(8) 0.074(5) Uani 1 1 d . . . . .
N12 N 0.5149(10) 1.0305(8) 0.4757(7) 0.046(3) Uani 1 1 d . . . . .
C48 C 0.4777(15) 0.9718(9) 0.5037(8) 0.054(4) Uani 1 1 d . . . . .
H48 H 0.4346 0.9800 0.5365 0.065 Uiso 1 1 calc R . . . .
C49 C 0.4936(16) 1.1026(11) 0.4974(10) 0.061(5) Uani 1 1 d . . . . .
H49A H 0.5457 1.1330 0.4952 0.092 Uiso 1 1 calc GR . . . .
H49B H 0.4722 1.1009 0.5427 0.092 Uiso 1 1 calc GR . . . .
H49C H 0.4483 1.1228 0.4688 0.092 Uiso 1 1 calc GR . . . .
C50 C 0.5845(15) 1.0222(14) 0.4257(10) 0.069(6) Uani 1 1 d . . . . .
H50A H 0.5961 0.9708 0.4185 0.104 Uiso 1 1 calc GR . . . .
H50B H 0.6378 1.0459 0.4411 0.104 Uiso 1 1 calc GR . . . .
H50C H 0.5656 1.0444 0.3844 0.104 Uiso 1 1 calc GR . . . .
O11 O 0.8030(7) 0.6004(6) -0.1700(6) 0.044(3) Uani 1 1 d . . . . .
N13 N 0.8318(10) 0.6835(8) -0.0944(8) 0.049(3) Uani 1 1 d . . . . .
C51 C 0.8448(11) 0.6512(9) -0.1505(8) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.8901 0.6689 -0.1778 0.051 Uiso 1 1 calc R . . . .
C52 C 0.7712(17) 0.6557(14) -0.0458(11) 0.076(7) Uani 1 1 d . . . . .
H52A H 0.7385 0.6153 -0.0646 0.115 Uiso 1 1 calc GR . . . .
H52B H 0.7306 0.6940 -0.0329 0.115 Uiso 1 1 calc GR . . . .
H52C H 0.8036 0.6393 -0.0071 0.115 Uiso 1 1 calc GR . . . .
C53 C 0.893(2) 0.7444(13) -0.0767(13) 0.084(8) Uani 1 1 d . . . . .
H53A H 0.9285 0.7302 -0.0390 0.126 Uiso 1 1 calc GR . . . .
H53B H 0.8586 0.7873 -0.0654 0.126 Uiso 1 1 calc GR . . . .
H53C H 0.9305 0.7552 -0.1142 0.126 Uiso 1 1 calc GR . . . .


_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 Cl1 2.291(4) . ?
Co1 O7 1.959(9) . ?
Co1 N7 2.008(10) . ?
Co1 N3 2.014(13) . ?
Co2 Cl2 2.283(4) . ?
Co2 O1 2.013(10) 1_554 ?
Co2 N10 2.027(11) . ?
Co2 N6 2.031(11) . ?
O1 Co2 2.013(10) 1_556 ?
O1 C1 1.273(17) . ?
O2 C1 1.251(17) . ?
O3 C4 1.201(16) . ?
O4 C5 1.196(16) . ?
O5 C12 1.213(15) . ?
O6 C13 1.207(16) . ?
O7 C15 1.282(16) . ?
O8 C15 1.244(16) . ?
N1 C2 1.469(17) . ?
N1 C4 1.398(16) . ?
N1 C5 1.412(18) . ?
N2 C12 1.401(16) . ?
N2 C13 1.404(16) . ?
N2 C14 1.463(17) . ?
N7 C31 1.370(19) . ?
N7 C33 1.334(16) . ?
N8 C32 1.35(2) . ?
N8 C33 1.338(16) . ?
N8 C34 1.502(19) . ?
N9 C41 1.460(17) . ?
N9 C42 1.373(19) . ?
N9 C44 1.334(17) . ?
N10 C43 1.377(19) . ?
N10 C44 1.326(18) . ?
N3 C17 1.39(2) . ?
N3 C19 1.322(19) . ?
N4 C18 1.35(2) . ?
N4 C19 1.381(18) . ?
N4 C20 1.458(18) . ?
N5 C27 1.480(18) . ?
N5 C28 1.36(2) . ?
N5 C30 1.346(18) . ?
N6 C29 1.397(19) . ?
N6 C30 1.339(19) . ?
C1 C2 1.52(2) . ?
C2 C3 1.54(2) . ?
C4 C6 1.487(18) . ?
C5 C7 1.533(18) . ?
C6 C7 1.402(19) . ?
C6 C8 1.386(18) . ?
C7 C9 1.36(2) . ?
C8 C10 1.383(17) . ?
C9 C11 1.408(17) . ?
C10 C11 1.385(17) . ?
C10 C12 1.482(18) . ?
C11 C13 1.476(18) . ?
C14 C15 1.509(18) . ?
C14 C16 1.54(2) . ?
C17 C18 1.35(2) . ?
C20 C21 1.518(18) . ?
C21 C22 1.37(2) . ?
C21 C23 1.417(18) . ?
C22 C24 1.36(2) . ?
C23 C25 1.38(2) . ?
C24 C26 1.40(2) . ?
C25 C26 1.41(2) . ?
C26 C27 1.491(19) . ?
C28 C29 1.35(2) . ?
C31 C32 1.32(2) . ?
C34 C35 1.50(2) . ?
C35 C36 1.37(2) . ?
C35 C37 1.38(2) . ?
C36 C38 1.40(2) . ?
C37 C39 1.40(2) . ?
C38 C40 1.40(2) . ?
C39 C40 1.39(2) . ?
C40 C41 1.534(18) . ?
C42 C43 1.33(2) . ?
O9 C45 1.25(2) . ?
N11 C45 1.44(3) . ?
N11 C46 1.45(3) . ?
N11 C47 1.40(3) . ?
O10 C48 1.20(2) . ?
N12 C48 1.36(2) . ?
N12 C49 1.45(2) . ?
N12 C50 1.48(2) . ?
O11 C51 1.21(2) . ?
N13 C51 1.30(2) . ?
N13 C52 1.45(2) . ?
N13 C53 1.51(3) . ?

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
O7 Co1 Cl1 109.2(3) . . ?
O7 Co1 N7 112.5(4) . . ?
O7 Co1 N3 110.1(4) . . ?
N7 Co1 Cl1 104.3(3) . . ?
N7 Co1 N3 119.5(5) . . ?
N3 Co1 Cl1 99.9(4) . . ?
O1 Co2 Cl2 106.7(3) 1_554 . ?
O1 Co2 N10 109.8(4) 1_554 . ?
O1 Co2 N6 106.3(4) 1_554 . ?
N10 Co2 Cl2 97.7(4) . . ?
N10 Co2 N6 129.7(5) . . ?
N6 Co2 Cl2 104.2(4) . . ?
C1 O1 Co2 98.7(8) . 1_556 ?
C15 O7 Co1 108.4(8) . . ?
C4 N1 C2 124.7(12) . . ?
C4 N1 C5 113.1(10) . . ?
C5 N1 C2 120.4(11) . . ?
C12 N2 C13 111.7(11) . . ?
C12 N2 C14 122.4(11) . . ?
C13 N2 C14 125.2(11) . . ?
C31 N7 Co1 128.0(9) . . ?
C33 N7 Co1 126.2(9) . . ?
C33 N7 C31 105.7(11) . . ?
C32 N8 C34 127.5(12) . . ?
C33 N8 C32 108.3(12) . . ?
C33 N8 C34 124.0(13) . . ?
C42 N9 C41 127.2(12) . . ?
C44 N9 C41 124.8(12) . . ?
C44 N9 C42 107.9(12) . . ?
C43 N10 Co2 127.9(10) . . ?
C44 N10 Co2 125.2(10) . . ?
C44 N10 C43 106.9(11) . . ?
C17 N3 Co1 130.6(11) . . ?
C19 N3 Co1 122.3(10) . . ?
C19 N3 C17 107.0(13) . . ?
C18 N4 C19 107.0(13) . . ?
C18 N4 C20 127.6(13) . . ?
C19 N4 C20 125.3(13) . . ?
C28 N5 C27 126.1(12) . . ?
C30 N5 C27 126.1(13) . . ?
C30 N5 C28 107.8(12) . . ?
C29 N6 Co2 127.0(10) . . ?
C30 N6 Co2 127.2(10) . . ?
C30 N6 C29 105.7(12) . . ?
O1 C1 C2 120.3(12) . . ?
O2 C1 O1 121.3(13) . . ?
O2 C1 C2 118.4(12) . . ?
N1 C2 C1 109.0(11) . . ?
N1 C2 C3 111.8(12) . . ?
C1 C2 C3 113.3(13) . . ?
O3 C4 N1 125.7(12) . . ?
O3 C4 C6 128.5(12) . . ?
N1 C4 C6 105.8(10) . . ?
O4 C5 N1 125.9(12) . . ?
O4 C5 C7 129.4(13) . . ?
N1 C5 C7 104.6(11) . . ?
C7 C6 C4 109.2(11) . . ?
C8 C6 C4 130.1(12) . . ?
C8 C6 C7 120.6(12) . . ?
C6 C7 C5 107.0(12) . . ?
C9 C7 C5 126.6(13) . . ?
C9 C7 C6 126.4(13) . . ?
C10 C8 C6 114.6(12) . . ?
C7 C9 C11 112.1(12) . . ?
C8 C10 C11 123.2(12) . . ?
C8 C10 C12 127.6(12) . . ?
C11 C10 C12 109.1(11) . . ?
C9 C11 C13 129.1(12) . . ?
C10 C11 C9 123.1(12) . . ?
C10 C11 C13 107.8(11) . . ?
O5 C12 N2 125.1(13) . . ?
O5 C12 C10 129.8(13) . . ?
N2 C12 C10 105.1(10) . . ?
O6 C13 N2 124.4(13) . . ?
O6 C13 C11 129.4(12) . . ?
N2 C13 C11 106.2(10) . . ?
N2 C14 C15 110.8(12) . . ?
N2 C14 C16 110.3(11) . . ?
C15 C14 C16 113.4(12) . . ?
O7 C15 C14 116.7(12) . . ?
O8 C15 O7 122.8(12) . . ?
O8 C15 C14 119.9(12) . . ?
C18 C17 N3 108.2(15) . . ?
N4 C18 C17 108.4(14) . . ?
N3 C19 N4 109.4(13) . . ?
N4 C20 C21 111.1(11) . . ?
C22 C21 C20 121.9(13) . . ?
C22 C21 C23 119.7(13) . . ?
C23 C21 C20 118.3(12) . . ?
C24 C22 C21 120.0(15) . . ?
C25 C23 C21 120.2(14) . . ?
C22 C24 C26 122.2(15) . . ?
C23 C25 C26 119.9(14) . . ?
C24 C26 C25 117.9(13) . . ?
C24 C26 C27 121.1(14) . . ?
C25 C26 C27 120.9(13) . . ?
N5 C27 C26 110.1(12) . . ?
C29 C28 N5 107.6(14) . . ?
C28 C29 N6 108.4(15) . . ?
N6 C30 N5 110.5(13) . . ?
C32 C31 N7 109.8(14) . . ?
C31 C32 N8 106.8(13) . . ?
N7 C33 N8 109.3(12) . . ?
C35 C34 N8 110.9(12) . . ?
C36 C35 C34 120.7(15) . . ?
C36 C35 C37 120.6(15) . . ?
C37 C35 C34 118.7(15) . . ?
C35 C36 C38 120.3(16) . . ?
C35 C37 C39 119.6(17) . . ?
C36 C38 C40 119.8(15) . . ?
C40 C39 C37 120.4(15) . . ?
C38 C40 C41 120.6(13) . . ?
C39 C40 C38 119.2(13) . . ?
C39 C40 C41 120.2(13) . . ?
N9 C41 C40 113.3(11) . . ?
C43 C42 N9 106.9(13) . . ?
C42 C43 N10 108.7(13) . . ?
N10 C44 N9 109.6(12) . . ?
C45 N11 C46 116(3) . . ?
C47 N11 C45 122(2) . . ?
C47 N11 C46 123(3) . . ?
O9 C45 N11 127(4) . . ?
C48 N12 C49 121.3(15) . . ?
C48 N12 C50 120.6(17) . . ?
C49 N12 C50 117.9(16) . . ?
O10 C48 N12 125.4(19) . . ?
C51 N13 C52 122.1(17) . . ?
C51 N13 C53 117.3(17) . . ?
C52 N13 C53 119.9(19) . . ?
O11 C51 N13 124.4(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT058_2                   
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: Value not provided by XDS.
;
_vrf_PLAT059_2                   
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: Value not provided by XDS.
;
_vrf_PLAT082_2                   
;
PROBLEM: High R1 Value ..................................       0.12 Report
RESPONSE: Best data that could be obtained.
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.31 Report
RESPONSE: Best data that could be obtained.
;
_vrf_PLAT244_2                   
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        N11 Check 
RESPONSE: Consequence of larger ellipsoids on methyl groups of DMF.
;
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue Including        O9      0.117 Check 
RESPONSE: Slighly unresolved disorder of DMF. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_1-PE
_audit_block_doi                 10.5517/ccdc.csd.cc297x7q
_database_code_depnum_ccdc_archive 'CCDC 2122763'
loop_
_audit_author_name
_audit_author_address
'Winnie Cao'
;Monash University
Australia
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C120 H96 Co4 N24 O32, 2(C3 H7 N O), 0.25(C8 H9 O)'
_chemical_formula_sum            'C128 H125.50 Co4 N26 O40.75'
_chemical_formula_weight         2915.76
_chemical_absolute_configuration syn
_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 0.0035 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'
Co Co 0.3566 0.9658 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.742(3)
_cell_length_b                   14.707(3)
_cell_length_c                   19.765(4)
_cell_angle_alpha                83.45(3)
_cell_angle_beta                 81.70(3)
_cell_angle_gamma                63.22(3)
_cell_volume                     3523.5(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    912
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            175375
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         31.344
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                33704
_reflns_number_total             39847
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 14334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         39847
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C127-O35
 1.43 with sigma of 0.02
 C77B-N16
 2.18 with sigma of 0.02
3. Rigid bond restraints
 C134, C129, C130, C131, C132, C133
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C134 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: C77A(0.5) H77A(0.5) C77B(0.5) H77B(0.5) C78A(0.5) H78A(0.5)
 C78B(0.5) H78B(0.5) C79A(0.5) H79A(0.5) C79B(0.5) H79B(0.5) C80A(0.5)
 H80A(0.5) H80B(0.5) C80B(0.5) H80C(0.5) H80D(0.5) C81A(0.5) C81B(0.5)
 C82A(0.5) H82A(0.5) C82B(0.5) H82B(0.5) C83A(0.5) H83A(0.5) C83B(0.5)
 H83B(0.5) C84A(0.5) H84A(0.5) C84B(0.5) H84B(0.5) C85A(0.5) H85A(0.5)
 C85B(0.5) H85B(0.5) O35(0.25) C127(0.25) H127(0.25) C128(0.25) H12D(0.25)
 H12E(0.25) H12F(0.25) C134(0.25) H134(0.25) C133(0.25) H133(0.25) C132(0.25)
 H132(0.25) C131(0.25) H131(0.25) C130(0.25) H130(0.25) C129(0.25)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C14(H14), C46(H46), C58(H58), C62(H62), C74(H74), C106(H106),
 C118(H118), C127(H127)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C34(H34A,H34B), C41(H41A,H41B), C80A(H80A,
 H80B), C80B(H80C,H80D), C87(H87A,H87B), C94(H94A,H94B), C101(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
 C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C52(H52),
 C53(H53), C68(H68), C69(H69), C77A(H77A), C77B(H77B), C78A(H78A), C78B(H78B),
 C79A(H79A), C79B(H79B), C82A(H82A), C82B(H82B), C83A(H83A), C83B(H83B),
 C84A(H84A), C84B(H84B), C85A(H85A), C85B(H85B), C88(H88), C89(H89), C90(H90),
 C91(H91), C92(H92), C93(H93), C96(H96), C97(H97), C98(H98), C99(H99),
 C102(H102), C103(H103), C104(H104), C112(H112), C113(H113), C121(H121),
 C124(H124), C134(H134), C133(H133), C132(H132), C131(H131), C130(H130)
6.d Fitted hexagon refined as free rotating group:
 C134(C133,C132,C131,C130,C129)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C47(H47A,H47B,H47C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C76(H76A,H76B,H76C), C107(H10C,H10D,H10E),
 C120(H12A,H12B,H12C), C122(H12G,H12H,H12I), C123(H12J,H12K,H12L), C125(H12M,
 H12N,H12O), C126(H12P,H12Q,H12R), C128(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -1.33553(4) -0.49489(4) -0.24315(2) 0.04667(11) Uani 1 1 d . . . . .
Co2 Co -0.84070(4) -0.25532(4) -0.03386(2) 0.04656(11) Uani 1 1 d . . . . .
Co3 Co -0.28862(4) -0.09827(4) 0.28845(3) 0.05206(13) Uani 1 1 d . . . . .
Co4 Co 0.18546(4) 0.16072(4) 0.51114(3) 0.05269(13) Uani 1 1 d . . . . .
O1 O -1.8008(3) -0.7207(3) -0.54184(19) 0.0694(9) Uani 1 1 d . . . . .
O2 O -1.8950(4) -0.7425(4) -0.6164(2) 0.0770(10) Uani 1 1 d . . . . .
O3 O -1.6190(4) -0.6701(4) -0.6608(3) 0.0851(11) Uani 1 1 d . . . . .
O4 O -1.9265(3) -0.4507(5) -0.5356(3) 0.0919(13) Uani 1 1 d . . . . .
O5 O -1.3440(3) -0.5336(3) -0.5275(2) 0.0729(9) Uani 1 1 d . . . . .
O6 O -1.6504(3) -0.3202(4) -0.39804(19) 0.0802(11) Uani 1 1 d . . . . .
O7 O -1.4077(2) -0.4832(3) -0.33061(15) 0.0551(6) Uani 1 1 d . . . . .
O8 O -1.3479(3) -0.3668(3) -0.33172(17) 0.0631(7) Uani 1 1 d . . . . .
O9 O -0.8289(2) -0.1234(2) -0.03198(17) 0.0556(6) Uani 1 1 d . . . . .
O10 O -0.9396(3) -0.0899(3) -0.1109(2) 0.0715(9) Uani 1 1 d . . . . .
O11 O -0.9502(3) 0.1186(3) 0.0648(2) 0.0683(8) Uani 1 1 d . . . . .
O12 O -0.7050(3) 0.0075(3) -0.12432(17) 0.0608(7) Uani 1 1 d . . . . .
O13 O -0.6109(3) 0.1596(3) 0.2035(2) 0.0775(10) Uani 1 1 d . . . . .
O14 O -0.3772(3) 0.0743(3) 0.0066(2) 0.0731(9) Uani 1 1 d . . . . .
O15 O -0.3731(3) -0.0238(3) 0.20534(17) 0.0578(7) Uani 1 1 d . . . . .
O16 O -0.3071(3) 0.0672(3) 0.2470(2) 0.0725(9) Uani 1 1 d . . . . .
O17 O -0.7330(2) -0.3431(2) 0.03663(15) 0.0501(5) Uani 1 1 d . . . . .
O18 O -0.8092(2) -0.4285(2) -0.00206(14) 0.0508(6) Uani 1 1 d . . . . .
O19 O -0.4412(3) -0.5334(3) 0.03720(17) 0.0645(7) Uani 1 1 d . . . . .
O20 O -0.7339(3) -0.4505(3) 0.20004(18) 0.0614(7) Uani 1 1 d . . . . .
O21 O -0.1926(2) -0.4505(3) 0.22966(18) 0.0617(7) Uani 1 1 d . . . . .
O22 O -0.4962(3) -0.3477(3) 0.38675(16) 0.0616(7) Uani 1 1 d . . . . .
O23 O -0.3184(3) -0.2226(3) 0.29471(16) 0.0603(7) Uani 1 1 d . . . . .
O24 O -0.2091(4) -0.2481(5) 0.3731(2) 0.0940(15) Uani 1 1 d . . . . .
O25 O 0.2831(2) 0.1337(2) 0.58827(14) 0.0525(6) Uani 1 1 d . . . . .
O26 O 0.2035(3) 0.0311(3) 0.59778(16) 0.0551(6) Uani 1 1 d . . . . .
O27 O 0.5735(3) -0.0695(4) 0.6753(4) 0.109(2) Uani 1 1 d . . . . .
O28 O 0.2315(2) 0.1614(3) 0.75360(17) 0.0584(7) Uani 1 1 d . . . . .
O29 O 0.7696(3) 0.1359(4) 0.8215(3) 0.0873(13) Uani 1 1 d . . . . .
O30 O 0.4306(3) 0.3367(3) 0.92403(18) 0.0645(8) Uani 1 1 d . . . . .
O31 O 0.6369(3) 0.3931(2) 0.81002(15) 0.0549(6) Uani 1 1 d . . . . .
O32 O 0.7427(3) 0.4070(3) 0.87909(17) 0.0604(7) Uani 1 1 d . . . . .
N1 N -1.7906(4) -0.5597(4) -0.6112(2) 0.0670(10) Uani 1 1 d . . . . .
N2 N -1.4819(3) -0.4163(4) -0.45732(19) 0.0635(9) Uani 1 1 d . . . . .
N3 N -1.1734(3) -0.5578(3) -0.27654(18) 0.0510(7) Uani 1 1 d . . . . .
N4 N -1.0160(3) -0.5875(4) -0.3365(2) 0.0668(11) Uani 1 1 d . . . . .
N5 N -0.6689(3) -0.4196(3) -0.20792(18) 0.0515(7) Uani 1 1 d . . . . .
N6 N -0.7597(3) -0.3161(3) -0.12467(17) 0.0502(6) Uani 1 1 d . . . . .
N7 N -1.4225(3) -0.3738(3) -0.18355(18) 0.0528(7) Uani 1 1 d . . . . .
N8 N -1.5085(3) -0.2851(3) -0.09266(18) 0.0499(7) Uani 1 1 d . . . . .
N9 N -1.1336(3) -0.2262(3) 0.0800(2) 0.0558(8) Uani 1 1 d . . . . .
N10 N -0.9962(3) -0.2167(3) 0.01335(19) 0.0537(7) Uani 1 1 d . . . . .
N11 N -0.8507(3) 0.0688(3) -0.04031(19) 0.0545(7) Uani 1 1 d . . . . .
N12 N -0.4761(4) 0.1248(3) 0.1109(2) 0.0666(10) Uani 1 1 d . . . . .
N13 N -0.5978(3) -0.5063(3) 0.10995(19) 0.0555(7) Uani 1 1 d . . . . .
N14 N -0.3273(3) -0.4029(3) 0.32234(18) 0.0546(7) Uani 1 1 d . . . . .
N15 N -0.3745(4) -0.0234(5) 0.3734(3) 0.0825(15) Uani 1 1 d . . . . .
N16 N -0.4514(5) 0.0598(6) 0.4644(3) 0.0873(19) Uani 1 1 d D . . . .
N17 N -0.1318(3) 0.2432(4) 0.6057(2) 0.0646(10) Uani 1 1 d . . . . .
N18 N 0.0243(3) 0.2205(3) 0.5456(2) 0.0576(8) Uani 1 1 d . . . . .
N19 N -0.1292(3) -0.1462(3) 0.2478(2) 0.0565(8) Uani 1 1 d . . . . .
N20 N 0.0177(3) -0.1495(4) 0.1837(2) 0.0648(10) Uani 1 1 d . . . . .
N21 N 0.3582(3) -0.0430(4) 0.3578(2) 0.0681(10) Uani 1 1 d . . . . .
N22 N 0.2700(3) 0.0421(3) 0.44931(19) 0.0591(8) Uani 1 1 d . . . . .
N23 N 0.3916(3) 0.0369(3) 0.70417(17) 0.0497(6) Uani 1 1 d . . . . .
N24 N 0.6124(3) 0.2426(3) 0.88619(17) 0.0497(6) Uani 1 1 d . . . . .
C1 C -1.8505(5) -0.6959(5) -0.5962(3) 0.0710(13) Uani 1 1 d . . . . .
C2 C -1.8604(5) -0.5968(5) -0.6367(3) 0.0743(14) Uani 1 1 d . . . . .
H2 H -1.9377 -0.5445 -0.6264 0.089 Uiso 1 1 calc R . . . .
C3 C -1.8416(7) -0.6066(7) -0.7140(3) 0.094(2) Uani 1 1 d . . . . .
H3A H -1.7635 -0.6483 -0.7275 0.141 Uiso 1 1 calc GR . . . .
H3B H -1.8649 -0.5386 -0.7372 0.141 Uiso 1 1 calc GR . . . .
H3C H -1.8842 -0.6390 -0.7269 0.141 Uiso 1 1 calc GR . . . .
C4 C -1.6759(4) -0.6053(4) -0.6224(3) 0.0654(11) Uani 1 1 d . . . . .
C5 C -1.8314(4) -0.4935(5) -0.5589(3) 0.0724(13) Uani 1 1 d . . . . .
C6 C -1.6414(4) -0.5535(4) -0.5751(3) 0.0647(10) Uani 1 1 d . . . . .
C7 C -1.7341(4) -0.4885(5) -0.5359(2) 0.0643(11) Uani 1 1 d . . . . .
C8 C -1.5379(4) -0.5652(4) -0.5696(3) 0.0654(11) Uani 1 1 d . . . . .
H8 H -1.4743 -0.6101 -0.5962 0.078 Uiso 1 1 calc R . . . .
C9 C -1.7314(4) -0.4288(5) -0.4876(3) 0.0732(13) Uani 1 1 d . . . . .
H9 H -1.7952 -0.3844 -0.4609 0.088 Uiso 1 1 calc R . . . .
C10 C -1.5352(4) -0.5036(4) -0.5203(2) 0.0624(10) Uani 1 1 d . . . . .
C11 C -1.6284(4) -0.4394(4) -0.4816(2) 0.0639(10) Uani 1 1 d . . . . .
C12 C -1.4401(4) -0.4904(4) -0.5041(2) 0.0629(10) Uani 1 1 d . . . . .
C13 C -1.5942(4) -0.3825(5) -0.4388(2) 0.0699(12) Uani 1 1 d . . . . .
C14 C -1.4151(4) -0.3750(4) -0.4339(2) 0.0621(10) Uani 1 1 d . . . . .
H14 H -1.3430 -0.4037 -0.4627 0.075 Uiso 1 1 calc R . . . .
C15 C -1.3906(4) -0.4086(4) -0.3596(2) 0.0554(9) Uani 1 1 d . . . . .
C16 C -1.4636(6) -0.2599(5) -0.4462(3) 0.0817(15) Uani 1 1 d . . . . .
H16A H -1.5331 -0.2281 -0.4172 0.123 Uiso 1 1 calc GR . . . .
H16B H -1.4766 -0.2416 -0.4944 0.123 Uiso 1 1 calc GR . . . .
H16C H -1.4124 -0.2357 -0.4349 0.123 Uiso 1 1 calc GR . . . .
C17 C -1.0970(4) -0.6549(4) -0.2597(3) 0.0610(10) Uani 1 1 d . . . . .
H17 H -1.1105 -0.7016 -0.2271 0.073 Uiso 1 1 calc R . . . .
C18 C -0.9995(4) -0.6737(5) -0.2968(3) 0.0674(12) Uani 1 1 d . . . . .
H18 H -0.9332 -0.7348 -0.2952 0.081 Uiso 1 1 calc R . . . .
C19 C -1.1216(4) -0.5181(4) -0.3230(2) 0.0588(10) Uani 1 1 d . . . . .
H19 H -1.1536 -0.4510 -0.3437 0.071 Uiso 1 1 calc R . . . .
C20 C -0.9343(5) -0.5693(6) -0.3860(3) 0.0795(17) Uani 1 1 d . . . . .
H20A H -0.9727 -0.5089 -0.4166 0.095 Uiso 1 1 calc R . . . .
H20B H -0.8937 -0.6288 -0.4147 0.095 Uiso 1 1 calc R . . . .
C21 C -0.8539(4) -0.5521(4) -0.3507(2) 0.0626(11) Uani 1 1 d . . . . .
C22 C -0.7485(4) -0.6299(4) -0.3459(3) 0.0625(11) Uani 1 1 d . . . . .
H22 H -0.7264 -0.6929 -0.3659 0.075 Uiso 1 1 calc R . . . .
C23 C -0.8848(4) -0.4596(5) -0.3226(3) 0.0701(13) Uani 1 1 d . . . . .
H23 H -0.9562 -0.4060 -0.3266 0.084 Uiso 1 1 calc R . . . .
C24 C -0.6758(4) -0.6148(4) -0.3118(2) 0.0559(9) Uani 1 1 d . . . . .
H24 H -0.6043 -0.6685 -0.3080 0.067 Uiso 1 1 calc R . . . .
C25 C -0.8114(4) -0.4449(4) -0.2886(3) 0.0656(11) Uani 1 1 d . . . . .
H25 H -0.8333 -0.3817 -0.2689 0.079 Uiso 1 1 calc R . . . .
C26 C -0.7054(3) -0.5230(3) -0.2832(2) 0.0521(8) Uani 1 1 d . . . . .
C27 C -0.6214(3) -0.5111(3) -0.2473(2) 0.0532(8) Uani 1 1 d . . . . .
H27A H -0.5870 -0.5719 -0.2161 0.064 Uiso 1 1 calc R . . . .
H27B H -0.5632 -0.5081 -0.2820 0.064 Uiso 1 1 calc R . . . .
C28 C -0.6747(4) -0.3267(4) -0.2308(2) 0.0606(10) Uani 1 1 d . . . . .
H28 H -0.6456 -0.3095 -0.2742 0.073 Uiso 1 1 calc R . . . .
C29 C -0.7310(4) -0.2629(4) -0.1787(2) 0.0600(10) Uani 1 1 d . . . . .
H29 H -0.7475 -0.1928 -0.1798 0.072 Uiso 1 1 calc R . . . .
C30 C -0.7191(3) -0.4115(3) -0.1437(2) 0.0492(7) Uani 1 1 d . . . . .
H30 H -0.7248 -0.4663 -0.1157 0.059 Uiso 1 1 calc R . . . .
C31 C -1.4468(4) -0.2728(4) -0.2002(2) 0.0569(9) Uani 1 1 d . . . . .
H31 H -1.4297 -0.2464 -0.2440 0.068 Uiso 1 1 calc R . . . .
C32 C -1.4988(4) -0.2165(4) -0.1448(2) 0.0582(9) Uani 1 1 d . . . . .
H32 H -1.5235 -0.1453 -0.1421 0.070 Uiso 1 1 calc R . . . .
C33 C -1.4613(3) -0.3776(3) -0.1187(2) 0.0505(8) Uani 1 1 d . . . . .
H33 H -1.4566 -0.4383 -0.0936 0.061 Uiso 1 1 calc R . . . .
C34 C -1.5443(3) -0.2632(3) -0.0207(2) 0.0526(8) Uani 1 1 d . . . . .
H34A H -1.5670 -0.3150 0.0024 0.063 Uiso 1 1 calc R . . . .
H34B H -1.6086 -0.1957 -0.0174 0.063 Uiso 1 1 calc R . . . .
C35 C -1.4542(3) -0.2635(3) 0.0151(2) 0.0497(8) Uani 1 1 d . . . . .
C36 C -1.3469(3) -0.3390(4) 0.0045(2) 0.0561(9) Uani 1 1 d . . . . .
H36 H -1.3295 -0.3897 -0.0270 0.067 Uiso 1 1 calc R . . . .
C37 C -1.4781(3) -0.1896(4) 0.0615(2) 0.0524(8) Uani 1 1 d . . . . .
H37 H -1.5505 -0.1365 0.0683 0.063 Uiso 1 1 calc R . . . .
C38 C -1.2650(4) -0.3411(4) 0.0394(2) 0.0581(9) Uani 1 1 d . . . . .
H38 H -1.1920 -0.3925 0.0313 0.070 Uiso 1 1 calc R . . . .
C39 C -1.3964(3) -0.1927(4) 0.0980(2) 0.0551(9) Uani 1 1 d . . . . .
H39 H -1.4142 -0.1434 0.1306 0.066 Uiso 1 1 calc R . . . .
C40 C -1.2903(3) -0.2673(4) 0.0866(2) 0.0545(9) Uani 1 1 d . . . . .
C41 C -1.2004(4) -0.2700(4) 0.1242(2) 0.0594(10) Uani 1 1 d . . . . .
H41A H -1.2334 -0.2308 0.1658 0.071 Uiso 1 1 calc R . . . .
H41B H -1.1527 -0.3415 0.1387 0.071 Uiso 1 1 calc R . . . .
C42 C -1.1681(4) -0.1274(4) 0.0587(3) 0.0668(12) Uani 1 1 d . . . . .
H42 H -1.2382 -0.0730 0.0702 0.080 Uiso 1 1 calc R . . . .
C43 C -1.0834(4) -0.1205(4) 0.0174(3) 0.0643(10) Uani 1 1 d . . . . .
H43 H -1.0838 -0.0596 -0.0049 0.077 Uiso 1 1 calc R . . . .
C44 C -1.0301(3) -0.2781(3) 0.0514(2) 0.0526(8) Uani 1 1 d . . . . .
H44 H -0.9873 -0.3497 0.0579 0.063 Uiso 1 1 calc R . . . .
C45 C -0.8957(3) -0.0626(4) -0.0737(2) 0.0535(8) Uani 1 1 d . . . . .
C46 C -0.9307(3) 0.0520(4) -0.0708(2) 0.0551(8) Uani 1 1 d . . . . .
H46 H -0.9991 0.0786 -0.0383 0.066 Uiso 1 1 calc R . . . .
C47 C -0.9606(4) 0.1136(5) -0.1380(3) 0.0697(12) Uani 1 1 d . . . . .
H47A H -0.9924 0.1865 -0.1301 0.105 Uiso 1 1 calc GR . . . .
H47B H -1.0141 0.0991 -0.1566 0.105 Uiso 1 1 calc GR . . . .
H47C H -0.8946 0.0950 -0.1706 0.105 Uiso 1 1 calc GR . . . .
C48 C -0.8679(4) 0.0975(3) 0.0267(2) 0.0565(9) Uani 1 1 d . . . . .
C49 C -0.7448(3) 0.0434(3) -0.0695(2) 0.0542(8) Uani 1 1 d . . . . .
C50 C -0.7634(3) 0.0971(3) 0.0408(3) 0.0571(9) Uani 1 1 d . . . . .
C51 C -0.6891(4) 0.0657(3) -0.0186(2) 0.0547(8) Uani 1 1 d . . . . .
C52 C -0.7382(4) 0.1238(4) 0.0986(3) 0.0606(9) Uani 1 1 d . . . . .
H52 H -0.7880 0.1451 0.1388 0.073 Uiso 1 1 calc R . . . .
C53 C -0.5851(4) 0.0597(4) -0.0230(2) 0.0572(9) Uani 1 1 d . . . . .
H53 H -0.5341 0.0380 -0.0626 0.069 Uiso 1 1 calc R . . . .
C54 C -0.6329(4) 0.1165(4) 0.0920(3) 0.0601(9) Uani 1 1 d . . . . .
C55 C -0.5610(4) 0.0875(4) 0.0340(3) 0.0583(9) Uani 1 1 d . . . . .
C56 C -0.5777(4) 0.1378(4) 0.1448(3) 0.0696(11) Uani 1 1 d . . . . .
C57 C -0.4582(4) 0.0931(4) 0.0443(3) 0.0650(11) Uani 1 1 d . . . . .
C58 C -0.3932(5) 0.1354(4) 0.1441(3) 0.0724(13) Uani 1 1 d . . . . .
H58 H -0.3276 0.1184 0.1096 0.087 Uiso 1 1 calc R . . . .
C59 C -0.3571(4) 0.0535(4) 0.2042(3) 0.0638(11) Uani 1 1 d . . . . .
C60 C -0.4273(7) 0.2427(5) 0.1642(6) 0.107(3) Uani 1 1 d . . . . .
H60A H -0.4891 0.2614 0.2000 0.160 Uiso 1 1 calc GR . . . .
H60B H -0.4493 0.2903 0.1241 0.160 Uiso 1 1 calc GR . . . .
H60C H -0.3656 0.2460 0.1813 0.160 Uiso 1 1 calc GR . . . .
C61 C -0.7408(3) -0.4264(3) 0.03115(19) 0.0494(7) Uani 1 1 d . . . . .
C62 C -0.6573(4) -0.5262(3) 0.0614(2) 0.0581(9) Uani 1 1 d . . . . .
H62 H -0.6022 -0.5619 0.0227 0.070 Uiso 1 1 calc R . . . .
C63 C -0.7076(6) -0.5966(5) 0.0926(4) 0.0808(16) Uani 1 1 d . . . . .
H63A H -0.6558 -0.6518 0.1206 0.121 Uiso 1 1 calc GR . . . .
H63B H -0.7239 -0.6257 0.0560 0.121 Uiso 1 1 calc GR . . . .
H63C H -0.7754 -0.5579 0.1214 0.121 Uiso 1 1 calc GR . . . .
C64 C -0.4944(3) -0.5106(3) 0.0918(2) 0.0543(8) Uani 1 1 d . . . . .
C65 C -0.6426(3) -0.4692(3) 0.1742(2) 0.0531(8) Uani 1 1 d . . . . .
C66 C -0.4669(3) -0.4799(3) 0.1531(2) 0.0513(8) Uani 1 1 d . . . . .
C67 C -0.5564(3) -0.4550(3) 0.2028(2) 0.0502(7) Uani 1 1 d . . . . .
C68 C -0.3698(3) -0.4768(4) 0.1633(2) 0.0549(8) Uani 1 1 d . . . . .
H68 H -0.3086 -0.4941 0.1295 0.066 Uiso 1 1 calc R . . . .
C69 C -0.5589(3) -0.4209(3) 0.2652(2) 0.0508(7) Uani 1 1 d . . . . .
H69 H -0.6210 -0.4014 0.2985 0.061 Uiso 1 1 calc R . . . .
C70 C -0.3713(3) -0.4462(3) 0.2273(2) 0.0510(8) Uani 1 1 d . . . . .
C71 C -0.4624(3) -0.4175(3) 0.2754(2) 0.0497(7) Uani 1 1 d . . . . .
C72 C -0.2838(3) -0.4356(4) 0.2567(2) 0.0541(8) Uani 1 1 d . . . . .
C73 C -0.4357(3) -0.3843(3) 0.3358(2) 0.0536(8) Uani 1 1 d . . . . .
C74 C -0.2721(4) -0.3755(5) 0.3685(2) 0.0673(12) Uani 1 1 d . . . . .
H74 H -0.3197 -0.3617 0.4130 0.081 Uiso 1 1 calc R . . . .
C75 C -0.2643(5) -0.2765(5) 0.3438(2) 0.0686(12) Uani 1 1 d . . . . .
C76 C -0.1616(5) -0.4639(7) 0.3837(4) 0.093(2) Uani 1 1 d . . . . .
H76A H -0.1088 -0.4747 0.3428 0.140 Uiso 1 1 calc GR . . . .
H76B H -0.1710 -0.5261 0.3964 0.140 Uiso 1 1 calc GR . . . .
H76C H -0.1345 -0.4475 0.4215 0.140 Uiso 1 1 calc GR . . . .
C77A C -0.3914(14) -0.0888(11) 0.4398(6) 0.086(4) Uani 0.5 1 d . . P A 1
H77A H -0.3680 -0.1605 0.4434 0.103 Uiso 0.5 1 calc R . P A 1
C77B C -0.4628(9) 0.0932(9) 0.3632(7) 0.071(2) Uani 0.5 1 d D . P A 2
H77B H -0.4834 0.1330 0.3217 0.085 Uiso 0.5 1 calc R . P A 2
C78A C -0.4466(14) -0.0217(10) 0.4912(6) 0.085(4) Uani 0.5 1 d . . P A 1
H78A H -0.4741 -0.0352 0.5361 0.101 Uiso 0.5 1 calc R . P A 1
C78B C -0.5005(9) 0.1208(10) 0.4283(8) 0.075(3) Uani 0.5 1 d . . P A 2
H78B H -0.5605 0.1835 0.4411 0.090 Uiso 0.5 1 calc R . P A 2
C79A C -0.4144(8) 0.0569(9) 0.3937(5) 0.0588(19) Uani 0.5 1 d . . P A 1
H79A H -0.4220 0.1161 0.3656 0.071 Uiso 0.5 1 calc R . P A 1
C79B C -0.3657(8) -0.0332(9) 0.4320(5) 0.063(2) Uani 0.5 1 d . . P A 2
H79B H -0.3128 -0.0907 0.4549 0.076 Uiso 0.5 1 calc R . P A 2
C80A C -0.5080(8) 0.1668(9) 0.4936(6) 0.070(3) Uani 0.5 1 d . . P A 1
H80A H -0.5278 0.2198 0.4556 0.084 Uiso 0.5 1 calc R . P A 1
H80B H -0.5760 0.1753 0.5229 0.084 Uiso 0.5 1 calc R . P A 1
C80B C -0.4486(9) 0.0391(10) 0.5469(5) 0.070(2) Uani 0.5 1 d . . P A 2
H80C H -0.5245 0.0674 0.5697 0.084 Uiso 0.5 1 calc R . P A 2
H80D H -0.4132 -0.0353 0.5583 0.084 Uiso 0.5 1 calc R . P A 2
C81A C -0.4300(7) 0.1786(7) 0.5354(5) 0.0573(19) Uani 0.5 1 d . . P A 1
C81B C -0.3868(8) 0.0876(10) 0.5728(6) 0.074(3) Uani 0.5 1 d . . P A 2
C82A C -0.4664(7) 0.2695(8) 0.5679(4) 0.0510(16) Uani 0.5 1 d . . P A 1
H82A H -0.5391 0.3211 0.5649 0.061 Uiso 0.5 1 calc R . P A 1
C82B C -0.4366(8) 0.1964(12) 0.5840(6) 0.073(3) Uani 0.5 1 d . . P A 2
H82B H -0.5084 0.2393 0.5719 0.088 Uiso 0.5 1 calc R . P A 2
C83A C -0.3244(8) 0.1000(9) 0.5423(7) 0.072(3) Uani 0.5 1 d . . P A 1
H83A H -0.3002 0.0370 0.5219 0.086 Uiso 0.5 1 calc R . P A 1
C83B C -0.2831(10) 0.0308(13) 0.5881(9) 0.092(4) Uani 0.5 1 d . . P A 2
H83B H -0.2478 -0.0399 0.5802 0.111 Uiso 0.5 1 calc R . P A 2
C84A C -0.3965(10) 0.2846(9) 0.6045(6) 0.051(2) Uani 0.5 1 d . . P A 1
H84A H -0.4175 0.3499 0.6207 0.061 Uiso 0.5 1 calc R . P A 1
C84B C -0.3790(12) 0.2379(13) 0.6124(8) 0.069(4) Uani 0.5 1 d . . P A 2
H84B H -0.4190 0.3053 0.6275 0.082 Uiso 0.5 1 calc R . P A 2
C85A C -0.2557(10) 0.1162(11) 0.5797(10) 0.079(3) Uani 0.5 1 d . . P A 1
H85A H -0.1813 0.0665 0.5773 0.095 Uiso 0.5 1 calc R . P A 1
C85B C -0.2258(11) 0.0750(13) 0.6158(10) 0.087(4) Uani 0.5 1 d . . P A 2
H85B H -0.1559 0.0346 0.6316 0.104 Uiso 0.5 1 calc R . P A 2
C86 C -0.2840(5) 0.1953(7) 0.6191(4) 0.099(3) Uani 1 1 d . . . . .
C87 C -0.2125(5) 0.2240(6) 0.6537(4) 0.0813(17) Uani 1 1 d . . . . .
H87A H -0.2591 0.2861 0.6791 0.098 Uiso 1 1 calc R . . . .
H87B H -0.1738 0.1684 0.6873 0.098 Uiso 1 1 calc R . . . .
C88 C -0.1522(4) 0.3310(5) 0.5649(3) 0.0734(14) Uani 1 1 d . . . . .
H88 H -0.2203 0.3902 0.5629 0.088 Uiso 1 1 calc R . . . .
C89 C -0.0563(4) 0.3161(4) 0.5286(3) 0.0661(11) Uani 1 1 d . . . . .
H89 H -0.0454 0.3642 0.4960 0.079 Uiso 1 1 calc R . . . .
C90 C -0.0258(4) 0.1800(4) 0.5929(3) 0.0618(10) Uani 1 1 d . . . . .
H90 H 0.0094 0.1141 0.6148 0.074 Uiso 1 1 calc R . . . .
C91 C -0.0489(4) -0.2447(5) 0.2460(4) 0.0766(14) Uani 1 1 d . . . . .
H91 H -0.0552 -0.3025 0.2689 0.092 Uiso 1 1 calc R . . . .
C92 C 0.0416(4) -0.2463(5) 0.2060(4) 0.0835(17) Uani 1 1 d . . . . .
H92 H 0.1087 -0.3049 0.1959 0.100 Uiso 1 1 calc R . . . .
C93 C -0.0867(4) -0.0910(4) 0.2086(2) 0.0592(9) Uani 1 1 d . . . . .
H93 H -0.1248 -0.0195 0.1992 0.071 Uiso 1 1 calc R . . . .
C94 C 0.0887(5) -0.1133(6) 0.1393(3) 0.0750(15) Uani 1 1 d . . . . .
H94A H 0.0431 -0.0457 0.1178 0.090 Uiso 1 1 calc R . . . .
H94B H 0.1281 -0.1609 0.1023 0.090 Uiso 1 1 calc R . . . .
C95 C 0.1713(4) -0.1044(4) 0.1777(2) 0.0603(10) Uani 1 1 d . . . . .
C96 C 0.1342(4) -0.0193(5) 0.2181(3) 0.0688(12) Uani 1 1 d . . . . .
H96 H 0.0593 0.0295 0.2212 0.083 Uiso 1 1 calc R . . . .
C97 C 0.2790(4) -0.1722(4) 0.1731(2) 0.0589(9) Uani 1 1 d . . . . .
H97 H 0.3047 -0.2287 0.1453 0.071 Uiso 1 1 calc R . . . .
C98 C 0.2082(4) -0.0075(5) 0.2534(3) 0.0696(12) Uani 1 1 d . . . . .
H98 H 0.1832 0.0494 0.2809 0.084 Uiso 1 1 calc R . . . .
C99 C 0.3522(4) -0.1599(4) 0.2086(2) 0.0576(9) Uani 1 1 d . . . . .
H99 H 0.4270 -0.2088 0.2052 0.069 Uiso 1 1 calc R . . . .
C100 C 0.3178(4) -0.0773(4) 0.2489(2) 0.0583(10) Uani 1 1 d . . . . .
C101 C 0.3996(4) -0.0638(6) 0.2855(2) 0.0736(15) Uani 1 1 d . . . . .
H10A H 0.4700 -0.1265 0.2829 0.088 Uiso 1 1 calc R . . . .
H10B H 0.4133 -0.0066 0.2627 0.088 Uiso 1 1 calc R . . . .
C102 C 0.3517(6) -0.1133(5) 0.4084(3) 0.0787(15) Uani 1 1 d . . . . .
H102 H 0.3796 -0.1846 0.4044 0.094 Uiso 1 1 calc R . . . .
C103 C 0.2984(6) -0.0615(5) 0.4645(3) 0.0778(14) Uani 1 1 d . . . . .
H103 H 0.2825 -0.0905 0.5076 0.093 Uiso 1 1 calc R . . . .
C104 C 0.3075(5) 0.0478(5) 0.3840(3) 0.0676(12) Uani 1 1 d . . . . .
H104 H 0.2991 0.1097 0.3591 0.081 Uiso 1 1 calc R . . . .
C105 C 0.2708(3) 0.0567(3) 0.6163(2) 0.0495(7) Uani 1 1 d . . . . .
C106 C 0.3466(4) -0.0142(3) 0.6676(2) 0.0536(8) Uani 1 1 d . . . . .
H106 H 0.4105 -0.0661 0.6403 0.064 Uiso 1 1 calc R . . . .
C107 C 0.2967(5) -0.0741(4) 0.7167(3) 0.0693(13) Uani 1 1 d . . . . .
H10C H 0.2329 -0.0266 0.7448 0.104 Uiso 1 1 calc GR . . . .
H10D H 0.3514 -0.1217 0.7464 0.104 Uiso 1 1 calc GR . . . .
H10E H 0.2738 -0.1122 0.6903 0.104 Uiso 1 1 calc GR . . . .
C108 C 0.5030(4) 0.0019(4) 0.7051(3) 0.0628(10) Uani 1 1 d . . . . .
C109 C 0.3302(3) 0.1177(3) 0.74571(19) 0.0487(7) Uani 1 1 d . . . . .
C110 C 0.5152(3) 0.0704(4) 0.7503(2) 0.0585(9) Uani 1 1 d . . . . .
C111 C 0.4112(3) 0.1377(3) 0.7775(2) 0.0480(7) Uani 1 1 d . . . . .
C112 C 0.6088(4) 0.0721(5) 0.7657(3) 0.0758(16) Uani 1 1 d . . . . .
H112 H 0.6798 0.0276 0.7461 0.091 Uiso 1 1 calc R . . . .
C113 C 0.3935(3) 0.2072(3) 0.82451(19) 0.0478(7) Uani 1 1 d . . . . .
H113 H 0.3224 0.2510 0.8443 0.057 Uiso 1 1 calc R . . . .
C114 C 0.5925(3) 0.1434(4) 0.8120(2) 0.0556(9) Uani 1 1 d . . . . .
C115 C 0.4883(3) 0.2078(3) 0.84059(19) 0.0459(7) Uani 1 1 d . . . . .
C116 C 0.6730(3) 0.1681(4) 0.8384(3) 0.0608(10) Uani 1 1 d . . . . .
C117 C 0.5005(3) 0.2725(3) 0.8891(2) 0.0499(7) Uani 1 1 d . . . . .
C118 C 0.6575(3) 0.2975(3) 0.9182(2) 0.0513(8) Uani 1 1 d . . . . .
H118 H 0.5973 0.3419 0.9516 0.062 Uiso 1 1 calc R . . . .
C119 C 0.6841(3) 0.3702(3) 0.8650(2) 0.0521(8) Uani 1 1 d . . . . .
C120 C 0.7507(4) 0.2289(4) 0.9592(2) 0.0638(11) Uani 1 1 d . . . . .
H12A H 0.8138 0.1865 0.9283 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.7278 0.1849 0.9918 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.7710 0.2705 0.9843 0.096 Uiso 1 1 calc GR . . . .
O33 O -1.0108(6) -0.5065(7) 0.0705(4) 0.127(2) Uani 1 1 d . . . . .
N25 N -1.0704(7) -0.6267(6) 0.1067(5) 0.115(2) Uani 1 1 d . . . . .
C121 C -1.0241(8) -0.5693(9) 0.1149(5) 0.113(3) Uani 1 1 d . . . . .
H121 H -0.9982 -0.5753 0.1580 0.136 Uiso 1 1 calc R . . . .
C122 C -1.1087(7) -0.6238(7) 0.0360(8) 0.135(4) Uani 1 1 d . . . . .
H12G H -1.1837 -0.5699 0.0340 0.202 Uiso 1 1 calc GR . . . .
H12H H -1.1068 -0.6898 0.0297 0.202 Uiso 1 1 calc GR . . . .
H12I H -1.0598 -0.6100 -0.0004 0.202 Uiso 1 1 calc GR . . . .
C123 C -1.0886(13) -0.6986(9) 0.1652(7) 0.166(6) Uani 1 1 d . . . . .
H12J H -1.1021 -0.7499 0.1459 0.249 Uiso 1 1 calc GR . . . .
H12K H -1.1520 -0.6588 0.1969 0.249 Uiso 1 1 calc GR . . . .
H12L H -1.0232 -0.7327 0.1899 0.249 Uiso 1 1 calc GR . . . .
O34 O -0.8251(6) -0.7130(5) -0.0584(4) 0.123(2) Uani 1 1 d . . . . .
N26 N -0.9340(6) -0.5579(5) -0.1044(3) 0.1018(19) Uani 1 1 d . . . . .
C124 C -0.8634(7) -0.6168(6) -0.0588(4) 0.0954(19) Uani 1 1 d . . . . .
H124 H -0.8426 -0.5864 -0.0272 0.115 Uiso 1 1 calc R . . . .
C125 C -0.9605(11) -0.6013(8) -0.1545(6) 0.131(4) Uani 1 1 d . . . . .
H12M H -0.9252 -0.5907 -0.1994 0.196 Uiso 1 1 calc GR . . . .
H12N H -1.0402 -0.5689 -0.1556 0.196 Uiso 1 1 calc GR . . . .
H12O H -0.9347 -0.6746 -0.1433 0.196 Uiso 1 1 calc GR . . . .
C126 C -0.9811(7) -0.4478(6) -0.1026(4) 0.0962(19) Uani 1 1 d . . . . .
H12P H -1.0609 -0.4200 -0.0924 0.144 Uiso 1 1 calc GR . . . .
H12Q H -0.9635 -0.4189 -0.1472 0.144 Uiso 1 1 calc GR . . . .
H12R H -0.9508 -0.4300 -0.0671 0.144 Uiso 1 1 calc GR . . . .
O35 O -0.038(3) -0.0039(17) 0.7253(9) 0.123(10) Uani 0.25 1 d D . P . .
C127 C 0.011(2) -0.109(2) 0.7289(12) 0.133(17) Uani 0.25 1 d D . P . .
H127 H 0.0759 -0.1365 0.7554 0.160 Uiso 0.25 1 calc R . P . .
C128 C 0.044(4) -0.129(2) 0.6616(18) 0.126(15) Uani 0.25 1 d . . P . .
H12D H 0.0433 -0.0683 0.6357 0.189 Uiso 0.25 1 calc GR . P . .
H12E H -0.0058 -0.1495 0.6435 0.189 Uiso 0.25 1 calc GR . P . .
H12F H 0.1185 -0.1851 0.6572 0.189 Uiso 0.25 1 calc GR . P . .
C134 C -0.1115(12) -0.1978(13) 0.7161(7) 0.090(6) Uani 0.25 1 d . U P . .
H134 H -0.0900 -0.1973 0.6682 0.108 Uiso 0.25 1 calc R . P . .
C133 C -0.1856(12) -0.2363(12) 0.7428(9) 0.098(6) Uani 0.25 1 d G U P . .
H133 H -0.2147 -0.2621 0.7131 0.117 Uiso 0.25 1 calc R . P . .
C132 C -0.2172(10) -0.2370(12) 0.8128(9) 0.090(6) Uani 0.25 1 d G U P . .
H132 H -0.2678 -0.2633 0.8311 0.108 Uiso 0.25 1 calc R . P . .
C131 C -0.1747(11) -0.1992(13) 0.8562(7) 0.073(5) Uani 0.25 1 d G U P . .
H131 H -0.1962 -0.1996 0.9041 0.088 Uiso 0.25 1 calc R . P . .
C130 C -0.1006(12) -0.1606(14) 0.8295(8) 0.097(7) Uani 0.25 1 d G U P . .
H130 H -0.0715 -0.1348 0.8592 0.117 Uiso 0.25 1 calc R . P . .
C129 C -0.0690(11) -0.1599(13) 0.7595(8) 0.081(5) Uani 0.25 1 d G U P . .


_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 O7 2.068(3) . ?
Co1 O8 2.385(4) . ?
Co1 O31 2.004(3) 1_344 ?
Co1 N3 2.028(3) . ?
Co1 N7 2.035(4) . ?
Co2 O9 2.023(3) . ?
Co2 O17 2.065(3) . ?
Co2 O18 2.406(3) . ?
Co2 N6 2.038(3) . ?
Co2 N10 2.052(3) . ?
Co3 O15 2.059(3) . ?
Co3 O16 2.389(4) . ?
Co3 O23 2.034(3) . ?
Co3 N15 2.026(4) . ?
Co3 N19 2.042(4) . ?
Co4 O1 1.998(4) 1_766 ?
Co4 O25 2.062(3) . ?
Co4 O26 2.362(3) . ?
Co4 N18 2.022(4) . ?
Co4 N22 2.034(4) . ?
O1 Co4 1.998(4) 1_344 ?
O1 C1 1.285(6) . ?
O2 C1 1.232(7) . ?
O3 C4 1.192(7) . ?
O4 C5 1.212(7) . ?
O5 C12 1.223(6) . ?
O6 C13 1.198(7) . ?
O7 C15 1.280(6) . ?
O8 C15 1.234(6) . ?
O9 C45 1.277(6) . ?
O10 C45 1.216(6) . ?
O11 C48 1.198(6) . ?
O12 C49 1.205(6) . ?
O13 C56 1.208(7) . ?
O14 C57 1.184(7) . ?
O15 C59 1.248(6) . ?
O16 C59 1.249(6) . ?
O17 C61 1.295(5) . ?
O18 C61 1.234(5) . ?
O19 C64 1.202(6) . ?
O20 C65 1.203(5) . ?
O21 C72 1.220(5) . ?
O22 C73 1.214(6) . ?
O23 C75 1.274(7) . ?
O24 C75 1.246(6) . ?
O25 C105 1.274(5) . ?
O26 C105 1.253(5) . ?
O27 C108 1.202(6) . ?
O28 C109 1.205(5) . ?
O29 C116 1.199(5) . ?
O30 C117 1.196(5) . ?
O31 Co1 2.004(3) 1_766 ?
O31 C119 1.281(5) . ?
O32 C119 1.229(5) . ?
N1 C2 1.465(6) . ?
N1 C4 1.401(7) . ?
N1 C5 1.380(8) . ?
N2 C12 1.373(7) . ?
N2 C13 1.396(7) . ?
N2 C14 1.453(6) . ?
N3 C17 1.376(7) . ?
N3 C19 1.325(6) . ?
N4 C18 1.356(8) . ?
N4 C19 1.354(6) . ?
N4 C20 1.477(6) . ?
N5 C27 1.464(5) . ?
N5 C28 1.360(6) . ?
N5 C30 1.345(5) . ?
N6 C29 1.368(5) . ?
N6 C30 1.333(5) . ?
N7 C31 1.378(6) . ?
N7 C33 1.320(5) . ?
N8 C32 1.393(6) . ?
N8 C33 1.343(6) . ?
N8 C34 1.459(5) . ?
N9 C41 1.482(5) . ?
N9 C42 1.346(7) . ?
N9 C44 1.347(5) . ?
N10 C43 1.383(6) . ?
N10 C44 1.313(6) . ?
N11 C46 1.449(5) . ?
N11 C48 1.391(6) . ?
N11 C49 1.381(5) . ?
N12 C56 1.398(7) . ?
N12 C57 1.397(7) . ?
N12 C58 1.467(6) . ?
N13 C62 1.477(5) . ?
N13 C64 1.390(5) . ?
N13 C65 1.385(6) . ?
N14 C72 1.390(6) . ?
N14 C73 1.377(5) . ?
N14 C74 1.459(5) . ?
N15 C77A 1.590(13) . ?
N15 C77B 1.603(14) . ?
N15 C79A 1.148(12) . ?
N15 C79B 1.168(11) . ?
N16 C78A 1.230(14) . ?
N16 C78B 1.104(15) . ?
N16 C79A 1.415(11) . ?
N16 C79B 1.483(12) . ?
N16 C80A 1.545(11) . ?
N16 C80B 1.627(13) . ?
N17 C87 1.457(7) . ?
N17 C88 1.378(9) . ?
N17 C90 1.333(6) . ?
N18 C89 1.383(7) . ?
N18 C90 1.327(7) . ?
N19 C91 1.370(7) . ?
N19 C93 1.325(6) . ?
N20 C92 1.345(9) . ?
N20 C93 1.349(6) . ?
N20 C94 1.456(6) . ?
N21 C101 1.472(6) . ?
N21 C102 1.378(8) . ?
N21 C104 1.325(8) . ?
N22 C103 1.398(8) . ?
N22 C104 1.327(6) . ?
N23 C106 1.463(5) . ?
N23 C108 1.380(5) . ?
N23 C109 1.386(5) . ?
N24 C116 1.404(6) . ?
N24 C117 1.391(5) . ?
N24 C118 1.455(5) . ?
C1 C2 1.539(8) . ?
C2 C3 1.523(9) . ?
C4 C6 1.515(7) . ?
C5 C7 1.506(7) . ?
C6 C7 1.386(8) . ?
C6 C8 1.373(7) . ?
C7 C9 1.384(8) . ?
C8 C10 1.419(8) . ?
C9 C11 1.374(7) . ?
C10 C11 1.382(7) . ?
C10 C12 1.488(7) . ?
C11 C13 1.507(8) . ?
C14 C15 1.529(6) . ?
C14 C16 1.518(9) . ?
C17 C18 1.355(7) . ?
C20 C21 1.513(6) . ?
C21 C22 1.392(8) . ?
C21 C23 1.387(7) . ?
C22 C24 1.390(6) . ?
C23 C25 1.393(6) . ?
C24 C26 1.385(6) . ?
C25 C26 1.400(7) . ?
C26 C27 1.520(5) . ?
C28 C29 1.371(6) . ?
C31 C32 1.357(7) . ?
C34 C35 1.510(5) . ?
C35 C36 1.393(6) . ?
C35 C37 1.396(6) . ?
C36 C38 1.389(6) . ?
C37 C39 1.401(6) . ?
C38 C40 1.402(6) . ?
C39 C40 1.379(6) . ?
C40 C41 1.515(5) . ?
C42 C43 1.359(6) . ?
C45 C46 1.536(6) . ?
C46 C47 1.518(7) . ?
C48 C50 1.500(6) . ?
C49 C51 1.492(6) . ?
C50 C51 1.410(7) . ?
C50 C52 1.384(7) . ?
C51 C53 1.383(6) . ?
C52 C54 1.389(6) . ?
C53 C55 1.371(7) . ?
C54 C55 1.370(7) . ?
C54 C56 1.511(7) . ?
C55 C57 1.495(6) . ?
C58 C59 1.553(8) . ?
C58 C60 1.514(9) . ?
C61 C62 1.519(6) . ?
C62 C63 1.519(7) . ?
C64 C66 1.492(6) . ?
C65 C67 1.487(5) . ?
C66 C67 1.392(5) . ?
C66 C68 1.399(6) . ?
C67 C69 1.374(6) . ?
C68 C70 1.385(6) . ?
C69 C71 1.394(5) . ?
C70 C71 1.385(5) . ?
C70 C72 1.482(6) . ?
C71 C73 1.491(6) . ?
C74 C75 1.528(8) . ?
C74 C76 1.532(9) . ?
C77A C78A 1.384(16) . ?
C77B C78B 1.352(18) . ?
C80A C81A 1.524(13) . ?
C80B C81B 1.499(13) . ?
C81A C82A 1.396(12) . ?
C81A C83A 1.404(14) . ?
C81B C82B 1.459(18) . ?
C81B C83B 1.347(19) . ?
C82A C84A 1.387(14) . ?
C82B C84B 1.398(15) . ?
C83A C85A 1.392(16) . ?
C83B C85B 1.418(17) . ?
C84A C86 1.552(15) . ?
C84B C86 1.186(17) . ?
C85A C86 1.350(14) . ?
C85B C86 1.584(19) . ?
C86 C87 1.499(7) . ?
C88 C89 1.343(8) . ?
C91 C92 1.366(8) . ?
C94 C95 1.512(6) . ?
C95 C96 1.415(7) . ?
C95 C97 1.358(7) . ?
C96 C98 1.394(7) . ?
C97 C99 1.389(6) . ?
C98 C100 1.385(7) . ?
C99 C100 1.389(7) . ?
C100 C101 1.515(6) . ?
C102 C103 1.342(8) . ?
C105 C106 1.512(6) . ?
C106 C107 1.531(6) . ?
C108 C110 1.497(6) . ?
C109 C111 1.502(5) . ?
C110 C111 1.392(6) . ?
C110 C112 1.376(6) . ?
C111 C113 1.376(5) . ?
C112 C114 1.391(6) . ?
C113 C115 1.389(5) . ?
C114 C115 1.391(5) . ?
C114 C116 1.483(5) . ?
C115 C117 1.501(5) . ?
C118 C119 1.538(6) . ?
C118 C120 1.506(6) . ?
O33 C121 1.256(12) . ?
N25 C121 1.299(12) . ?
N25 C122 1.554(17) . ?
N25 C123 1.547(13) . ?
O34 C124 1.268(10) . ?
N26 C124 1.350(10) . ?
N26 C125 1.406(10) . ?
N26 C126 1.451(11) . ?
O35 C127 1.38(3) . ?
C127 C128 1.36(5) . ?
C127 C129 1.60(3) . ?
C134 C133 1.3900 . ?
C134 C129 1.3900 . ?
C133 C132 1.3900 . ?
C132 C131 1.3900 . ?
C131 C130 1.3900 . ?
C130 C129 1.3900 . ?

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
O7 Co1 O8 58.84(13) . . ?
O31 Co1 O7 100.13(13) 1_344 . ?
O31 Co1 O8 158.63(12) 1_344 . ?
O31 Co1 N3 106.03(15) 1_344 . ?
O31 Co1 N7 102.97(14) 1_344 . ?
N3 Co1 O7 102.88(13) . . ?
N3 Co1 O8 84.14(15) . . ?
N3 Co1 N7 128.44(14) . . ?
N7 Co1 O7 112.82(14) . . ?
N7 Co1 O8 83.91(14) . . ?
O9 Co2 O17 99.25(12) . . ?
O9 Co2 O18 157.90(12) . . ?
O9 Co2 N6 106.19(13) . . ?
O9 Co2 N10 101.31(14) . . ?
O17 Co2 O18 58.72(10) . . ?
N6 Co2 O17 103.46(13) . . ?
N6 Co2 O18 82.68(12) . . ?
N6 Co2 N10 134.39(14) . . ?
N10 Co2 O17 107.20(14) . . ?
N10 Co2 O18 85.25(13) . . ?
O15 Co3 O16 58.81(13) . . ?
O23 Co3 O15 97.45(14) . . ?
O23 Co3 O16 156.02(13) . . ?
O23 Co3 N19 105.87(15) . . ?
N15 Co3 O15 108.7(2) . . ?
N15 Co3 O16 82.5(2) . . ?
N15 Co3 O23 104.2(2) . . ?
N15 Co3 N19 132.92(17) . . ?
N19 Co3 O15 102.34(15) . . ?
N19 Co3 O16 84.35(16) . . ?
O1 Co4 O25 101.56(14) 1_766 . ?
O1 Co4 O26 160.84(13) 1_766 . ?
O1 Co4 N18 102.57(18) 1_766 . ?
O1 Co4 N22 104.57(18) 1_766 . ?
O25 Co4 O26 59.39(11) . . ?
N18 Co4 O25 112.39(14) . . ?
N18 Co4 O26 84.70(15) . . ?
N18 Co4 N22 127.26(15) . . ?
N22 Co4 O25 105.26(14) . . ?
N22 Co4 O26 84.06(15) . . ?
C1 O1 Co4 111.6(3) . 1_344 ?
C15 O7 Co1 95.9(3) . . ?
C15 O8 Co1 82.7(3) . . ?
C45 O9 Co2 103.8(3) . . ?
C59 O15 Co3 96.2(3) . . ?
C59 O16 Co3 81.2(3) . . ?
C61 O17 Co2 96.3(2) . . ?
C61 O18 Co2 82.4(2) . . ?
C75 O23 Co3 102.0(3) . . ?
C105 O25 Co4 95.7(2) . . ?
C105 O26 Co4 82.7(3) . . ?
C119 O31 Co1 108.7(3) . 1_766 ?
C4 N1 C2 124.5(5) . . ?
C5 N1 C2 120.4(5) . . ?
C5 N1 C4 113.0(4) . . ?
C12 N2 C13 112.7(4) . . ?
C12 N2 C14 122.2(4) . . ?
C13 N2 C14 125.0(4) . . ?
C17 N3 Co1 126.2(3) . . ?
C19 N3 Co1 127.4(3) . . ?
C19 N3 C17 106.1(4) . . ?
C18 N4 C20 127.0(5) . . ?
C19 N4 C18 108.5(4) . . ?
C19 N4 C20 124.5(6) . . ?
C28 N5 C27 126.1(4) . . ?
C30 N5 C27 125.9(4) . . ?
C30 N5 C28 108.0(4) . . ?
C29 N6 Co2 124.2(3) . . ?
C30 N6 Co2 129.9(3) . . ?
C30 N6 C29 105.9(3) . . ?
C31 N7 Co1 127.9(3) . . ?
C33 N7 Co1 126.3(3) . . ?
C33 N7 C31 105.7(4) . . ?
C32 N8 C34 125.6(4) . . ?
C33 N8 C32 107.0(3) . . ?
C33 N8 C34 126.5(4) . . ?
C42 N9 C41 125.6(4) . . ?
C42 N9 C44 107.9(4) . . ?
C44 N9 C41 126.4(4) . . ?
C43 N10 Co2 127.8(3) . . ?
C44 N10 Co2 126.2(3) . . ?
C44 N10 C43 105.7(4) . . ?
C48 N11 C46 122.4(4) . . ?
C49 N11 C46 124.4(4) . . ?
C49 N11 C48 112.5(3) . . ?
C56 N12 C58 122.9(5) . . ?
C57 N12 C56 113.4(4) . . ?
C57 N12 C58 123.5(5) . . ?
C64 N13 C62 122.4(4) . . ?
C65 N13 C62 124.6(4) . . ?
C65 N13 C64 112.5(3) . . ?
C72 N14 C74 124.6(4) . . ?
C73 N14 C72 112.3(3) . . ?
C73 N14 C74 122.5(4) . . ?
C77A N15 Co3 118.0(6) . . ?
C77B N15 Co3 117.8(6) . . ?
C79A N15 Co3 140.7(7) . . ?
C79A N15 C77A 101.1(7) . . ?
C79B N15 Co3 137.0(7) . . ?
C79B N15 C77B 103.3(8) . . ?
C78A N16 C79A 114.3(8) . . ?
C78A N16 C80A 129.3(8) . . ?
C78B N16 C79B 114.7(9) . . ?
C78B N16 C80B 137.6(9) . . ?
C79A N16 C80A 115.6(9) . . ?
C79B N16 C80B 107.6(8) . . ?
C88 N17 C87 125.6(5) . . ?
C90 N17 C87 126.9(6) . . ?
C90 N17 C88 107.5(5) . . ?
C89 N18 Co4 127.2(4) . . ?
C90 N18 Co4 127.7(3) . . ?
C90 N18 C89 104.9(4) . . ?
C91 N19 Co3 127.0(3) . . ?
C93 N19 Co3 126.8(3) . . ?
C93 N19 C91 105.4(4) . . ?
C92 N20 C93 107.2(4) . . ?
C92 N20 C94 127.2(5) . . ?
C93 N20 C94 125.6(5) . . ?
C102 N21 C101 125.6(5) . . ?
C104 N21 C101 126.4(6) . . ?
C104 N21 C102 107.4(4) . . ?
C103 N22 Co4 128.6(4) . . ?
C104 N22 Co4 126.5(4) . . ?
C104 N22 C103 104.9(5) . . ?
C108 N23 C106 121.9(4) . . ?
C108 N23 C109 112.8(3) . . ?
C109 N23 C106 125.1(3) . . ?
C116 N24 C118 124.0(3) . . ?
C117 N24 C116 112.0(3) . . ?
C117 N24 C118 122.8(3) . . ?
O1 C1 C2 117.2(5) . . ?
O2 C1 O1 125.0(5) . . ?
O2 C1 C2 117.7(5) . . ?
N1 C2 C1 110.0(4) . . ?
N1 C2 C3 113.6(5) . . ?
C3 C2 C1 113.0(6) . . ?
O3 C4 N1 127.3(5) . . ?
O3 C4 C6 128.2(5) . . ?
N1 C4 C6 104.6(5) . . ?
O4 C5 N1 125.9(5) . . ?
O4 C5 C7 127.8(6) . . ?
N1 C5 C7 106.3(4) . . ?
C7 C6 C4 108.5(4) . . ?
C8 C6 C4 128.2(5) . . ?
C8 C6 C7 123.3(5) . . ?
C6 C7 C5 107.4(5) . . ?
C9 C7 C5 129.2(5) . . ?
C9 C7 C6 123.3(5) . . ?
C6 C8 C10 113.4(5) . . ?
C11 C9 C7 114.1(5) . . ?
C8 C10 C12 128.5(4) . . ?
C11 C10 C8 122.5(5) . . ?
C11 C10 C12 108.9(5) . . ?
C9 C11 C10 123.4(5) . . ?
C9 C11 C13 129.4(5) . . ?
C10 C11 C13 107.1(4) . . ?
O5 C12 N2 125.5(5) . . ?
O5 C12 C10 128.6(5) . . ?
N2 C12 C10 105.9(4) . . ?
O6 C13 N2 126.5(5) . . ?
O6 C13 C11 128.1(5) . . ?
N2 C13 C11 105.4(4) . . ?
N2 C14 C15 113.0(4) . . ?
N2 C14 C16 111.7(4) . . ?
C16 C14 C15 111.9(4) . . ?
O7 C15 C14 119.1(4) . . ?
O8 C15 O7 122.5(4) . . ?
O8 C15 C14 118.2(4) . . ?
C18 C17 N3 109.7(5) . . ?
C17 C18 N4 105.9(5) . . ?
N3 C19 N4 109.7(5) . . ?
N4 C20 C21 112.0(4) . . ?
C22 C21 C20 119.7(5) . . ?
C23 C21 C20 120.4(5) . . ?
C23 C21 C22 119.8(4) . . ?
C24 C22 C21 119.6(4) . . ?
C21 C23 C25 120.3(5) . . ?
C26 C24 C22 121.3(4) . . ?
C23 C25 C26 120.2(5) . . ?
C24 C26 C25 118.7(4) . . ?
C24 C26 C27 118.6(4) . . ?
C25 C26 C27 122.6(4) . . ?
N5 C27 C26 113.0(3) . . ?
N5 C28 C29 106.1(4) . . ?
N6 C29 C28 109.4(4) . . ?
N6 C30 N5 110.6(4) . . ?
C32 C31 N7 110.1(4) . . ?
C31 C32 N8 105.5(4) . . ?
N7 C33 N8 111.7(4) . . ?
N8 C34 C35 111.5(3) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 C37 118.7(4) . . ?
C37 C35 C34 120.3(4) . . ?
C38 C36 C35 120.9(4) . . ?
C35 C37 C39 120.7(4) . . ?
C36 C38 C40 119.9(4) . . ?
C40 C39 C37 120.0(4) . . ?
C38 C40 C41 119.5(4) . . ?
C39 C40 C38 119.8(4) . . ?
C39 C40 C41 120.7(4) . . ?
N9 C41 C40 110.9(4) . . ?
N9 C42 C43 106.6(4) . . ?
C42 C43 N10 108.8(5) . . ?
N10 C44 N9 110.9(4) . . ?
O9 C45 C46 117.5(4) . . ?
O10 C45 O9 123.4(4) . . ?
O10 C45 C46 118.8(4) . . ?
N11 C46 C45 110.8(3) . . ?
N11 C46 C47 112.6(4) . . ?
C47 C46 C45 114.8(4) . . ?
O11 C48 N11 126.5(4) . . ?
O11 C48 C50 127.4(5) . . ?
N11 C48 C50 106.1(4) . . ?
O12 C49 N11 126.3(4) . . ?
O12 C49 C51 127.3(4) . . ?
N11 C49 C51 106.3(4) . . ?
C51 C50 C48 107.1(4) . . ?
C52 C50 C48 129.8(4) . . ?
C52 C50 C51 123.1(4) . . ?
C50 C51 C49 107.7(4) . . ?
C53 C51 C49 130.5(4) . . ?
C53 C51 C50 121.8(4) . . ?
C50 C52 C54 113.3(5) . . ?
C55 C53 C51 115.0(4) . . ?
C52 C54 C56 127.6(5) . . ?
C55 C54 C52 123.9(5) . . ?
C55 C54 C56 108.4(4) . . ?
C53 C55 C57 128.1(5) . . ?
C54 C55 C53 123.0(4) . . ?
C54 C55 C57 109.0(4) . . ?
O13 C56 N12 126.7(5) . . ?
O13 C56 C54 129.0(5) . . ?
N12 C56 C54 104.3(5) . . ?
O14 C57 N12 125.5(5) . . ?
O14 C57 C55 129.7(5) . . ?
N12 C57 C55 104.8(4) . . ?
N12 C58 C59 109.1(4) . . ?
N12 C58 C60 113.8(5) . . ?
C60 C58 C59 113.8(6) . . ?
O15 C59 O16 123.8(5) . . ?
O15 C59 C58 119.6(4) . . ?
O16 C59 C58 116.5(5) . . ?
O17 C61 C62 119.0(3) . . ?
O18 C61 O17 122.0(4) . . ?
O18 C61 C62 118.8(4) . . ?
N13 C62 C61 110.4(3) . . ?
N13 C62 C63 112.6(4) . . ?
C61 C62 C63 112.6(4) . . ?
O19 C64 N13 125.6(4) . . ?
O19 C64 C66 128.9(4) . . ?
N13 C64 C66 105.5(4) . . ?
O20 C65 N13 126.2(4) . . ?
O20 C65 C67 127.8(4) . . ?
N13 C65 C67 106.0(3) . . ?
C67 C66 C64 108.0(4) . . ?
C67 C66 C68 123.1(4) . . ?
C68 C66 C64 128.8(4) . . ?
C66 C67 C65 107.8(4) . . ?
C69 C67 C65 129.4(4) . . ?
C69 C67 C66 122.9(4) . . ?
C70 C68 C66 113.7(4) . . ?
C67 C69 C71 114.0(3) . . ?
C68 C70 C71 122.7(4) . . ?
C68 C70 C72 129.1(4) . . ?
C71 C70 C72 108.2(4) . . ?
C69 C71 C73 129.0(4) . . ?
C70 C71 C69 123.5(4) . . ?
C70 C71 C73 107.5(3) . . ?
O21 C72 N14 126.1(4) . . ?
O21 C72 C70 128.2(4) . . ?
N14 C72 C70 105.7(3) . . ?
O22 C73 N14 126.3(4) . . ?
O22 C73 C71 127.6(4) . . ?
N14 C73 C71 106.0(4) . . ?
N14 C74 C75 111.9(4) . . ?
N14 C74 C76 112.2(5) . . ?
C75 C74 C76 113.2(5) . . ?
O23 C75 C74 118.5(4) . . ?
O24 C75 O23 121.4(6) . . ?
O24 C75 C74 120.0(5) . . ?
C78A C77A N15 107.0(10) . . ?
C78B C77B N15 102.7(11) . . ?
N16 C78A C77A 103.1(9) . . ?
N16 C78B C77B 110.0(11) . . ?
N15 C79A N16 114.0(9) . . ?
N15 C79B N16 108.2(9) . . ?
C81A C80A N16 109.2(8) . . ?
C81B C80B N16 110.7(8) . . ?
C82A C81A C80A 118.4(8) . . ?
C82A C81A C83A 120.3(8) . . ?
C83A C81A C80A 121.2(8) . . ?
C82B C81B C80B 121.8(10) . . ?
C83B C81B C80B 120.6(12) . . ?
C83B C81B C82B 117.6(10) . . ?
C84A C82A C81A 120.1(9) . . ?
C84B C82B C81B 120.3(12) . . ?
C85A C83A C81A 118.7(9) . . ?
C81B C83B C85B 121.0(14) . . ?
C82A C84A C86 120.3(9) . . ?
C86 C84B C82B 125.0(13) . . ?
C86 C85A C83A 126.6(11) . . ?
C83B C85B C86 116.7(14) . . ?
C84B C86 C85B 117.2(9) . . ?
C84B C86 C87 131.8(8) . . ?
C85A C86 C84A 112.0(9) . . ?
C85A C86 C87 129.3(7) . . ?
C87 C86 C84A 114.9(7) . . ?
C87 C86 C85B 107.3(8) . . ?
N17 C87 C86 112.9(5) . . ?
C89 C88 N17 106.0(5) . . ?
C88 C89 N18 110.1(5) . . ?
N18 C90 N17 111.5(5) . . ?
C92 C91 N19 109.1(5) . . ?
N20 C92 C91 107.0(5) . . ?
N19 C93 N20 111.3(5) . . ?
N20 C94 C95 112.4(4) . . ?
C96 C95 C94 117.7(5) . . ?
C97 C95 C94 123.1(5) . . ?
C97 C95 C96 119.2(4) . . ?
C98 C96 C95 119.5(4) . . ?
C95 C97 C99 120.9(4) . . ?
C100 C98 C96 121.0(5) . . ?
C97 C99 C100 121.1(4) . . ?
C98 C100 C99 118.3(4) . . ?
C98 C100 C101 121.5(5) . . ?
C99 C100 C101 120.2(4) . . ?
N21 C101 C100 110.7(4) . . ?
C103 C102 N21 106.8(6) . . ?
C102 C103 N22 109.1(6) . . ?
N21 C104 N22 111.9(5) . . ?
O25 C105 C106 120.4(3) . . ?
O26 C105 O25 121.7(4) . . ?
O26 C105 C106 117.5(4) . . ?
N23 C106 C105 112.8(3) . . ?
N23 C106 C107 111.9(3) . . ?
C105 C106 C107 113.5(4) . . ?
O27 C108 N23 125.7(4) . . ?
O27 C108 C110 128.7(4) . . ?
N23 C108 C110 105.6(4) . . ?
O28 C109 N23 125.3(3) . . ?
O28 C109 C111 128.5(4) . . ?
N23 C109 C111 106.1(3) . . ?
C111 C110 C108 108.4(4) . . ?
C112 C110 C108 129.4(4) . . ?
C112 C110 C111 122.2(4) . . ?
C110 C111 C109 106.9(3) . . ?
C113 C111 C109 129.8(3) . . ?
C113 C111 C110 123.3(3) . . ?
C110 C112 C114 115.4(4) . . ?
C111 C113 C115 114.3(3) . . ?
C112 C114 C116 130.0(4) . . ?
C115 C114 C112 121.8(4) . . ?
C115 C114 C116 108.2(4) . . ?
C113 C115 C114 123.0(4) . . ?
C113 C115 C117 129.1(3) . . ?
C114 C115 C117 107.9(3) . . ?
O29 C116 N24 125.5(4) . . ?
O29 C116 C114 128.5(4) . . ?
N24 C116 C114 106.0(3) . . ?
O30 C117 N24 125.6(4) . . ?
O30 C117 C115 128.6(4) . . ?
N24 C117 C115 105.8(3) . . ?
N24 C118 C119 110.4(3) . . ?
N24 C118 C120 113.3(4) . . ?
C120 C118 C119 114.0(3) . . ?
O31 C119 C118 116.4(3) . . ?
O32 C119 O31 124.3(4) . . ?
O32 C119 C118 119.2(4) . . ?
C121 N25 C122 119.3(9) . . ?
C121 N25 C123 122.2(11) . . ?
C123 N25 C122 118.5(9) . . ?
O33 C121 N25 125.4(10) . . ?
C124 N26 C125 121.2(7) . . ?
C124 N26 C126 119.2(7) . . ?
C125 N26 C126 119.6(7) . . ?
O34 C124 N26 119.6(8) . . ?
O35 C127 C129 115(2) . . ?
C128 C127 O35 101.4(19) . . ?
C128 C127 C129 110(2) . . ?
C133 C134 C129 120.0 . . ?
C134 C133 C132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C131 C130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C134 C129 C127 120.4(13) . . ?
C130 C129 C127 119.5(13) . . ?
C130 C129 C134 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.079 -0.018 0.400 400.6 128.9 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT058_1_1-PE              
;
PROBLEM: Maximum Transmission Factor Missing ............ ? 
RESPONSE: Value not provided by XDS.
;
_vrf_PLAT059_1_1-PE              
;
PROBLEM: Minimum Transmission Factor Missing ............ ? 
RESPONSE: Value not provided by XDS.
;
