# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_JK245_sq
_database_code_depnum_ccdc_archive 'CCDC 2263316'
loop_
_audit_author_name
_audit_author_address
'Prem Lama'
;CSIR, Institute of Petroleum, Dehradun, India
India
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H33 Br Cl Co N6 O6'
_chemical_formula_sum            'C46 H33 Br Cl Co N6 O6'
_chemical_formula_weight         940.07
_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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6333(12)
_cell_length_b                   13.9675(15)
_cell_length_c                   14.1353(15)
_cell_angle_alpha                71.891(3)
_cell_angle_beta                 84.233(3)
_cell_angle_gamma                65.507(3)
_cell_volume                     2156.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6744
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.389
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7660
_reflns_number_total             9765
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9765
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.06) H4(0.09) H5(0.076) H6(0.057) H7(0.042) H10(0.034)
 H11(0.04) H12(0.04) H13(0.038) H14(0.035) H17(0.037) H18(0.044) H19(0.052)
 H20(0.061) H21(0.045) H24(0.034) H25(0.041) H26(0.047) H27(0.042) H28(0.036)
 H29(0.032) H30(0.037) H32(0.04) H33(0.032) H34A(0.068) H34B(0.068) H37A(0.034)
 H38A(0.041) H43A(0.038) H44A(0.045) H45A(0.048) H37B(0.038) H38B(0.038)
 H39B(0.022) H43B(0.034) H44B(0.018)
 Fixed X: H3A(0.491833) H4(0.403996) H5(0.29006) H6(0.27692) H7(0.368926)
 H10(0.464972) H11(0.330379) H12(0.153151) H13(0.109729) H14(0.245325)
 H17(0.661154) H18(0.731125) H19(0.910365) H20(1.024892) H21(0.959619)
 H24(0.817564) H25(0.950208) H26(1.094457) H27(1.104407) H28(0.969625)
 H29(0.446675) H30(0.300546) H32(0.394219) H33(0.53457) H34A(0.171801)
 H34B(0.269257) H37A(-0.053383) H38A(-0.13357) H43A(0.298152) H44A(0.218766)
 H45A(0.077015) H37B(-0.058734) H38B(-0.173041) H39B(-0.124357) H43B(0.224636)
 H44B(0.10964) H3O(0.58239) H1O(0.68259)
 Fixed Y: H3A(0.078606) H4(0.050017) H5(0.198766) H6(0.375467) H7(0.404107)
 H10(0.103362) H11(0.029568) H12(0.09001) H13(0.227177) H14(0.300162)
 H17(0.575494) H18(0.624785) H19(0.507811) H20(0.348241) H21(0.302733)
 H24(0.594061) H25(0.666526) H26(0.573884) H27(0.41011) H28(0.33877)
 H29(0.486895) H30(0.661879) H32(0.69275) H33(0.514623) H34A(0.813618)
 H34B(0.861461) H37A(0.820271) H38A(0.914774) H43A(1.064946) H44A(1.163184)
 H45A(1.122893) H37B(0.772801) H38B(0.834906) H39B(0.940522) H43B(1.068366)
 H44B(1.150947) H3O(0.31751) H1O(0.328691)
 Fixed Z: H3A(0.701771) H4(0.58052) H5(0.45207) H6(0.433695) H7(0.550671)
 H10(0.990665) H11(1.06157) H12(0.977852) H13(0.825552) H14(0.752287)
 H17(0.941908) H18(1.057842) H19(1.138707) H20(1.097059) H21(0.975089)
 H24(0.774278) H25(0.694238) H26(0.598286) H27(0.581681) H28(0.657632)
 H29(0.888431) H30(0.8436) H32(0.557754) H33(0.60868) H34A(0.71422)
 H34B(0.681459) H37A(0.443843) H38A(0.285096) H43A(0.366211) H44A(0.199508)
 H45A(0.150433) H37B(0.523733) H38B(0.379469) H39B(0.228562) H43B(0.310518)
 H44B(0.146955) H3O(0.98388) H1O(0.618501)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.62543(4) 0.33270(3) 0.79461(3) 0.01992(10) Uani 1 1 d . . . . .
Cl1 Cl 0.76242(7) 0.16197(6) 0.84523(6) 0.03026(18) Uani 1 1 d . . . . .
O1 O 0.61930(19) 0.31324(19) 0.60142(15) 0.0273(5) Uani 1 1 d . . . . .
O2 O 0.49943(19) 0.27391(18) 0.96325(15) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.63729(18) 0.34786(18) 0.98927(14) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.75885(19) 0.38410(18) 0.62701(15) 0.0259(5) Uani 1 1 d . . . . .
N1 N 0.5742(2) 0.2993(2) 0.69264(18) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.5156(2) 0.2803(2) 0.86716(18) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.6775(2) 0.3660(2) 0.89628(17) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.7377(2) 0.3816(2) 0.72289(17) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.5041(2) 0.4838(2) 0.75295(17) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.1924(2) 0.8566(2) 0.5665(2) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.4913(3) 0.2654(2) 0.7138(2) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.4372(3) 0.2440(3) 0.6384(2) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.4483(4) 0.1390(3) 0.6474(3) 0.0498(11) Uani 1 1 d . . . . .
H3A H 0.491833 0.078606 0.701771 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3950(5) 0.1223(4) 0.5759(4) 0.0748(16) Uani 1 1 d . . . . .
H4 H 0.403996 0.050017 0.580520 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3294(4) 0.2102(5) 0.4987(3) 0.0637(13) Uani 1 1 d . . . . .
H5 H 0.290060 0.198766 0.452070 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3203(4) 0.3153(4) 0.4884(3) 0.0479(10) Uani 1 1 d . . . . .
H6 H 0.276920 0.375467 0.433695 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3744(3) 0.3323(3) 0.5578(2) 0.0347(8) Uani 1 1 d . . . . .
H7 H 0.368926 0.404107 0.550671 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4575(3) 0.2515(2) 0.8183(2) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.3696(3) 0.2076(2) 0.8632(2) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.3933(3) 0.1279(3) 0.9562(2) 0.0285(7) Uani 1 1 d . . . . .
H10 H 0.464972 0.103362 0.990665 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3132(3) 0.0844(3) 0.9986(3) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.330379 0.029568 1.061570 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2078(3) 0.1206(3) 0.9493(3) 0.0334(8) Uani 1 1 d . . . . .
H12 H 0.153151 0.090010 0.977852 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1826(3) 0.2012(3) 0.8586(3) 0.0314(7) Uani 1 1 d . . . . .
H13 H 0.109729 0.227177 0.825552 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2632(3) 0.2449(3) 0.8150(2) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.245325 0.300162 0.752287 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7560(2) 0.4056(2) 0.8734(2) 0.0205(6) Uani 1 1 d . . . . .
C16 C 0.8034(3) 0.4348(3) 0.9471(2) 0.0238(6) Uani 1 1 d . . . . .
C17 C 0.7361(3) 0.5295(3) 0.9726(2) 0.0305(7) Uani 1 1 d . . . . .
H17 H 0.661154 0.575494 0.941908 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7767(3) 0.5581(3) 1.0424(3) 0.0367(8) Uani 1 1 d . . . . .
H18 H 0.731125 0.624785 1.057842 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8833(3) 0.4897(3) 1.0891(3) 0.0435(9) Uani 1 1 d . . . . .
H19 H 0.910365 0.507811 1.138707 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9510(4) 0.3950(3) 1.0646(3) 0.0510(11) Uani 1 1 d . . . . .
H20 H 1.024892 0.348241 1.097059 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9120(3) 0.3675(3) 0.9928(3) 0.0377(8) Uani 1 1 d . . . . .
H21 H 0.959619 0.302733 0.975089 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7930(3) 0.4153(2) 0.7696(2) 0.0211(6) Uani 1 1 d . . . . .
C23 C 0.8799(3) 0.4590(3) 0.7238(2) 0.0241(6) Uani 1 1 d . . . . .
C24 C 0.8752(3) 0.5568(3) 0.7345(2) 0.0287(7) Uani 1 1 d . . . . .
H24 H 0.817564 0.594061 0.774278 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9543(3) 0.5995(3) 0.6875(2) 0.0341(8) Uani 1 1 d . . . . .
H25 H 0.950208 0.666526 0.694238 0.041 Uiso 1 1 calc R U . . .
C26 C 1.0399(3) 0.5446(3) 0.6303(3) 0.0388(9) Uani 1 1 d . . . . .
H26 H 1.094457 0.573884 0.598286 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0454(3) 0.4479(3) 0.6203(2) 0.0347(8) Uani 1 1 d . . . . .
H27 H 1.104407 0.410110 0.581681 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9658(3) 0.4051(3) 0.6659(2) 0.0297(7) Uani 1 1 d . . . . .
H28 H 0.969625 0.338770 0.657632 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4350(3) 0.5290(3) 0.8202(2) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.446675 0.486895 0.888431 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3482(3) 0.6333(3) 0.7940(2) 0.0305(7) Uani 1 1 d . . . . .
H30 H 0.300546 0.661879 0.843600 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3306(3) 0.6966(3) 0.6954(2) 0.0317(8) Uani 1 1 d . . . . .
C32 C 0.4027(3) 0.6512(3) 0.6261(2) 0.0331(8) Uani 1 1 d . . . . .
H32 H 0.394219 0.692750 0.557754 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4868(3) 0.5454(3) 0.6571(2) 0.0264(7) Uani 1 1 d . . . . .
H33 H 0.534570 0.514623 0.608680 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2373(4) 0.8124(3) 0.6692(3) 0.0563(13) Uani 1 1 d . . . . .
H34A H 0.171801 0.813618 0.714220 0.068 Uiso 1 1 calc R U . . .
H34B H 0.269257 0.861461 0.681459 0.068 Uiso 1 1 calc R U . . .
C35 C 0.1067(3) 0.8282(3) 0.5456(3) 0.0361(8) Uani 1 1 d . . . . .
C46 C 0.2359(4) 0.9275(3) 0.4985(4) 0.0485(11) Uani 1 1 d . . . . .
Br1A Br -0.09033(16) 1.06742(17) 0.10789(14) 0.0424(3) Uani 0.658(5) 1 d . . P
A 1
O5A O 0.0708(6) 0.7698(5) 0.5968(4) 0.0422(14) Uani 0.658(5) 1 d . . P A 1
O6A O 0.3202(4) 0.9369(4) 0.5397(4) 0.0446(12) Uani 0.658(5) 1 d . . P A 1
C36A C 0.0609(6) 0.8882(6) 0.4344(6) 0.0230(15) Uani 0.658(5) 1 d . . P A 1
C37A C -0.0249(4) 0.8710(4) 0.4006(4) 0.0281(12) Uani 0.658(5) 1 d . . P A 1
H37A H -0.053383 0.820271 0.443843 0.034 Uiso 0.658(5) 1 calc R U P A 1
C38A C -0.0709(19) 0.925(2) 0.3058(13) 0.034(4) Uani 0.658(5) 1 d . . P A 1
H38A H -0.133570 0.914774 0.285096 0.041 Uiso 0.658(5) 1 calc R U P A 1
C39A C -0.0269(5) 0.9958(5) 0.2392(5) 0.0271(13) Uani 0.658(5) 1 d . . P A 1
C40A C 0.0606(4) 1.0186(4) 0.2707(4) 0.0248(11) Uani 0.658(5) 1 d . . P A 1
C41A C 0.1063(7) 0.9631(5) 0.3701(4) 0.0217(12) Uani 0.658(5) 1 d . . P A 1
C42A C 0.1946(5) 0.9816(4) 0.4036(4) 0.0257(12) Uani 0.658(5) 1 d . . P A 1
C43A C 0.2378(5) 1.0537(4) 0.3424(4) 0.0320(12) Uani 0.658(5) 1 d . . P A 1
H43A H 0.298152 1.064946 0.366211 0.038 Uiso 0.658(5) 1 calc R U P A 1
C44A C 0.1925(5) 1.1113(4) 0.2439(4) 0.0373(14) Uani 0.658(5) 1 d . . P A 1
H44A H 0.218766 1.163184 0.199508 0.045 Uiso 0.658(5) 1 calc R U P A 1
C45A C 0.1067(15) 1.0861(13) 0.2171(11) 0.040(4) Uani 0.658(5) 1 d . . P A 1
H45A H 0.077015 1.122893 0.150433 0.048 Uiso 0.658(5) 1 calc R U P A 1
Br1B Br -0.0737(3) 1.0975(3) 0.0919(2) 0.0347(5) Uani 0.342(5) 1 d . . P A 2
O5B O 0.0930(10) 0.7551(9) 0.6388(7) 0.032(2) Uani 0.342(5) 1 d . . P A 2
O6B O 0.2931(7) 0.9632(7) 0.4846(7) 0.0346(19) Uani 0.342(5) 1 d . . P A 2
C36B C 0.0424(12) 0.8574(11) 0.4687(10) 0.022(3) Uani 0.342(5) 1 d . . P A 2
C37B C -0.0444(8) 0.8219(8) 0.4655(8) 0.032(2) Uani 0.342(5) 1 d . . P A 2
H37B H -0.058734 0.772801 0.523733 0.038 Uiso 0.342(5) 1 calc R U P A 2
C38B C -0.1110(8) 0.8568(8) 0.3788(7) 0.031(2) Uani 0.342(5) 1 d . . P A 2
H38B H -0.173041 0.834906 0.379469 0.038 Uiso 0.342(5) 1 calc R U P A 2
C39B C -0.086(3) 0.925(3) 0.290(2) 0.019(4) Uani 0.342(5) 1 d . . P A 2
H39B H -0.124357 0.940522 0.228562 0.022 Uiso 0.342(5) 1 calc R U P A 2
C40B C -0.0049(9) 0.9693(9) 0.2915(10) 0.026(2) Uani 0.342(5) 1 d . . P A 2
C41B C 0.0650(11) 0.9306(11) 0.3836(9) 0.018(2) Uani 0.342(5) 1 d . . P A 2
C42B C 0.1497(12) 0.9714(8) 0.3858(8) 0.016(2) Uani 0.342(5) 1 d . U P A 2
C43B C 0.1654(8) 1.0452(8) 0.3045(7) 0.028(2) Uani 0.342(5) 1 d . . P A 2
H43B H 0.224636 1.068366 0.310518 0.034 Uiso 0.342(5) 1 calc R U P A 2
C44B C 0.100(2) 1.097(2) 0.203(2) 0.015(4) Uani 0.342(5) 1 d . U P A 2
H44B H 0.109640 1.150947 0.146955 0.018 Uiso 0.342(5) 1 calc R U P A 2
C45B C 0.0184(9) 1.0442(8) 0.2115(8) 0.027(2) Uani 0.342(5) 1 d . . P A 2
H3O H 0.582390 0.317510 0.983880 0.082(16) Uiso 1 1 d . . . . .
H1O H 0.682590 0.328691 0.618501 0.091(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2270(9) . ?
Co1 N1 1.889(2) . ?
Co1 N2 1.897(3) . ?
Co1 N3 1.890(2) . ?
Co1 N4 1.895(3) . ?
Co1 N5 1.969(2) . ?
O1 N1 1.347(3) . ?
O1 H1O 0.979(2) . ?
O2 N2 1.334(3) . ?
O3 N3 1.348(3) . ?
O3 H3O 0.970(2) . ?
O4 N4 1.347(3) . ?
N1 C1 1.292(4) . ?
N2 C8 1.303(4) . ?
N3 C15 1.293(4) . ?
N4 C22 1.306(4) . ?
N5 C29 1.346(4) . ?
N5 C33 1.342(4) . ?
N6 C34 1.459(4) . ?
N6 C35 1.381(4) . ?
N6 C46 1.399(5) . ?
C1 C2 1.485(4) . ?
C1 C8 1.471(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.395(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.481(4) . ?
C9 C10 1.397(4) . ?
C9 C14 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(4) . ?
C15 C22 1.476(4) . ?
C16 C17 1.380(4) . ?
C16 C21 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.470(4) . ?
C23 C24 1.398(4) . ?
C23 C28 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.372(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 C32 1.386(4) . ?
C31 C34 1.509(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5A 1.126(7) . ?
C35 C36A 1.572(9) . ?
C35 O5B 1.440(10) . ?
C35 C36B 1.279(15) . ?
C46 O6A 1.334(6) . ?
C46 C42A 1.351(7) . ?
C46 O6B 1.010(8) . ?
C46 C42B 1.814(14) . ?
Br1A C39A 1.888(7) . ?
C36A C37A 1.361(8) . ?
C36A C41A 1.431(9) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.368(19) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.39(2) . ?
C39A C40A 1.414(8) . ?
C40A C41A 1.423(8) . ?
C40A C45A 1.312(16) . ?
C41A C42A 1.399(8) . ?
C42A C43A 1.372(8) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.413(7) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.388(17) . ?
C45A H45A 0.9500 . ?
Br1B C45B 1.914(12) . ?
C36B C37B 1.388(16) . ?
C36B C41B 1.408(15) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.394(14) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.42(4) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.41(4) . ?
C40B C41B 1.472(17) . ?
C40B C45B 1.384(16) . ?
C41B C42B 1.411(16) . ?
C42B C43B 1.345(14) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.54(3) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.47(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 90.92(8) . . ?
N1 Co1 N2 81.35(11) . . ?
N1 Co1 N3 179.68(11) . . ?
N1 Co1 N4 98.55(11) . . ?
N1 Co1 N5 90.19(10) . . ?
N2 Co1 Cl1 88.92(8) . . ?
N2 Co1 N5 90.61(10) . . ?
N3 Co1 Cl1 88.95(8) . . ?
N3 Co1 N2 98.94(10) . . ?
N3 Co1 N4 81.16(10) . . ?
N3 Co1 N5 89.94(10) . . ?
N4 Co1 Cl1 89.75(8) . . ?
N4 Co1 N2 178.66(11) . . ?
N4 Co1 N5 90.73(10) . . ?
N5 Co1 Cl1 178.71(7) . . ?
N1 O1 H1O 96.12(19) . . ?
N3 O3 H3O 101.78(19) . . ?
O1 N1 Co1 121.70(19) . . ?
C1 N1 Co1 116.7(2) . . ?
C1 N1 O1 121.5(2) . . ?
O2 N2 Co1 121.12(18) . . ?
C8 N2 Co1 116.6(2) . . ?
C8 N2 O2 122.3(2) . . ?
O3 N3 Co1 122.28(18) . . ?
C15 N3 Co1 117.0(2) . . ?
C15 N3 O3 120.7(2) . . ?
O4 N4 Co1 122.02(18) . . ?
C22 N4 Co1 117.2(2) . . ?
C22 N4 O4 120.7(2) . . ?
C29 N5 Co1 120.8(2) . . ?
C33 N5 Co1 121.6(2) . . ?
C33 N5 C29 117.6(3) . . ?
C35 N6 C34 116.9(3) . . ?
C35 N6 C46 125.5(3) . . ?
C46 N6 C34 117.6(4) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 C8 113.0(3) . . ?
C8 C1 C2 124.7(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 C7 120.1(3) . . ?
C7 C2 C1 118.8(3) . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C1 112.1(3) . . ?
N2 C8 C9 123.9(3) . . ?
C1 C8 C9 124.0(3) . . ?
C10 C9 C8 119.7(3) . . ?
C14 C9 C8 121.2(3) . . ?
C14 C9 C10 119.1(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C15 C16 121.8(3) . . ?
N3 C15 C22 113.1(3) . . ?
C22 C15 C16 125.1(3) . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 C21 119.4(3) . . ?
C21 C16 C15 121.4(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.7(3) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N4 C22 C15 111.5(3) . . ?
N4 C22 C23 124.0(3) . . ?
C23 C22 C15 124.5(3) . . ?
C24 C23 C22 120.8(3) . . ?
C28 C23 C22 120.2(3) . . ?
C28 C23 C24 119.0(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
N5 C29 H29 118.7 . . ?
N5 C29 C30 122.7(3) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C34 118.6(3) . . ?
C32 C31 C34 123.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
N5 C33 C32 122.7(3) . . ?
N5 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
N6 C34 C31 114.6(3) . . ?
N6 C34 H34A 108.6 . . ?
N6 C34 H34B 108.6 . . ?
C31 C34 H34A 108.6 . . ?
C31 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
N6 C35 C36A 111.1(4) . . ?
N6 C35 O5B 104.1(5) . . ?
O5A C35 N6 128.2(5) . . ?
O5A C35 C36A 120.7(5) . . ?
C36B C35 N6 134.0(6) . . ?
C36B C35 O5B 121.8(8) . . ?
N6 C46 C42B 103.1(5) . . ?
O6A C46 N6 111.8(4) . . ?
O6A C46 C42A 124.6(5) . . ?
C42A C46 N6 123.6(5) . . ?
O6B C46 N6 148.2(7) . . ?
O6B C46 C42B 108.7(8) . . ?
C37A C36A C35 119.4(7) . . ?
C37A C36A C41A 120.3(7) . . ?
C41A C36A C35 120.3(5) . . ?
C36A C37A H37A 119.4 . . ?
C36A C37A C38A 121.3(11) . . ?
C38A C37A H37A 119.4 . . ?
C37A C38A H38A 119.7 . . ?
C37A C38A C39A 120.6(15) . . ?
C39A C38A H38A 119.7 . . ?
C38A C39A Br1A 119.7(8) . . ?
C38A C39A C40A 120.5(9) . . ?
C40A C39A Br1A 119.8(5) . . ?
C39A C40A C41A 118.2(6) . . ?
C45A C40A C39A 126.8(9) . . ?
C45A C40A C41A 115.0(9) . . ?
C40A C41A C36A 119.0(7) . . ?
C42A C41A C36A 121.0(6) . . ?
C42A C41A C40A 120.0(7) . . ?
C46 C42A C41A 118.4(5) . . ?
C46 C42A C43A 120.4(6) . . ?
C43A C42A C41A 121.1(6) . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0(5) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 122.7 . . ?
C45A C44A C43A 114.6(7) . . ?
C45A C44A H44A 122.7 . . ?
C40A C45A C44A 129.3(12) . . ?
C40A C45A H45A 115.4 . . ?
C44A C45A H45A 115.4 . . ?
C35 C36B C37B 124.4(11) . . ?
C35 C36B C41B 115.2(11) . . ?
C37B C36B C41B 120.4(14) . . ?
C36B C37B H37B 119.3 . . ?
C36B C37B C38B 121.4(11) . . ?
C38B C37B H37B 119.3 . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0(17) . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 120(2) . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C41B 118.5(18) . . ?
C45B C40B C39B 124.9(18) . . ?
C45B C40B C41B 116.5(12) . . ?
C36B C41B C40B 119.1(15) . . ?
C36B C41B C42B 121.6(11) . . ?
C42B C41B C40B 119.3(13) . . ?
C41B C42B C46 120.5(8) . . ?
C43B C42B C46 119.4(12) . . ?
C43B C42B C41B 120.1(13) . . ?
C42B C43B H43B 115.9 . . ?
C42B C43B C44B 128.2(13) . . ?
C44B C43B H43B 115.9 . . ?
C43B C44B H44B 127.4 . . ?
C45B C44B C43B 105.2(16) . . ?
C45B C44B H44B 127.4 . . ?
C40B C45B Br1B 117.0(10) . . ?
C40B C45B C44B 130.7(15) . . ?
C44B C45B Br1B 112.2(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 175.6(2) . . . . ?
Co1 N1 C1 C8 -4.2(3) . . . . ?
Co1 N2 C8 C1 0.4(3) . . . . ?
Co1 N2 C8 C9 179.3(2) . . . . ?
Co1 N3 C15 C16 179.9(2) . . . . ?
Co1 N3 C15 C22 -1.3(3) . . . . ?
Co1 N4 C22 C15 1.2(3) . . . . ?
Co1 N4 C22 C23 -178.0(2) . . . . ?
Co1 N5 C29 C30 -179.0(2) . . . . ?
Co1 N5 C33 C32 -179.9(3) . . . . ?
Cl1 Co1 N1 O1 -89.6(2) . . . . ?
Cl1 Co1 N1 C1 92.3(2) . . . . ?
Cl1 Co1 N2 O2 87.0(2) . . . . ?
Cl1 Co1 N2 C8 -93.1(2) . . . . ?
Cl1 Co1 N3 O3 -87.3(2) . . . . ?
Cl1 Co1 N3 C15 91.4(2) . . . . ?
Cl1 Co1 N4 O4 90.9(2) . . . . ?
Cl1 Co1 N4 C22 -90.4(2) . . . . ?
O1 N1 C1 C2 -2.5(4) . . . . ?
O1 N1 C1 C8 177.7(2) . . . . ?
O2 N2 C8 C1 -179.7(2) . . . . ?
O2 N2 C8 C9 -0.8(4) . . . . ?
O3 N3 C15 C16 -1.3(4) . . . . ?
O3 N3 C15 C22 177.5(2) . . . . ?
O4 N4 C22 C15 179.8(2) . . . . ?
O4 N4 C22 C23 0.7(4) . . . . ?
N1 Co1 N2 O2 178.0(2) . . . . ?
N1 Co1 N2 C8 -2.0(2) . . . . ?
N1 Co1 N4 O4 0.0(2) . . . . ?
N1 Co1 N4 C22 178.7(2) . . . . ?
N1 C1 C2 C3 114.7(4) . . . . ?
N1 C1 C2 C7 -65.3(4) . . . . ?
N1 C1 C8 N2 2.4(4) . . . . ?
N1 C1 C8 C9 -176.4(3) . . . . ?
N2 Co1 N1 O1 -178.4(2) . . . . ?
N2 Co1 N1 C1 3.5(2) . . . . ?
N2 Co1 N3 O3 1.4(2) . . . . ?
N2 Co1 N3 C15 -179.8(2) . . . . ?
N2 C8 C9 C10 -44.5(4) . . . . ?
N2 C8 C9 C14 135.0(3) . . . . ?
N3 Co1 N2 O2 -1.8(2) . . . . ?
N3 Co1 N2 C8 178.1(2) . . . . ?
N3 Co1 N4 O4 179.9(2) . . . . ?
N3 Co1 N4 C22 -1.5(2) . . . . ?
N3 C15 C16 C17 -74.9(4) . . . . ?
N3 C15 C16 C21 103.1(4) . . . . ?
N3 C15 C22 N4 0.1(4) . . . . ?
N3 C15 C22 C23 179.2(3) . . . . ?
N4 Co1 N1 O1 0.3(2) . . . . ?
N4 Co1 N1 C1 -177.8(2) . . . . ?
N4 Co1 N3 O3 -177.3(2) . . . . ?
N4 Co1 N3 C15 1.5(2) . . . . ?
N4 C22 C23 C24 132.3(3) . . . . ?
N4 C22 C23 C28 -45.4(4) . . . . ?
N5 Co1 N1 O1 91.0(2) . . . . ?
N5 Co1 N1 C1 -87.1(2) . . . . ?
N5 Co1 N2 O2 -91.8(2) . . . . ?
N5 Co1 N2 C8 88.1(2) . . . . ?
N5 Co1 N3 O3 92.0(2) . . . . ?
N5 Co1 N3 C15 -89.2(2) . . . . ?
N5 Co1 N4 O4 -90.3(2) . . . . ?
N5 Co1 N4 C22 88.4(2) . . . . ?
N5 C29 C30 C31 -0.9(5) . . . . ?
N6 C35 C36A C37A -179.3(4) . . . . ?
N6 C35 C36A C41A -1.4(6) . . . . ?
N6 C35 C36B C37B -176.4(7) . . . . ?
N6 C35 C36B C41B 3.6(17) . . . . ?
N6 C46 C42A C41A -2.3(7) . . . . ?
N6 C46 C42A C43A 177.0(4) . . . . ?
N6 C46 C42B C41B -1.3(9) . . . . ?
N6 C46 C42B C43B 177.3(8) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
C1 C8 C9 C10 134.2(3) . . . . ?
C1 C8 C9 C14 -46.3(4) . . . . ?
C2 C1 C8 N2 -177.3(3) . . . . ?
C2 C1 C8 C9 3.8(5) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C3 C2 C7 C6 1.9(5) . . . . ?
C3 C4 C5 C6 3.2(8) . . . . ?
C4 C5 C6 C7 -2.0(7) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C8 C1 C2 C3 -65.6(5) . . . . ?
C8 C1 C2 C7 114.4(4) . . . . ?
C8 C9 C10 C11 -178.7(3) . . . . ?
C8 C9 C14 C13 179.3(3) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C14 C9 C10 C11 1.7(5) . . . . ?
C15 C16 C17 C18 178.8(3) . . . . ?
C15 C16 C21 C20 -177.0(3) . . . . ?
C15 C22 C23 C24 -46.8(4) . . . . ?
C15 C22 C23 C28 135.5(3) . . . . ?
C16 C15 C22 N4 178.8(3) . . . . ?
C16 C15 C22 C23 -2.1(5) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C17 C16 C21 C20 1.0(5) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C19 C20 C21 C16 -1.2(6) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C22 C15 C16 C17 106.4(4) . . . . ?
C22 C15 C16 C21 -75.5(4) . . . . ?
C22 C23 C24 C25 -177.2(3) . . . . ?
C22 C23 C28 C27 178.1(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C23 -0.9(5) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
C29 N5 C33 C32 0.3(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C29 C30 C31 C34 -178.0(4) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C30 C31 C34 N6 -156.5(4) . . . . ?
C31 C32 C33 N5 -1.3(5) . . . . ?
C32 C31 C34 N6 25.8(6) . . . . ?
C33 N5 C29 C30 0.8(5) . . . . ?
C34 N6 C35 O5A -4.9(6) . . . . ?
C34 N6 C35 C36A 176.0(3) . . . . ?
C34 N6 C35 O5B -2.5(6) . . . . ?
C34 N6 C35 C36B 173.5(9) . . . . ?
C34 N6 C46 O6A 4.4(5) . . . . ?
C34 N6 C46 C42A -174.0(4) . . . . ?
C34 N6 C46 O6B 6.1(12) . . . . ?
C34 N6 C46 C42B -175.2(4) . . . . ?
C34 C31 C32 C33 178.9(4) . . . . ?
C35 N6 C34 C31 82.9(5) . . . . ?
C35 N6 C46 O6A -178.4(3) . . . . ?
C35 N6 C46 C42A 3.2(6) . . . . ?
C35 N6 C46 O6B -176.7(11) . . . . ?
C35 N6 C46 C42B 2.0(5) . . . . ?
C35 C36A C37A C38A 177.0(11) . . . . ?
C35 C36A C41A C40A -178.1(4) . . . . ?
C35 C36A C41A C42A 2.2(8) . . . . ?
C35 C36B C37B C38B -179.7(10) . . . . ?
C35 C36B C41B C40B -179.7(8) . . . . ?
C35 C36B C41B C42B -2.5(18) . . . . ?
C46 N6 C34 C31 -99.6(4) . . . . ?
C46 N6 C35 O5A 177.9(5) . . . . ?
C46 N6 C35 C36A -1.2(5) . . . . ?
C46 N6 C35 O5B -179.7(5) . . . . ?
C46 N6 C35 C36B -3.7(10) . . . . ?
C46 C42A C43A C44A -178.9(5) . . . . ?
C46 C42B C43B C44B -177.6(15) . . . . ?
Br1A C39A C40A C41A 180.0(4) . . . . ?
Br1A C39A C40A C45A -0.8(12) . . . . ?
O5A C35 C36A C37A 1.5(8) . . . . ?
O5A C35 C36A C41A 179.5(6) . . . . ?
O6A C46 C42A C41A 179.5(4) . . . . ?
O6A C46 C42A C43A -1.2(7) . . . . ?
C36A C37A C38A C39A 3(2) . . . . ?
C36A C41A C42A C46 -0.3(8) . . . . ?
C36A C41A C42A C43A -179.6(5) . . . . ?
C37A C36A C41A C40A -0.2(8) . . . . ?
C37A C36A C41A C42A -179.9(5) . . . . ?
C37A C38A C39A Br1A 178.8(11) . . . . ?
C37A C38A C39A C40A -5(2) . . . . ?
C38A C39A C40A C41A 3.4(13) . . . . ?
C38A C39A C40A C45A -177.4(15) . . . . ?
C39A C40A C41A C36A -1.0(7) . . . . ?
C39A C40A C41A C42A 178.7(5) . . . . ?
C39A C40A C45A C44A -179.8(11) . . . . ?
C40A C41A C42A C46 180.0(4) . . . . ?
C40A C41A C42A C43A 0.7(8) . . . . ?
C41A C36A C37A C38A -0.9(13) . . . . ?
C41A C40A C45A C44A -1(2) . . . . ?
C41A C42A C43A C44A 0.4(8) . . . . ?
C42A C43A C44A C45A -1.4(11) . . . . ?
C43A C44A C45A C40A 2(2) . . . . ?
C45A C40A C41A C36A 179.7(9) . . . . ?
C45A C40A C41A C42A -0.6(11) . . . . ?
O5B C35 C36B C37B -1.0(17) . . . . ?
O5B C35 C36B C41B 179.0(9) . . . . ?
O6B C46 C42B C41B 177.9(9) . . . . ?
O6B C46 C42B C43B -3.4(11) . . . . ?
C36B C37B C38B C39B 4(2) . . . . ?
C36B C41B C42B C46 1.7(15) . . . . ?
C36B C41B C42B C43B -176.9(11) . . . . ?
C37B C36B C41B C40B 0.3(18) . . . . ?
C37B C36B C41B C42B 177.5(10) . . . . ?
C37B C38B C39B C40B -8(4) . . . . ?
C38B C39B C40B C41B 9(3) . . . . ?
C38B C39B C40B C45B -173.9(17) . . . . ?
C39B C40B C41B C36B -5(2) . . . . ?
C39B C40B C41B C42B 177.8(18) . . . . ?
C39B C40B C45B Br1B 4(2) . . . . ?
C39B C40B C45B C44B 180(2) . . . . ?
C40B C41B C42B C46 179.0(7) . . . . ?
C40B C41B C42B C43B 0.4(14) . . . . ?
C41B C36B C37B C38B 0.3(18) . . . . ?
C41B C40B C45B Br1B -178.8(7) . . . . ?
C41B C40B C45B C44B -3(2) . . . . ?
C41B C42B C43B C44B 1(2) . . . . ?
C42B C43B C44B C45B -3(2) . . . . ?
C43B C44B C45B Br1B 179.8(11) . . . . ?
C43B C44B C45B C40B 4(3) . . . . ?
C45B C40B C41B C36B 177.7(10) . . . . ?
C45B C40B C41B C42B 0.4(13) . . . . ?

_shelx_SHELXL_version_number     2018/3
####################################################################### 
# 
# 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_JK250_sq
_database_code_depnum_ccdc_archive 'CCDC 2263318'
loop_
_audit_author_name
_audit_author_address
'Prem Lama'
;CSIR, Institute of Petroleum, Dehradun, India
India
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 Cl Co N6 O6'
_chemical_formula_sum            'C46 H34 Cl Co N6 O6'
_chemical_formula_weight         861.17
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0461(5)
_cell_length_b                   13.7395(6)
_cell_length_c                   14.2433(6)
_cell_angle_alpha                71.8550(10)
_cell_angle_beta                 83.2580(10)
_cell_angle_gamma                65.9430(10)
_cell_volume                     2215.24(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7123
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6236
_reflns_number_total             7795
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+2.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.043) H4(0.065) H5(0.061) H6(0.061) H7(0.044) H10(0.031)
 H11(0.038) H12(0.038) H13(0.037) H14(0.03) H17(0.03) H18(0.036) H19(0.047)
 H20(0.055) H21(0.044) H24(0.027) H25(0.031) H26(0.033) H27(0.032) H28(0.028)
 H29(0.038) H30(0.043) H32(0.028) H33(0.027) H34A(0.034) H34B(0.034) H37(0.037)
 H38(0.042) H39(0.038) H41(0.036) H42(0.035) H43(0.03)
 Fixed X: H3A(0.478451) H4(0.387451) H5(0.274912) H6(0.25674) H7(0.347939)
 H10(0.452758) H11(0.31797) H12(0.136922) H13(0.092427) H14(0.227193)
 H17(0.662241) H18(0.748675) H19(0.920001) H20(1.007568) H21(0.924625)
 H24(0.807045) H25(0.945954) H26(1.084229) H27(1.080923) H28(0.939105)
 H29(0.433769) H30(0.28779) H32(0.371189) H33(0.513983) H34A(0.156128)
 H34B(0.246029) H37(-0.060456) H38(-0.142651) H39(-0.085724) H41(0.02965)
 H42(0.163586) H43(0.247733) H1(0.64987) H3(0.56556)
 Fixed Y: H3A(0.085667) H4(0.052881) H5(0.200288) H6(0.379723) H7(0.413853)
 H10(0.090067) H11(0.01955) H12(0.103854) H13(0.257634) H14(0.327818)
 H17(0.58297) H18(0.623378) H19(0.494273) H20(0.325222) H21(0.284133)
 H24(0.592725) H25(0.657127) H26(0.560487) H27(0.402137) H28(0.340576)
 H29(0.495285) H30(0.667031) H32(0.700854) H33(0.527058) H34A(0.815924)
 H34B(0.870904) H37(0.783217) H38(0.853928) H39(0.973754) H41(1.089974)
 H42(1.145388) H43(1.070462) H1(0.358941) H3(0.31499)
 Fixed Z: H3A(0.693617) H4(0.581469) H5(0.456184) H6(0.438702) H7(0.547694)
 H10(0.964191) H11(1.035985) H12(0.968714) H13(0.828738) H14(0.75432)
 H17(0.937944) H18(1.047212) H19(1.120572) H20(1.084672) H21(0.972853)
 H24(0.780631) H25(0.707184) H26(0.611499) H27(0.586309) H28(0.654661)
 H29(0.887077) H30(0.846875) H32(0.559518) H33(0.6065) H34A(0.71921)
 H34B(0.682054) H37(0.487549) H38(0.33065) H39(0.204124) H41(0.147155)
 H42(0.18243) H43(0.339204) H1(0.601221) H3(0.97932)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.60275(3) 0.34222(3) 0.78746(3) 0.01780(11) Uani 1 1 d . . . . .
Cl1 Cl 0.73194(6) 0.16872(6) 0.82779(5) 0.02302(17) Uani 1 1 d . . . . .
O1 O 0.59606(17) 0.33022(16) 0.59301(13) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.48168(18) 0.27515(16) 0.95548(13) 0.0228(5) Uani 1 1 d . . . . .
O3 O 0.61539(18) 0.34876(17) 0.98446(13) 0.0237(5) Uani 1 1 d . . . . .
O4 O 0.73422(17) 0.39811(17) 0.62155(13) 0.0224(4) Uani 1 1 d . . . . .
O5 O 0.0722(2) 0.75176(18) 0.62335(16) 0.0369(6) Uani 1 1 d . . . . .
O6 O 0.28763(18) 0.95249(17) 0.51912(15) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.55262(19) 0.31364(18) 0.68350(16) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.4967(2) 0.28716(18) 0.85868(16) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.6548(2) 0.36980(19) 0.89147(16) 0.0206(5) Uani 1 1 d . . . . .
N4 N 0.7132(2) 0.39282(19) 0.71746(16) 0.0193(5) Uani 1 1 d . . . . .
N5 N 0.4867(2) 0.49406(19) 0.75082(16) 0.0203(5) Uani 1 1 d . . . . .
N6 N 0.1751(2) 0.85658(19) 0.57132(17) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.4730(2) 0.2771(2) 0.70419(19) 0.0159(6) Uani 1 1 d . . . . .
C2 C 0.4211(2) 0.2534(2) 0.63156(19) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.4333(3) 0.1459(3) 0.6417(2) 0.0359(8) Uani 1 1 d . . . . .
H3A H 0.478451 0.085667 0.693617 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3789(4) 0.1267(4) 0.5752(3) 0.0541(12) Uani 1 1 d . . . . .
H4 H 0.387451 0.052881 0.581469 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3129(3) 0.2137(4) 0.5007(3) 0.0510(12) Uani 1 1 d . . . . .
H5 H 0.274912 0.200288 0.456184 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3019(3) 0.3196(4) 0.4907(3) 0.0512(11) Uani 1 1 d . . . . .
H6 H 0.256740 0.379723 0.438702 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3558(3) 0.3399(3) 0.5555(2) 0.0363(8) Uani 1 1 d . . . . .
H7 H 0.347939 0.413853 0.547694 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4398(2) 0.2607(2) 0.80876(19) 0.0169(6) Uani 1 1 d . . . . .
C9 C 0.3535(2) 0.2161(2) 0.85197(19) 0.0183(6) Uani 1 1 d . . . . .
C10 C 0.3794(3) 0.1243(2) 0.9361(2) 0.0257(7) Uani 1 1 d . . . . .
H10 H 0.452758 0.090067 0.964191 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2993(3) 0.0825(3) 0.9790(2) 0.0321(7) Uani 1 1 d . . . . .
H11 H 0.317970 0.019550 1.035985 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1922(3) 0.1321(3) 0.9392(2) 0.0319(7) Uani 1 1 d . . . . .
H12 H 0.136922 0.103854 0.968714 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1661(3) 0.2233(3) 0.8561(2) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.092427 0.257634 0.828738 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2461(3) 0.2655(3) 0.8118(2) 0.0247(7) Uani 1 1 d . . . . .
H14 H 0.227193 0.327818 0.754320 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7333(3) 0.4074(2) 0.8705(2) 0.0208(6) Uani 1 1 d . . . . .
C16 C 0.7852(3) 0.4303(2) 0.9442(2) 0.0228(6) Uani 1 1 d . . . . .
C17 C 0.7329(3) 0.5306(3) 0.9671(2) 0.0250(7) Uani 1 1 d . . . . .
H17 H 0.662241 0.582970 0.937944 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7839(3) 0.5543(3) 1.0324(2) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.748675 0.623378 1.047212 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8855(3) 0.4779(3) 1.0756(2) 0.0396(9) Uani 1 1 d . . . . .
H19 H 0.920001 0.494273 1.120572 0.047 Uiso 1 1 calc R U . . .
C20 C 0.9376(4) 0.3777(3) 1.0541(3) 0.0462(10) Uani 1 1 d . . . . .
H20 H 1.007568 0.325222 1.084672 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8884(3) 0.3529(3) 0.9880(2) 0.0366(8) Uani 1 1 d . . . . .
H21 H 0.924625 0.284133 0.972853 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7688(3) 0.4216(2) 0.76627(19) 0.0200(6) Uani 1 1 d . . . . .
C23 C 0.8588(2) 0.4605(2) 0.72437(19) 0.0196(6) Uani 1 1 d . . . . .
C24 C 0.8619(3) 0.5545(2) 0.7403(2) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.807045 0.592725 0.780631 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9450(3) 0.5922(3) 0.6974(2) 0.0255(7) Uani 1 1 d . . . . .
H25 H 0.945954 0.657127 0.707184 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0268(3) 0.5351(3) 0.6402(2) 0.0273(7) Uani 1 1 d . . . . .
H26 H 1.084229 0.560487 0.611499 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0246(3) 0.4414(3) 0.6251(2) 0.0267(7) Uani 1 1 d . . . . .
H27 H 1.080923 0.402137 0.586309 0.032 Uiso 1 1 calc R U . . .
C28 C 0.9408(2) 0.4044(2) 0.6662(2) 0.0229(6) Uani 1 1 d . . . . .
H28 H 0.939105 0.340576 0.654661 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4200(3) 0.5375(2) 0.8195(2) 0.0319(8) Uani 1 1 d . . . . .
H29 H 0.433769 0.495285 0.887077 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3333(3) 0.6398(3) 0.7961(2) 0.0359(8) Uani 1 1 d . . . . .
H30 H 0.287790 0.667031 0.846875 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3115(3) 0.7038(2) 0.6983(2) 0.0269(7) Uani 1 1 d . . . . .
C32 C 0.3821(3) 0.6594(2) 0.6274(2) 0.0234(6) Uani 1 1 d . . . . .
H32 H 0.371189 0.700854 0.559518 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4670(3) 0.5561(2) 0.6558(2) 0.0227(6) Uani 1 1 d . . . . .
H33 H 0.513983 0.527058 0.606500 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2186(3) 0.8171(2) 0.6727(2) 0.0285(7) Uani 1 1 d . . . . .
H34A H 0.156128 0.815924 0.719210 0.034 Uiso 1 1 calc R U . . .
H34B H 0.246029 0.870904 0.682054 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0956(3) 0.8189(2) 0.5549(2) 0.0261(7) Uani 1 1 d . . . . .
C36 C 0.0456(3) 0.8635(2) 0.4559(2) 0.0252(7) Uani 1 1 d . . . . .
C37 C -0.0369(3) 0.8332(3) 0.4365(3) 0.0309(7) Uani 1 1 d . . . . .
H37 H -0.060456 0.783217 0.487549 0.037 Uiso 1 1 calc R U . . .
C38 C -0.0859(3) 0.8752(3) 0.3428(3) 0.0348(8) Uani 1 1 d . . . . .
H38 H -0.142651 0.853928 0.330650 0.042 Uiso 1 1 calc R U . . .
C39 C -0.0529(3) 0.9470(3) 0.2681(3) 0.0314(7) Uani 1 1 d . . . . .
H39 H -0.085724 0.973754 0.204124 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0298(2) 0.9817(2) 0.2854(2) 0.0254(7) Uani 1 1 d . . . . .
C41 C 0.0627(3) 1.0599(3) 0.2113(2) 0.0302(7) Uani 1 1 d . . . . .
H41 H 0.029650 1.089974 0.147155 0.036 Uiso 1 1 calc R U . . .
C42 C 0.1424(3) 1.0925(2) 0.2321(2) 0.0291(7) Uani 1 1 d . . . . .
H42 H 0.163586 1.145388 0.182430 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1922(2) 1.0482(2) 0.3261(2) 0.0253(7) Uani 1 1 d . . . . .
H43 H 0.247733 1.070462 0.339204 0.030 Uiso 1 1 calc R U . . .
C44 C 0.1619(2) 0.9730(2) 0.3995(2) 0.0208(6) Uani 1 1 d . . . . .
C45 C 0.0795(2) 0.9389(2) 0.3805(2) 0.0215(6) Uani 1 1 d . . . . .
C46 C 0.2146(2) 0.9288(2) 0.4987(2) 0.0227(6) Uani 1 1 d . . . . .
H1 H 0.649870 0.358941 0.601221 0.13(2) Uiso 1 1 d . . . . .
H3 H 0.565560 0.314990 0.979320 0.067(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2253(8) . ?
Co1 N1 1.890(2) . ?
Co1 N2 1.887(2) . ?
Co1 N3 1.896(2) . ?
Co1 N4 1.898(2) . ?
Co1 N5 1.962(2) . ?
O1 N1 1.336(3) . ?
O1 H1 0.9675(19) . ?
O2 N2 1.337(3) . ?
O3 N3 1.351(3) . ?
O3 H3 0.9600(19) . ?
O4 N4 1.347(3) . ?
O5 C35 1.223(4) . ?
O6 C46 1.215(4) . ?
N1 C1 1.295(3) . ?
N2 C8 1.302(3) . ?
N3 C15 1.291(4) . ?
N4 C22 1.300(3) . ?
N5 C29 1.346(4) . ?
N5 C33 1.345(4) . ?
N6 C34 1.468(4) . ?
N6 C35 1.403(4) . ?
N6 C46 1.404(4) . ?
C1 C2 1.479(4) . ?
C1 C8 1.475(4) . ?
C2 C3 1.382(4) . ?
C2 C7 1.379(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.478(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.485(4) . ?
C15 C22 1.480(4) . ?
C16 C17 1.390(4) . ?
C16 C21 1.396(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.473(4) . ?
C23 C24 1.396(4) . ?
C23 C28 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.366(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 C32 1.395(4) . ?
C31 C34 1.496(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.463(4) . ?
C36 C37 1.384(4) . ?
C36 C45 1.412(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.417(4) . ?
C40 C41 1.420(4) . ?
C40 C45 1.414(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(4) . ?
C44 C45 1.417(4) . ?
C44 C46 1.479(4) . ?

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
N1 Co1 Cl1 89.45(7) . . ?
N1 Co1 N3 179.31(11) . . ?
N1 Co1 N4 98.46(9) . . ?
N1 Co1 N5 89.45(10) . . ?
N2 Co1 Cl1 88.67(7) . . ?
N2 Co1 N1 81.77(9) . . ?
N2 Co1 N3 98.62(10) . . ?
N2 Co1 N4 178.10(10) . . ?
N2 Co1 N5 90.55(10) . . ?
N3 Co1 Cl1 90.00(8) . . ?
N3 Co1 N4 81.13(9) . . ?
N3 Co1 N5 91.11(10) . . ?
N4 Co1 Cl1 89.45(7) . . ?
N4 Co1 N5 91.33(10) . . ?
N5 Co1 Cl1 178.73(7) . . ?
N1 O1 H1 100.92(17) . . ?
N3 O3 H3 101.76(17) . . ?
O1 N1 Co1 122.31(16) . . ?
C1 N1 Co1 116.52(18) . . ?
C1 N1 O1 121.2(2) . . ?
O2 N2 Co1 121.64(17) . . ?
C8 N2 Co1 116.48(18) . . ?
C8 N2 O2 121.9(2) . . ?
O3 N3 Co1 122.65(17) . . ?
C15 N3 Co1 116.90(18) . . ?
C15 N3 O3 120.4(2) . . ?
O4 N4 Co1 121.80(17) . . ?
C22 N4 Co1 117.16(18) . . ?
C22 N4 O4 121.0(2) . . ?
C29 N5 Co1 121.03(19) . . ?
C33 N5 Co1 121.22(19) . . ?
C33 N5 C29 117.7(3) . . ?
C35 N6 C34 116.6(2) . . ?
C35 N6 C46 124.9(3) . . ?
C46 N6 C34 118.5(2) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 C8 112.7(2) . . ?
C8 C1 C2 123.3(2) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.8(3) . . ?
C7 C2 C3 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
N2 C8 C1 112.5(2) . . ?
N2 C8 C9 124.1(2) . . ?
C1 C8 C9 123.4(2) . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C8 121.2(2) . . ?
C14 C9 C10 119.2(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C16 123.5(3) . . ?
N3 C15 C22 113.0(2) . . ?
C22 C15 C16 123.5(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 C21 119.9(3) . . ?
C21 C16 C15 120.2(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
N4 C22 C15 111.8(2) . . ?
N4 C22 C23 124.5(2) . . ?
C23 C22 C15 123.7(2) . . ?
C24 C23 C22 120.9(3) . . ?
C28 C23 C22 119.7(2) . . ?
C28 C23 C24 119.4(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
N5 C29 H29 118.7 . . ?
N5 C29 C30 122.7(3) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 117.1(3) . . ?
C30 C31 C34 120.2(3) . . ?
C32 C31 C34 122.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
N5 C33 C32 122.6(3) . . ?
N5 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
N6 C34 C31 114.1(2) . . ?
N6 C34 H34A 108.7 . . ?
N6 C34 H34B 108.7 . . ?
C31 C34 H34A 108.7 . . ?
C31 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
O5 C35 N6 118.5(3) . . ?
O5 C35 C36 124.2(3) . . ?
N6 C35 C36 117.3(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 C45 119.8(3) . . ?
C45 C36 C35 120.3(3) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 122.3(3) . . ?
C45 C40 C39 118.9(3) . . ?
C45 C40 C41 118.8(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 C46 119.8(3) . . ?
C45 C44 C46 120.3(3) . . ?
C36 C45 C40 119.6(3) . . ?
C36 C45 C44 120.6(3) . . ?
C40 C45 C44 119.8(3) . . ?
O6 C46 N6 120.0(3) . . ?
O6 C46 C44 123.5(3) . . ?
N6 C46 C44 116.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 178.1(2) . . . . ?
Co1 N1 C1 C8 -2.3(3) . . . . ?
Co1 N2 C8 C1 1.4(3) . . . . ?
Co1 N2 C8 C9 179.9(2) . . . . ?
Co1 N3 C15 C16 -178.3(2) . . . . ?
Co1 N3 C15 C22 -0.3(3) . . . . ?
Co1 N4 C22 C15 0.5(3) . . . . ?
Co1 N4 C22 C23 178.7(2) . . . . ?
Co1 N5 C29 C30 -175.3(3) . . . . ?
Co1 N5 C33 C32 175.7(2) . . . . ?
Cl1 Co1 N1 O1 -89.01(19) . . . . ?
Cl1 Co1 N1 C1 91.18(19) . . . . ?
Cl1 Co1 N2 O2 87.68(19) . . . . ?
Cl1 Co1 N2 C8 -91.7(2) . . . . ?
Cl1 Co1 N3 O3 -88.3(2) . . . . ?
Cl1 Co1 N3 C15 89.8(2) . . . . ?
Cl1 Co1 N4 O4 88.92(19) . . . . ?
Cl1 Co1 N4 C22 -90.6(2) . . . . ?
O1 N1 C1 C2 -1.7(4) . . . . ?
O1 N1 C1 C8 177.9(2) . . . . ?
O2 N2 C8 C1 -178.0(2) . . . . ?
O2 N2 C8 C9 0.5(4) . . . . ?
O3 N3 C15 C16 -0.1(4) . . . . ?
O3 N3 C15 C22 177.9(2) . . . . ?
O4 N4 C22 C15 -179.0(2) . . . . ?
O4 N4 C22 C23 -0.8(4) . . . . ?
O5 C35 C36 C37 2.6(5) . . . . ?
O5 C35 C36 C45 -178.6(3) . . . . ?
N1 Co1 N2 O2 177.3(2) . . . . ?
N1 Co1 N2 C8 -2.1(2) . . . . ?
N1 Co1 N4 O4 -0.4(2) . . . . ?
N1 Co1 N4 C22 -179.9(2) . . . . ?
N1 C1 C2 C3 114.6(3) . . . . ?
N1 C1 C2 C7 -68.3(4) . . . . ?
N1 C1 C8 N2 0.5(3) . . . . ?
N1 C1 C8 C9 -177.9(2) . . . . ?
N2 Co1 N1 O1 -177.7(2) . . . . ?
N2 Co1 N1 C1 2.4(2) . . . . ?
N2 Co1 N3 O3 0.4(2) . . . . ?
N2 Co1 N3 C15 178.5(2) . . . . ?
N2 C8 C9 C10 -52.1(4) . . . . ?
N2 C8 C9 C14 126.5(3) . . . . ?
N3 Co1 N2 O2 -2.1(2) . . . . ?
N3 Co1 N2 C8 178.5(2) . . . . ?
N3 Co1 N4 O4 179.0(2) . . . . ?
N3 Co1 N4 C22 -0.5(2) . . . . ?
N3 C15 C16 C17 -83.0(4) . . . . ?
N3 C15 C16 C21 99.3(4) . . . . ?
N3 C15 C22 N4 -0.1(4) . . . . ?
N3 C15 C22 C23 -178.4(3) . . . . ?
N4 Co1 N1 O1 0.3(2) . . . . ?
N4 Co1 N1 C1 -179.5(2) . . . . ?
N4 Co1 N3 O3 -177.7(2) . . . . ?
N4 Co1 N3 C15 0.4(2) . . . . ?
N4 C22 C23 C24 133.9(3) . . . . ?
N4 C22 C23 C28 -44.7(4) . . . . ?
N5 Co1 N1 O1 91.6(2) . . . . ?
N5 Co1 N1 C1 -88.2(2) . . . . ?
N5 Co1 N2 O2 -93.3(2) . . . . ?
N5 Co1 N2 C8 87.3(2) . . . . ?
N5 Co1 N3 O3 91.1(2) . . . . ?
N5 Co1 N3 C15 -90.8(2) . . . . ?
N5 Co1 N4 O4 -90.1(2) . . . . ?
N5 Co1 N4 C22 90.4(2) . . . . ?
N5 C29 C30 C31 -0.6(5) . . . . ?
N6 C35 C36 C37 -177.1(3) . . . . ?
N6 C35 C36 C45 1.7(4) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C1 C2 C7 C6 -176.3(3) . . . . ?
C1 C8 C9 C10 126.2(3) . . . . ?
C1 C8 C9 C14 -55.2(4) . . . . ?
C2 C1 C8 N2 -179.9(2) . . . . ?
C2 C1 C8 C9 1.7(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C8 C1 C2 C3 -64.9(4) . . . . ?
C8 C1 C2 C7 112.1(3) . . . . ?
C8 C9 C10 C11 178.7(3) . . . . ?
C8 C9 C14 C13 -178.2(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C9 -0.5(5) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
C15 C16 C17 C18 -176.9(3) . . . . ?
C15 C16 C21 C20 177.6(3) . . . . ?
C15 C22 C23 C24 -48.1(4) . . . . ?
C15 C22 C23 C28 133.3(3) . . . . ?
C16 C15 C22 N4 177.9(3) . . . . ?
C16 C15 C22 C23 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C16 C21 C20 -0.1(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C16 -0.5(6) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C22 C15 C16 C17 99.2(3) . . . . ?
C22 C15 C16 C21 -78.5(4) . . . . ?
C22 C23 C24 C25 -177.7(3) . . . . ?
C22 C23 C28 C27 178.9(3) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
C29 N5 C33 C32 -0.8(4) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C29 C30 C31 C34 -178.4(3) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C30 C31 C34 N6 -156.7(3) . . . . ?
C31 C32 C33 N5 -0.3(5) . . . . ?
C32 C31 C34 N6 25.6(4) . . . . ?
C33 N5 C29 C30 1.3(5) . . . . ?
C34 N6 C35 O5 -3.9(4) . . . . ?
C34 N6 C35 C36 175.8(2) . . . . ?
C34 N6 C46 O6 3.9(4) . . . . ?
C34 N6 C46 C44 -175.5(2) . . . . ?
C34 C31 C32 C33 178.7(3) . . . . ?
C35 N6 C34 C31 82.4(3) . . . . ?
C35 N6 C46 O6 -176.5(3) . . . . ?
C35 N6 C46 C44 4.2(4) . . . . ?
C35 C36 C37 C38 179.7(3) . . . . ?
C35 C36 C45 C40 -179.7(3) . . . . ?
C35 C36 C45 C44 -0.3(4) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C36 C45 C40 -0.9(4) . . . . ?
C37 C36 C45 C44 178.5(3) . . . . ?
C37 C38 C39 C40 -1.4(5) . . . . ?
C38 C39 C40 C41 -177.0(3) . . . . ?
C38 C39 C40 C45 1.4(4) . . . . ?
C39 C40 C41 C42 179.0(3) . . . . ?
C39 C40 C45 C36 -0.3(4) . . . . ?
C39 C40 C45 C44 -179.7(3) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C41 C40 C45 C36 178.2(3) . . . . ?
C41 C40 C45 C44 -1.2(4) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C42 C43 C44 C46 -179.0(3) . . . . ?
C43 C44 C45 C36 -178.6(3) . . . . ?
C43 C44 C45 C40 0.8(4) . . . . ?
C43 C44 C46 O6 -2.6(4) . . . . ?
C43 C44 C46 N6 176.8(2) . . . . ?
C45 C36 C37 C38 0.9(4) . . . . ?
C45 C40 C41 C42 0.6(4) . . . . ?
C45 C44 C46 O6 178.2(3) . . . . ?
C45 C44 C46 N6 -2.5(4) . . . . ?
C46 N6 C34 C31 -98.0(3) . . . . ?
C46 N6 C35 O5 176.4(3) . . . . ?
C46 N6 C35 C36 -3.8(4) . . . . ?
C46 C44 C45 C36 0.7(4) . . . . ?
C46 C44 C45 C40 -179.9(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
####################################################################### 
# 
# 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_JK_342_sq
_database_code_depnum_ccdc_archive 'CCDC 2263317'
loop_
_audit_author_name
_audit_author_address
'Prem Lama'
;CSIR, Institute of Petroleum, Dehradun, India
India
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H43 Cl Co N7 O6), 6(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C120 H132 Cl2 Co2 N20 O20'
_chemical_formula_weight         2363.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   18.6907(8)
_cell_length_b                   19.1638(10)
_cell_length_c                   20.6132(9)
_cell_angle_alpha                70.333(2)
_cell_angle_beta                 65.6550(10)
_cell_angle_gamma                64.1590(10)
_cell_volume                     5942.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6584
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15092
_reflns_number_total             20917
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         20917
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+8.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.026) H2(0.035) H3(0.035) H4A(0.034) H5(0.027) H10(0.027)
 H11(0.038) H12(0.042) H13(0.04) H14(0.028) H15(0.03) H16(0.04) H17(0.043)
 H18(0.036) H19(0.026) H24(0.026) H25(0.031) H26(0.033) H27(0.033) H28(0.024)
 H29(0.024) H30(0.03) H32(0.027) H33(0.022) H52(0.032) H53(0.041) H54(0.045)
 H55(0.039) H56(0.028) H61(0.026) H62(0.033) H63(0.033) H64(0.033) H65(0.024)
 H66(0.026) H67(0.034) H68(0.035) H69(0.033) H70(0.026) H75(0.031) H76(0.042)
 H77(0.047) H78(0.044) H79(0.03) H80(0.023) H81(0.029) H83(0.026) H84(0.022)
 H85A(0.045) H85B(0.045) H88(0.052) H89(0.046) H90(0.042) H93(0.046) H94(0.048)
 H98A(0.059) H98B(0.059) H99A(0.078) H99B(0.078) H10A(0.082) H10B(0.082)
 H10C(0.075) H10D(0.075) H10E(0.06) H10F(0.06) H103(0.038) H10G(0.072)
 H10H(0.072) H10I(0.072) H10J(0.062) H10K(0.062) H10L(0.062) H106(0.044)
 H10M(0.074) H10N(0.074) H10O(0.074) H10P(0.067) H10Q(0.067) H10R(0.067)
 H109(0.045) H11A(0.099) H11B(0.099) H11C(0.099) H11D(0.07) H11E(0.07)
 H11F(0.07) H112(0.057) H11G(0.082) H11H(0.082) H11I(0.082) H11J(0.089)
 H11K(0.089) H11L(0.089) H115(0.103) H11M(0.12) H11N(0.12) H11O(0.12)
 H11P(0.105) H11Q(0.105) H11R(0.105) H118(0.089) H11S(0.117) H11T(0.117)
 H11U(0.117) H12A(0.119) H12B(0.119) H12C(0.119) H34A(0.025) H34B(0.025)
 H37A(0.034) H38A(0.036) H39A(0.028) H42A(0.032) H43A(0.034) H47A(0.045)
 H47B(0.045) H48A(0.059) H48B(0.059) H49A(0.061) H49B(0.061) H50A(0.063)
 H50B(0.063) H51A(0.049) H51B(0.049) H34C(0.035) H34D(0.035) H37B(0.021)
 H38B(0.05) H39B(0.033) H42B(0.043) H43B(0.028) C47B(0.06) H47C(0.072)
 H47D(0.072) C48B(0.06) H48C(0.072) H48D(0.072) C49B(0.06) H49C(0.072)
 H49D(0.072) C50B(0.06) H50C(0.072) H50D(0.072) C51B(0.06) H51C(0.072)
 H51D(0.072)
 Fixed X: H1A(0.569407) H2(0.663332) H3(0.777946) H4A(0.801198) H5(0.708703)
 H10(0.521338) H11(0.544977) H12(0.593534) H13(0.619945) H14(0.594558)
 H15(0.519906) H16(0.499015) H17(0.364604) H18(0.24915) H19(0.268127)
 H24(0.383943) H25(0.284534) H26(0.153858) H27(0.122905) H28(0.222985)
 H29(0.406814) H30(0.290858) H32(0.200614) H33(0.318146) H52(-0.021928) H53(-
 0.002318) H54(0.130615) H55(0.246831) H56(0.229329) H61(0.123842)
 H62(0.227985) H63(0.357486) H64(0.381856) H65(0.276932) H66(-0.071833) H67(-
 0.162849) H68(-0.273097) H69(-0.29404) H70(-0.205707) H75(-0.02054) H76(-
 0.040237) H77(-0.085454) H78(-0.110737) H79(-0.090194) H80(0.088575)
 H81(0.19883) H83(0.294194) H84(0.181311) H85A(0.312491) H85B(0.374352)
 H88(0.30221) H89(0.372463) H90(0.484282) H93(0.633103) H94(0.565917)
 H98A(0.487128) H98B(0.547838) H99A(0.547864) H99B(0.576956) H10A(0.694772)
 H10B(0.674576) H10C(0.779454) H10D(0.724216) H10E(0.682483) H10F(0.715548)
 H103(0.368377) H10G(0.338242) H10H(0.416618) H10I(0.42921) H10J(0.503001)
 H10K(0.534712) H10L(0.522178) H106(0.131957) H10M(0.151479) H10N(0.062856)
 H10O(0.067973) H10P(-0.001733) H10Q(-0.021643) H10R(-0.040761) H109(0.154681)
 H11A(0.136101) H11B(0.049256) H11C(0.058694) H11D(-0.047384) H11E(-0.052464)
 H11F(-0.076435) H112(0.342093) H11G(0.546606) H11H(0.575043) H11I(0.545692)
 H11J(0.363237) H11K(0.436505) H11L(0.453036) H115(0.304893) H11M(0.17809)
 H11N(0.256554) H11O(0.269433) H11P(0.235363) H11Q(0.265595) H11R(0.170878)
 H118(0.172647) H11S(0.222393) H11T(0.257049) H11U(0.31941) H12A(0.266295)
 H12B(0.342923) H12C(0.262506) H8O(0.09602) H34A(0.105072) H34B(0.155589)
 H37A(0.218005) H38A(0.181811) H39A(0.088866) H42A(-0.071261) H43A(-0.047794)
 H47A(0.076683) H47B(0.120855) H48A(0.05662) H48B(0.110934) H49A(-0.008349)
 H49B(-0.025757) H50A(-0.105899) H50B(-0.140939) H51A(-0.127292) H51B(-0.07153)
 H34C(0.135208) H34D(0.20731) H37B(0.190413) H38B(0.139136) H39B(0.020539)
 H42B(-0.109816) H43B(-0.04578) H47C(0.020242) H47D(-0.037888) H48C(-0.047597)
 H48D(-0.067158) H49C(-0.194145) H49D(-0.179671) H50C(-0.234267) H50D(-
 0.279428) H51C(-0.212814) H51D(-0.177677) H1O(0.53791) H9O(-0.034471)
 H2WA(0.332569) H1WA(0.16203) H2WB(0.30704) H1WB(0.18225)
 Fixed Y: H1A(0.916462) H2(0.932715) H3(0.825217) H4A(0.700603) H5(0.683703)
 H10(0.736517) H11(0.63857) H12(0.505982) H13(0.46951) H14(0.566461)
 H15(0.920272) H16(0.999896) H17(1.069261) H18(1.061155) H19(0.981189)
 H24(0.807277) H25(0.797706) H26(0.800426) H27(0.809884) H28(0.816221)
 H29(0.968263) H30(1.048254) H32(0.868427) H33(0.793395) H52(0.601058)
 H53(0.526475) H54(0.446667) H55(0.440437) H56(0.516861) H61(0.695456)
 H62(0.703898) H63(0.698272) H64(0.690536) H65(0.687295) H66(0.579362)
 H67(0.558684) H68(0.66511) H69(0.792769) H70(0.814201) H75(0.757795)
 H76(0.851673) H77(0.985448) H78(1.026502) H79(0.933936) H80(0.537266)
 H81(0.45998) H83(0.636356) H84(0.709375) H85A(0.456099) H85B(0.454107)
 H88(0.615144) H89(0.673957) H90(0.703031) H93(0.665246) H94(0.598475)
 H98A(0.806324) H98B(0.833031) H99A(0.887866) H99B(0.801255) H10A(0.837049)
 H10B(0.859071) H10C(0.733901) H10D(0.70257) H10E(0.744044) H10F(0.655361)
 H103(0.563108) H10G(0.395591) H10H(0.375491) H10I(0.341023) H10J(0.504137)
 H10K(0.411889) H10L(0.440304) H106(0.937428) H10M(1.112151) H10N(1.160775)
 H10O(1.134691) H10P(0.990181) H10Q(1.052305) H10R(1.082864) H109(0.65211)
 H11A(0.553508) H11B(0.588851) H11C(0.527145) H11D(0.696637) H11E(0.613629)
 H11F(0.686391) H112(0.833916) H11G(0.778173) H11H(0.805567) H11I(0.866655)
 H11J(0.929144) H11K(0.95788) H11L(0.898725) H115(0.555457) H11M(0.485186)
 H11N(0.404533) H11O(0.484474) H11P(0.451772) H11Q(0.376725) H11R(0.436365)
 H118(0.278016) H11S(0.153004) H11T(0.084366) H11U(0.121914) H12A(0.211274)
 H12B(0.145961) H12C(0.125359) H8O(0.809669) H34A(1.035089) H34B(1.068909)
 H37A(0.954832) H38A(0.888293) H39A(0.823203) H42A(0.790541) H43A(0.87297)
 H47A(0.650088) H47B(0.704632) H48A(0.693296) H48B(0.607183) H49A(0.586567)
 H49B(0.614466) H50A(0.742225) H50B(0.683526) H51A(0.784686) H51B(0.698612)
 H34C(1.06599) H34D(1.028183) H37B(0.899428) H38B(0.816809) H39B(0.788365)
 H42B(0.81519) H43B(0.888147) H47C(0.69051) H47D(0.660514) H48C(0.613007)
 H48D(0.698718) H49C(0.67941) H49D(0.645991) H50C(0.806773) H50D(0.766005)
 H51C(0.841747) H51D(0.751307) H1O(0.92215) H9O(0.58531) H2WA(0.70224)
 H1WA(0.7655) H2WB(0.739509) H1WB(0.77164)
 Fixed Z: H1A(-0.082507) H2(-0.198763) H3(-0.241334) H4A(-0.165722) H5(-
 0.04865) H10(-0.076756) H11(-0.134593) H12(-0.082488) H13(0.028034)
 H14(0.087057) H15(0.290323) H16(0.365292) H17(0.429943) H18(0.418972)
 H19(0.345829) H24(0.428367) H25(0.542485) H26(0.554727) H27(0.45257)
 H28(0.338118) H29(0.076725) H30(0.039226) H32(0.128525) H33(0.164458)
 H52(0.1962) H53(0.117114) H54(0.060718) H55(0.082258) H56(0.158813)
 H61(0.069179) H62(-0.043211) H63(-0.049154) H64(0.055634) H65(0.167017)
 H66(0.577672) H67(0.694645) H68(0.743768) H69(0.674425) H70(0.556595)
 H75(0.579397) H76(0.639725) H77(0.589968) H78(0.478825) H79(0.417232)
 H80(0.425914) H81(0.471936) H83(0.377805) H84(0.33491) H85A(0.50581)
 H85B(0.424501) H88(0.647484) H89(0.672203) H90(0.584439) H93(0.345689)
 H94(0.324571) H98A(0.494846) H98B(0.417102) H99A(0.505761) H99B(0.553373)
 H10A(0.487791) H10B(0.413466) H10C(0.418501) H10D(0.497284) H10E(0.366418)
 H10F(0.409357) H103(0.200933) H10G(0.316808) H10H(0.341913) H10I(0.2757)
 H10J(0.191425) H10K(0.191565) H10L(0.261385) H106(0.297656) H10M(0.185567)
 H10N(0.235325) H10O(0.167042) H10P(0.308562) H10Q(0.238098) H10R(0.30886)
 H109(0.643625) H11A(0.624419) H11B(0.607605) H11C(0.681178) H11D(0.756058)
 H11E(0.761178) H11F(0.697861) H112(0.85574) H11G(0.750956) H11H(0.798913)
 H11I(0.731799) H11J(0.876898) H11K(0.814515) H11L(0.887251) H115(0.763532)
 H11M(0.774164) H11N(0.773328) H11O(0.721125) H11P(0.932293) H11Q(0.897316)
 H11R(0.911118) H118(0.751258) H11S(0.741297) H11T(0.802627) H11U(0.734105)
 H12A(0.885622) H12B(0.841947) H12C(0.89987) H8O(0.272249) H34A(0.110644)
 H34B(0.030423) H37A(-0.169739) H38A(-0.222192) H39A(-0.151284) H42A(0.095283)
 H43A(0.140728) H47A(-0.014652) H47B(-0.083193) H48A(-0.155249) H48B(-0.122208)
 H49A(-0.032864) H49B(-0.109184) H50A(-0.088276) H50B(-0.017873) H51A(0.014008)
 H51B(0.045834) H34C(0.049673) H34D(-0.017681) H37B(-0.152199) H38B(-0.169894)
 H39B(-0.079152) H42B(0.166047) H43B(0.183669) H47C(-0.004018) H47D(0.074248)
 H48C(-0.010411) H48D(-0.060918) H49C(-0.004962) H49D(0.072415) H50C(0.003922)
 H50D(0.083302) H51C(0.088902) H51D(0.126011) H1O(0.08509) H9O(0.406219)
 H2WA(0.815941) H1WA(0.700589) H2WB(0.75805) H1WB(0.74816)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.47085(2) 0.80608(2) 0.15797(2) 0.01250(10) Uani 1 1 d . . . . .
Co2 Co 0.02762(2) 0.69725(2) 0.34188(2) 0.01313(11) Uani 1 1 d . . . . .
Cl1 Cl 0.58187(4) 0.72921(4) 0.19540(4) 0.02218(17) Uani 1 1 d . . . . .
Cl2 Cl -0.08281(4) 0.77444(4) 0.30351(4) 0.02612(18) Uani 1 1 d . . . . .
O1 O 0.56848(12) 0.89462(11) 0.04809(11) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.45247(12) 0.66844(11) 0.15539(11) 0.0180(4) Uani 1 1 d . . . . .
O3 O 0.49579(12) 0.93988(11) 0.16474(11) 0.0182(4) Uani 1 1 d . . . . .
O4 O 0.37484(13) 0.71537(11) 0.27185(11) 0.0192(4) Uani 1 1 d . . . . .
O7 O 0.00257(12) 0.56495(11) 0.33072(11) 0.0201(4) Uani 1 1 d . . . . .
O8 O 0.12598(12) 0.78740(11) 0.23065(11) 0.0181(4) Uani 1 1 d . . . . .
O9 O -0.07014(12) 0.60793(11) 0.44892(11) 0.0199(4) Uani 1 1 d . . . . .
O10 O 0.04630(12) 0.83311(11) 0.34744(11) 0.0187(4) Uani 1 1 d . . . . .
O11 O 0.27673(16) 0.54532(17) 0.58028(15) 0.0493(7) Uani 1 1 d . . . . .
O12 O 0.46438(16) 0.52706(15) 0.35577(14) 0.0427(6) Uani 1 1 d . . . . .
O13 O 0.27871(15) 0.52714(15) 0.25293(13) 0.0374(6) Uani 1 1 d . . . . .
O14 O 0.21700(16) 0.98010(17) 0.25055(14) 0.0455(7) Uani 1 1 d . . . . .
O15 O 0.07855(17) 0.72631(17) 0.70198(16) 0.0497(7) Uani 1 1 d . . . . .
O16 O 0.41608(19) 0.75940(19) 0.7967(2) 0.0654(9) Uani 1 1 d . . . . .
O17 O 0.2949(3) 0.5527(3) 0.8593(2) 0.1022(14) Uani 1 1 d . . . . .
O18 O 0.1700(3) 0.3212(2) 0.8209(3) 0.0954(13) Uani 1 1 d . . . A -1
N1 N 0.54309(14) 0.83343(13) 0.06503(13) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.48834(14) 0.72293(13) 0.11752(12) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.45665(14) 0.88654(13) 0.20111(13) 0.0152(5) Uani 1 1 d . . . . .
N4 N 0.39895(14) 0.77900(13) 0.25199(13) 0.0154(5) Uani 1 1 d . . . . .
N5 N 0.37336(14) 0.87321(13) 0.12446(12) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.12449(15) 0.97724(14) 0.03435(14) 0.0226(6) Uani 1 1 d . . . . .
N8 N 0.04279(14) 0.61783(13) 0.29673(13) 0.0163(5) Uani 1 1 d . . . . .
N9 N 0.10070(14) 0.72511(13) 0.24829(13) 0.0147(5) Uani 1 1 d . . . . .
N10 N -0.04490(14) 0.66861(13) 0.43390(13) 0.0161(5) Uani 1 1 d . . . . .
N11 N 0.00995(14) 0.77893(13) 0.38405(13) 0.0150(5) Uani 1 1 d . . . . .
N12 N 0.12390(14) 0.63072(13) 0.37700(12) 0.0147(5) Uani 1 1 d . . . . .
N13 N 0.37171(16) 0.53438(15) 0.46867(15) 0.0251(6) Uani 1 1 d . . . . .
N14 N 0.5961(2) 0.71811(18) 0.46179(19) 0.0424(8) Uani 1 1 d . . . . .
N15 N 0.41436(17) 0.45535(16) 0.25039(15) 0.0285(6) Uani 1 1 d . . . . .
N16 N 0.08128(18) 1.04595(16) 0.25200(15) 0.0308(6) Uani 1 1 d . . . . .
N17 N 0.04733(18) 0.63519(18) 0.68169(17) 0.0383(7) Uani 1 1 d . . . . .
N18 N 0.45085(18) 0.84679(18) 0.81888(17) 0.0403(8) Uani 1 1 d . . . . .
N19 N 0.2527(2) 0.4787(2) 0.8257(2) 0.0612(10) Uani 1 1 d . . . . .
N20 N 0.2446(2) 0.1932(2) 0.8082(2) 0.0640(11) Uani 1 1 d . . . A -1
C1 C 0.61645(19) 0.87244(17) -0.09920(16) 0.0216(6) Uani 1 1 d . . . . .
H1A H 0.569407 0.916462 -0.082507 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6722(2) 0.88193(19) -0.16833(17) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.663332 0.932715 -0.198763 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7405(2) 0.8183(2) -0.19355(18) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.777946 0.825217 -0.241334 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7541(2) 0.7444(2) -0.14874(18) 0.0287(7) Uani 1 1 d . . . . .
H4A H 0.801198 0.700603 -0.165722 0.034 Uiso 1 1 calc R U . . .
C5 C 0.69899(18) 0.73437(18) -0.07927(17) 0.0223(7) Uani 1 1 d . . . . .
H5 H 0.708703 0.683703 -0.048650 0.027 Uiso 1 1 calc R U . . .
C6 C 0.62950(17) 0.79816(16) -0.05411(16) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.56999(17) 0.78741(16) 0.01932(15) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.53681(17) 0.72194(16) 0.05043(15) 0.0158(6) Uani 1 1 d . . . . .
C9 C 0.55525(17) 0.66086(16) 0.01131(16) 0.0174(6) Uani 1 1 d . . . . .
C10 C 0.54085(18) 0.68234(18) -0.05508(16) 0.0223(7) Uani 1 1 d . . . . .
H10 H 0.521338 0.736517 -0.076756 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5552(2) 0.6240(2) -0.08953(19) 0.0321(8) Uani 1 1 d . . . . .
H11 H 0.544977 0.638570 -0.134593 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5841(2) 0.5454(2) -0.05877(19) 0.0347(9) Uani 1 1 d . . . . .
H12 H 0.593534 0.505982 -0.082488 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5994(2) 0.52377(19) 0.00701(19) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.619945 0.469510 0.028034 0.040 Uiso 1 1 calc R U . . .
C14 C 0.58456(19) 0.58141(17) 0.04185(17) 0.0232(7) Uani 1 1 d . . . . .
H14 H 0.594558 0.566461 0.087057 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4647(2) 0.94829(18) 0.31695(17) 0.0248(7) Uani 1 1 d . . . . .
H15 H 0.519906 0.920272 0.290323 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4522(2) 0.9958(2) 0.3612(2) 0.0337(8) Uani 1 1 d . . . . .
H16 H 0.499015 0.999896 0.365292 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3727(2) 1.0371(2) 0.39933(19) 0.0362(8) Uani 1 1 d . . . . .
H17 H 0.364604 1.069261 0.429943 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3042(2) 1.03189(19) 0.39311(18) 0.0302(8) Uani 1 1 d . . . . .
H18 H 0.249150 1.061155 0.418972 0.036 Uiso 1 1 calc R U . . .
C19 C 0.31537(19) 0.98457(17) 0.34973(16) 0.0213(6) Uani 1 1 d . . . . .
H19 H 0.268127 0.981189 0.345829 0.026 Uiso 1 1 calc R U . . .
C20 C 0.39575(18) 0.94163(16) 0.31152(15) 0.0174(6) Uani 1 1 d . . . . .
C21 C 0.40914(17) 0.88714(16) 0.26798(15) 0.0147(6) Uani 1 1 d . . . . .
C22 C 0.37295(17) 0.82378(16) 0.29802(15) 0.0153(6) Uani 1 1 d . . . . .
C23 C 0.31306(17) 0.81370(15) 0.37149(15) 0.0159(6) Uani 1 1 d . . . . .
C24 C 0.33103(19) 0.80766(17) 0.43307(16) 0.0218(6) Uani 1 1 d . . . . .
H24 H 0.383943 0.807277 0.428367 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2719(2) 0.80226(17) 0.50076(17) 0.0256(7) Uani 1 1 d . . . . .
H25 H 0.284534 0.797706 0.542485 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1945(2) 0.80345(18) 0.50812(17) 0.0278(7) Uani 1 1 d . . . . .
H26 H 0.153858 0.800426 0.554727 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1761(2) 0.80904(18) 0.44747(18) 0.0278(7) Uani 1 1 d . . . . .
H27 H 0.122905 0.809884 0.452570 0.033 Uiso 1 1 calc R U . . .
C28 C 0.23535(18) 0.81341(17) 0.37944(17) 0.0204(6) Uani 1 1 d . . . . .
H28 H 0.222985 0.816221 0.338118 0.024 Uiso 1 1 calc R U . . .
C29 C 0.36411(18) 0.94798(16) 0.08761(16) 0.0197(6) Uani 1 1 d . . . . .
H29 H 0.406814 0.968263 0.076725 0.024 Uiso 1 1 calc R U . . .
C30 C 0.29508(19) 0.99595(17) 0.06522(18) 0.0250(7) Uani 1 1 d . . . . .
H30 H 0.290858 1.048254 0.039226 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2314(2) 0.96781(17) 0.08066(18) 0.0253(7) Uani 1 1 d . . . . .
C32 C 0.24189(19) 0.89048(17) 0.11771(17) 0.0227(7) Uani 1 1 d . . . . .
H32 H 0.200614 0.868427 0.128525 0.027 Uiso 1 1 calc R U . . .
C33 C 0.31238(17) 0.84600(16) 0.13865(16) 0.0186(6) Uani 1 1 d . . . . .
H33 H 0.318146 0.793395 0.164458 0.022 Uiso 1 1 calc R U . . .
C46 C 0.06108(18) 0.94735(17) 0.08320(18) 0.0228(7) Uani 1 1 d . . . . .
C52 C 0.0328(2) 0.56897(19) 0.17274(18) 0.0264(7) Uani 1 1 d . . . . .
H52 H -0.021928 0.601058 0.196200 0.032 Uiso 1 1 calc R U . . .
C53 C 0.0446(2) 0.5243(2) 0.12604(19) 0.0346(8) Uani 1 1 d . . . . .
H53 H -0.002318 0.526475 0.117114 0.041 Uiso 1 1 calc R U . . .
C54 C 0.1234(2) 0.4771(2) 0.09252(19) 0.0373(9) Uani 1 1 d . . . . .
H54 H 0.130615 0.446667 0.060718 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1924(2) 0.4736(2) 0.10505(19) 0.0325(8) Uani 1 1 d . . . . .
H55 H 0.246831 0.440437 0.082258 0.039 Uiso 1 1 calc R U . . .
C56 C 0.18203(19) 0.51856(17) 0.15075(17) 0.0233(7) Uani 1 1 d . . . . .
H56 H 0.229329 0.516861 0.158813 0.028 Uiso 1 1 calc R U . . .
C57 C 0.10208(18) 0.56627(16) 0.18489(16) 0.0179(6) Uani 1 1 d . . . . .
C58 C 0.09027(17) 0.61814(16) 0.22992(16) 0.0157(6) Uani 1 1 d . . . . .
C59 C 0.12765(17) 0.68057(16) 0.20192(15) 0.0150(6) Uani 1 1 d . . . . .
C60 C 0.19041(17) 0.68957(15) 0.12952(15) 0.0159(6) Uani 1 1 d . . . . .
C61 C 0.17606(19) 0.69484(17) 0.06656(16) 0.0213(6) Uani 1 1 d . . . . .
H61 H 0.123842 0.695456 0.069179 0.026 Uiso 1 1 calc R U . . .
C62 C 0.2382(2) 0.69921(18) -0.00017(17) 0.0275(7) Uani 1 1 d . . . . .
H62 H 0.227985 0.703898 -0.043211 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3146(2) 0.69672(18) -0.00374(17) 0.0274(7) Uani 1 1 d . . . . .
H63 H 0.357486 0.698272 -0.049154 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3292(2) 0.69197(19) 0.05843(18) 0.0275(7) Uani 1 1 d . . . . .
H64 H 0.381856 0.690536 0.055634 0.033 Uiso 1 1 calc R U . . .
C65 C 0.26720(18) 0.68931(17) 0.12457(16) 0.0203(6) Uani 1 1 d . . . . .
H65 H 0.276932 0.687295 0.167017 0.024 Uiso 1 1 calc R U . . .
C66 C -0.11704(19) 0.62297(17) 0.59703(16) 0.0217(6) Uani 1 1 d . . . . .
H66 H -0.071833 0.579362 0.577672 0.026 Uiso 1 1 calc R U . . .
C67 C -0.1710(2) 0.61071(19) 0.66669(17) 0.0279(7) Uani 1 1 d . . . . .
H67 H -0.162849 0.558684 0.694645 0.034 Uiso 1 1 calc R U . . .
C68 C -0.2366(2) 0.6737(2) 0.69577(18) 0.0294(7) Uani 1 1 d . . . . .
H68 H -0.273097 0.665110 0.743768 0.035 Uiso 1 1 calc R U . . .
C69 C -0.2490(2) 0.74939(19) 0.65455(17) 0.0276(7) Uani 1 1 d . . . . .
H69 H -0.294040 0.792769 0.674425 0.033 Uiso 1 1 calc R U . . .
C70 C -0.19612(18) 0.76217(18) 0.58467(17) 0.0220(7) Uani 1 1 d . . . . .
H70 H -0.205707 0.814201 0.556595 0.026 Uiso 1 1 calc R U . . .
C71 C -0.12876(17) 0.69930(17) 0.55496(16) 0.0179(6) Uani 1 1 d . . . . .
C72 C -0.07090(17) 0.71262(16) 0.48119(16) 0.0161(6) Uani 1 1 d . . . . .
C73 C -0.03744(17) 0.77791(16) 0.45139(16) 0.0161(6) Uani 1 1 d . . . . .
C74 C -0.05337(17) 0.83641(17) 0.49231(16) 0.0182(6) Uani 1 1 d . . . . .
C75 C -0.03870(19) 0.81240(19) 0.55858(17) 0.0254(7) Uani 1 1 d . . . . .
H75 H -0.020540 0.757795 0.579397 0.031 Uiso 1 1 calc R U . . .
C76 C -0.0506(2) 0.8684(2) 0.59452(19) 0.0353(8) Uani 1 1 d . . . . .
H76 H -0.040237 0.851673 0.639725 0.042 Uiso 1 1 calc R U . . .
C77 C -0.0773(2) 0.9475(2) 0.5651(2) 0.0388(9) Uani 1 1 d . . . . .
H77 H -0.085454 0.985448 0.589968 0.047 Uiso 1 1 calc R U . . .
C78 C -0.0922(2) 0.9718(2) 0.4991(2) 0.0365(9) Uani 1 1 d . . . . .
H78 H -0.110737 1.026502 0.478825 0.044 Uiso 1 1 calc R U . . .
C79 C -0.08017(19) 0.91685(18) 0.46262(18) 0.0250(7) Uani 1 1 d . . . . .
H79 H -0.090194 0.933936 0.417232 0.030 Uiso 1 1 calc R U . . .
C80 C 0.13067(18) 0.55774(16) 0.41650(16) 0.0189(6) Uani 1 1 d . . . . .
H80 H 0.088575 0.537266 0.425914 0.023 Uiso 1 1 calc R U . . .
C81 C 0.19631(19) 0.51131(17) 0.44395(18) 0.0243(7) Uani 1 1 d . . . . .
H81 H 0.198830 0.459980 0.471936 0.029 Uiso 1 1 calc R U . . .
C82 C 0.25910(19) 0.54005(17) 0.43045(18) 0.0232(7) Uani 1 1 d . . . . .
C83 C 0.25241(18) 0.61487(17) 0.38880(17) 0.0220(7) Uani 1 1 d . . . . .
H83 H 0.294194 0.636356 0.377805 0.026 Uiso 1 1 calc R U . . .
C84 C 0.18496(17) 0.65804(17) 0.36335(16) 0.0186(6) Uani 1 1 d . . . . .
H84 H 0.181311 0.709375 0.334910 0.022 Uiso 1 1 calc R U . . .
C85 C 0.3320(2) 0.48960(19) 0.4587(2) 0.0376(9) Uani 1 1 d . . . . .
H85A H 0.312491 0.456099 0.505810 0.045 Uiso 1 1 calc R U . . .
H85B H 0.374352 0.454107 0.424501 0.045 Uiso 1 1 calc R U . . .
C86 C 0.3387(2) 0.5594(2) 0.53448(19) 0.0314(8) Uani 1 1 d . . . . .
C87 C 0.3816(2) 0.60142(19) 0.54536(19) 0.0314(8) Uani 1 1 d . . . . .
C88 C 0.3509(2) 0.6244(2) 0.6118(2) 0.0434(10) Uani 1 1 d . . . . .
H88 H 0.302210 0.615144 0.647484 0.052 Uiso 1 1 calc R U . . .
C89 C 0.3914(2) 0.6609(2) 0.6259(2) 0.0386(9) Uani 1 1 d . . . . .
H89 H 0.372463 0.673957 0.672203 0.046 Uiso 1 1 calc R U . . .
C90 C 0.4576(2) 0.6778(2) 0.5737(2) 0.0349(8) Uani 1 1 d . . . . .
H90 H 0.484282 0.703031 0.584439 0.042 Uiso 1 1 calc R U . . .
C91 C 0.4894(2) 0.6599(2) 0.5040(2) 0.0340(8) Uani 1 1 d . . . . .
C92 C 0.5570(2) 0.6780(2) 0.4466(2) 0.0362(8) Uani 1 1 d . . . . .
C93 C 0.5859(2) 0.6543(2) 0.3827(2) 0.0382(9) Uani 1 1 d . . . . .
H93 H 0.633103 0.665246 0.345689 0.046 Uiso 1 1 calc R U . . .
C94 C 0.5462(2) 0.6130(2) 0.3703(2) 0.0401(9) Uani 1 1 d . . . . .
H94 H 0.565917 0.598475 0.324571 0.048 Uiso 1 1 calc R U . . .
C95 C 0.4794(2) 0.59411(18) 0.42446(19) 0.0280(7) Uani 1 1 d . . . . .
C96 C 0.4498(2) 0.61779(18) 0.49089(19) 0.0287(8) Uani 1 1 d . . . . .
C97 C 0.44030(19) 0.54981(18) 0.41171(18) 0.0250(7) Uani 1 1 d . . . . .
C98 C 0.5461(3) 0.8011(2) 0.4664(3) 0.0490(10) Uani 1 1 d . . . . .
H98A H 0.487128 0.806324 0.494846 0.059 Uiso 1 1 calc R U . . .
H98B H 0.547838 0.833031 0.417102 0.059 Uiso 1 1 calc R U . . .
C99 C 0.5813(3) 0.8316(3) 0.5032(3) 0.0647(13) Uani 1 1 d . . . . .
H99A H 0.547864 0.887866 0.505761 0.078 Uiso 1 1 calc R U . . .
H99B H 0.576956 0.801255 0.553373 0.078 Uiso 1 1 calc R U . . .
C100 C 0.6711(3) 0.8228(3) 0.4611(3) 0.0686(14) Uani 1 1 d . . . . .
H10A H 0.694772 0.837049 0.487791 0.082 Uiso 1 1 calc R U . . .
H10B H 0.674576 0.859071 0.413466 0.082 Uiso 1 1 calc R U . . .
C101 C 0.7215(3) 0.7379(3) 0.4499(3) 0.0625(13) Uani 1 1 d . . . . .
H10C H 0.779454 0.733901 0.418501 0.075 Uiso 1 1 calc R U . . .
H10D H 0.724216 0.702570 0.497284 0.075 Uiso 1 1 calc R U . . .
C102 C 0.6825(3) 0.7109(3) 0.4151(2) 0.0501(10) Uani 1 1 d . . . . .
H10E H 0.682483 0.744044 0.366418 0.060 Uiso 1 1 calc R U . . .
H10F H 0.715548 0.655361 0.409357 0.060 Uiso 1 1 calc R U . . .
C103 C 0.3531(2) 0.5192(2) 0.23259(19) 0.0318(8) Uani 1 1 d . . . . .
H103 H 0.368377 0.563108 0.200933 0.038 Uiso 1 1 calc R U . . .
C104 C 0.3983(3) 0.3864(2) 0.3002(2) 0.0481(10) Uani 1 1 d . . . . .
H10G H 0.338242 0.395591 0.316808 0.072 Uiso 1 1 calc R U . . .
H10H H 0.416618 0.375491 0.341913 0.072 Uiso 1 1 calc R U . . .
H10I H 0.429210 0.341023 0.275700 0.072 Uiso 1 1 calc R U . . .
C105 C 0.5006(2) 0.4527(2) 0.2213(2) 0.0410(9) Uani 1 1 d . . . . .
H10J H 0.503001 0.504137 0.191425 0.062 Uiso 1 1 calc R U . . .
H10K H 0.534712 0.411889 0.191565 0.062 Uiso 1 1 calc R U . . .
H10L H 0.522178 0.440304 0.261385 0.062 Uiso 1 1 calc R U . . .
C106 C 0.1443(2) 0.9837(2) 0.26878(19) 0.0364(8) Uani 1 1 d . . . . .
H106 H 0.131957 0.937428 0.297656 0.044 Uiso 1 1 calc R U . . .
C107 C 0.0917(3) 1.1193(2) 0.2063(2) 0.0493(10) Uani 1 1 d . . . . .
H10M H 0.151479 1.112151 0.185567 0.074 Uiso 1 1 calc R U . . .
H10N H 0.062856 1.160775 0.235325 0.074 Uiso 1 1 calc R U . . .
H10O H 0.067973 1.134691 0.167042 0.074 Uiso 1 1 calc R U . . .
C108 C -0.0025(2) 1.0425(2) 0.2791(2) 0.0444(9) Uani 1 1 d . . . . .
H10P H -0.001733 0.990181 0.308562 0.067 Uiso 1 1 calc R U . . .
H10Q H -0.021643 1.052305 0.238098 0.067 Uiso 1 1 calc R U . . .
H10R H -0.040761 1.082864 0.308860 0.067 Uiso 1 1 calc R U . . .
C109 C 0.0984(2) 0.6710(2) 0.6737(2) 0.0377(9) Uani 1 1 d . . . . .
H109 H 0.154681 0.652110 0.643625 0.045 Uiso 1 1 calc R U . . .
C110 C 0.0750(3) 0.5711(3) 0.6459(3) 0.0657(14) Uani 1 1 d . . . . .
H11A H 0.136101 0.553508 0.624419 0.099 Uiso 1 1 calc R U . . .
H11B H 0.049256 0.588851 0.607605 0.099 Uiso 1 1 calc R U . . .
H11C H 0.058694 0.527145 0.681178 0.099 Uiso 1 1 calc R U . . .
C111 C -0.0393(2) 0.6600(3) 0.7280(2) 0.0467(10) Uani 1 1 d . . . . .
H11D H -0.047384 0.696637 0.756058 0.070 Uiso 1 1 calc R U . . .
H11E H -0.052464 0.613629 0.761178 0.070 Uiso 1 1 calc R U . . .
H11F H -0.076435 0.686391 0.697861 0.070 Uiso 1 1 calc R U . . .
C112 C 0.3982(2) 0.8139(2) 0.8258(2) 0.0476(10) Uani 1 1 d . . . . .
H112 H 0.342093 0.833916 0.855740 0.057 Uiso 1 1 calc R U . . .
C113 C 0.5365(2) 0.8223(3) 0.7713(2) 0.0545(12) Uani 1 1 d . . . . .
H11G H 0.546606 0.778173 0.750956 0.082 Uiso 1 1 calc R U . . .
H11H H 0.575043 0.805567 0.798913 0.082 Uiso 1 1 calc R U . . .
H11I H 0.545692 0.866655 0.731799 0.082 Uiso 1 1 calc R U . . .
C114 C 0.4237(3) 0.9135(3) 0.8521(3) 0.0594(12) Uani 1 1 d . . . . .
H11J H 0.363237 0.929144 0.876898 0.089 Uiso 1 1 calc R U . . .
H11K H 0.436505 0.957880 0.814515 0.089 Uiso 1 1 calc R U . . .
H11L H 0.453036 0.898725 0.887251 0.089 Uiso 1 1 calc R U . . .
C115 C 0.2858(4) 0.5311(4) 0.8128(3) 0.0856(19) Uani 1 1 d . . . . .
H115 H 0.304893 0.555457 0.763532 0.103 Uiso 1 1 calc R U . . .
C116 C 0.2380(4) 0.4618(3) 0.7689(3) 0.0799(16) Uani 1 1 d . . . . .
H11M H 0.178090 0.485186 0.774164 0.120 Uiso 1 1 calc R U . . .
H11N H 0.256554 0.404533 0.773328 0.120 Uiso 1 1 calc R U . . .
H11O H 0.269433 0.484474 0.721125 0.120 Uiso 1 1 calc R U . . .
C117 C 0.2292(3) 0.4321(3) 0.8974(3) 0.0702(14) Uani 1 1 d . . . . .
H11P H 0.235363 0.451772 0.932293 0.105 Uiso 1 1 calc R U . . .
H11Q H 0.265595 0.376725 0.897316 0.105 Uiso 1 1 calc R U . . .
H11R H 0.170878 0.436365 0.911118 0.105 Uiso 1 1 calc R U . . .
C118 C 0.1927(3) 0.2674(3) 0.7903(3) 0.0742(15) Uani 1 1 d . . . A -1
H118 H 0.172647 0.278016 0.751258 0.089 Uiso 1 1 calc R U . A -1
C119 C 0.2624(3) 0.1330(3) 0.7682(3) 0.0782(15) Uani 1 1 d . . . A -1
H11S H 0.222393 0.153004 0.741297 0.117 Uiso 1 1 calc R U . A -1
H11T H 0.257049 0.084366 0.802627 0.117 Uiso 1 1 calc R U . A -1
H11U H 0.319410 0.121914 0.734105 0.117 Uiso 1 1 calc R U . A -1
C120 C 0.2819(3) 0.1669(3) 0.8631(3) 0.0794(16) Uani 1 1 d . . . A -1
H12A H 0.266295 0.211274 0.885622 0.119 Uiso 1 1 calc R U . A -1
H12B H 0.342923 0.145961 0.841947 0.119 Uiso 1 1 calc R U . A -1
H12C H 0.262506 0.125359 0.899870 0.119 Uiso 1 1 calc R U . A -1
H8O H 0.096020 0.809669 0.272249 0.081(16) Uiso 1 1 d . . . . .
O5A O 0.22052(17) 1.00210(17) -0.07097(16) 0.0316(7) Uani 0.812(3) 1 d . . P B
1
O6A O 0.02638(19) 0.95649(19) 0.14480(16) 0.0257(7) Uani 0.812(3) 1 d . . P B 1
N7A N -0.0019(2) 0.75868(19) -0.0399(2) 0.0330(9) Uani 0.812(3) 1 d . . P B 1
C34A C 0.1493(3) 1.0200(2) 0.0652(3) 0.0208(9) Uani 0.812(3) 1 d . . P B 1
H34A H 0.105072 1.035089 0.110644 0.025 Uiso 0.812(3) 1 calc R U P B 1
H34B H 0.155589 1.068909 0.030423 0.025 Uiso 0.812(3) 1 calc R U P B 1
C35A C 0.1658(2) 0.9722(3) -0.0365(2) 0.0214(10) Uani 0.812(3) 1 d . . P B 1
C36A C 0.1412(3) 0.9304(3) -0.0675(2) 0.0216(9) Uani 0.812(3) 1 d . . P B 1
C37A C 0.1786(2) 0.9289(2) -0.1408(2) 0.0282(9) Uani 0.812(3) 1 d . . P B 1
H37A H 0.218005 0.954832 -0.169739 0.034 Uiso 0.812(3) 1 calc R U P B 1
C38A C 0.1576(3) 0.8888(2) -0.1717(2) 0.0303(10) Uani 0.812(3) 1 d . . P B 1
H38A H 0.181811 0.888293 -0.222192 0.036 Uiso 0.812(3) 1 calc R U P B 1
C39A C 0.1024(5) 0.8503(5) -0.1294(4) 0.0233(17) Uani 0.812(3) 1 d . . P B 1
H39A H 0.088866 0.823203 -0.151284 0.028 Uiso 0.812(3) 1 calc R U P B 1
C40A C 0.0647(2) 0.8493(2) -0.0542(2) 0.0272(9) Uani 0.812(3) 1 d . . P B 1
C41A C 0.0076(3) 0.8088(3) -0.0076(2) 0.0288(10) Uani 0.812(3) 1 d . . P B 1
C42A C -0.0329(3) 0.8172(3) 0.0646(3) 0.0266(13) Uani 0.812(3) 1 d . . P B 1
H42A H -0.071261 0.790541 0.095283 0.032 Uiso 0.812(3) 1 calc R U P B 1
C43A C -0.0173(2) 0.8652(2) 0.0923(2) 0.0285(10) Uani 0.812(3) 1 d . . P B 1
H43A H -0.047794 0.872970 0.140728 0.034 Uiso 0.812(3) 1 calc R U P B 1
C44A C 0.0411(3) 0.9008(2) 0.0508(4) 0.0206(10) Uani 0.812(3) 1 d . . P B 1
C45A C 0.0819(4) 0.8938(2) -0.0223(4) 0.0217(10) Uani 0.812(3) 1 d . . P B 1
C47A C 0.0700(3) 0.6899(2) -0.0592(3) 0.0374(11) Uani 0.812(3) 1 d . . P B 1
H47A H 0.076683 0.650088 -0.014652 0.045 Uiso 0.812(3) 1 calc R U P B 1
H47B H 0.120855 0.704632 -0.083193 0.045 Uiso 0.812(3) 1 calc R U P B 1
C48A C 0.0609(3) 0.6544(3) -0.1098(3) 0.0495(13) Uani 0.812(3) 1 d . . P B 1
H48A H 0.056620 0.693296 -0.155249 0.059 Uiso 0.812(3) 1 calc R U P B 1
H48B H 0.110934 0.607183 -0.122208 0.059 Uiso 0.812(3) 1 calc R U P B 1
C49A C -0.0164(4) 0.6315(3) -0.0739(3) 0.0511(14) Uani 0.812(3) 1 d . . P B 1
H49A H -0.008349 0.586567 -0.032864 0.061 Uiso 0.812(3) 1 calc R U P B 1
H49B H -0.025757 0.614466 -0.109184 0.061 Uiso 0.812(3) 1 calc R U P B 1
C50A C -0.0923(4) 0.7012(3) -0.0463(3) 0.0525(15) Uani 0.812(3) 1 d . . P B 1
H50A H -0.105899 0.742225 -0.088276 0.063 Uiso 0.812(3) 1 calc R U P B 1
H50B H -0.140939 0.683526 -0.017873 0.063 Uiso 0.812(3) 1 calc R U P B 1
C51A C -0.0783(3) 0.7371(3) 0.0007(3) 0.0411(12) Uani 0.812(3) 1 d . . P B 1
H51A H -0.127292 0.784686 0.014008 0.049 Uiso 0.812(3) 1 calc R U P B 1
H51B H -0.071530 0.698612 0.045834 0.049 Uiso 0.812(3) 1 calc R U P B 1
O5B O 0.2204(7) 0.9647(7) -0.0880(7) 0.024(3) Uiso 0.188(3) 1 d . . P B 2
O6B O 0.0467(9) 0.9747(9) 0.1427(8) 0.025(4) Uiso 0.188(3) 1 d . . P B 2
N7B N -0.0948(12) 0.7842(15) 0.0338(13) 0.080(7) Uiso 0.188(3) 1 d D . P B 2
C34B C 0.1727(14) 1.0154(13) 0.0331(13) 0.029(6) Uiso 0.188(3) 1 d . . P B 2
H34C H 0.135208 1.065990 0.049673 0.035 Uiso 0.188(3) 1 calc R U P B 2
H34D H 0.207310 1.028183 -0.017681 0.035 Uiso 0.188(3) 1 calc R U P B 2
C35B C 0.1582(12) 0.9455(12) -0.0421(11) 0.013(4) Uiso 0.188(3) 1 d . . P B 2
C36B C 0.1167(16) 0.9004(14) -0.0453(13) 0.013(5) Uiso 0.188(3) 1 d . . P B 2
C37B C 0.1481(9) 0.8813(9) -0.1143(9) 0.018(3) Uiso 0.188(3) 1 d D . P B 2
H37B H 0.190413 0.899428 -0.152199 0.021 Uiso 0.188(3) 1 calc R U P B 2
C38B C 0.115(2) 0.8352(18) -0.126(3) 0.042(15) Uiso 0.188(3) 1 d D . P B 2
H38B H 0.139136 0.816809 -0.169894 0.050 Uiso 0.188(3) 1 calc R U P B 2
C39B C 0.0469(11) 0.8156(11) -0.0707(10) 0.028(4) Uiso 0.188(3) 1 d . . P B 2
H39B H 0.020539 0.788365 -0.079152 0.033 Uiso 0.188(3) 1 calc R U P B 2
C40B C 0.0182(10) 0.8377(11) -0.0024(9) 0.022(4) Uiso 0.188(3) 1 d D . P B 2
C41B C -0.0497(12) 0.8208(15) 0.0529(11) 0.017(6) Uiso 0.188(3) 1 d D . P B 2
C42B C -0.0702(12) 0.8349(11) 0.1260(11) 0.035(5) Uiso 0.188(3) 1 d . . P B 2
H42B H -0.109816 0.815190 0.166047 0.043 Uiso 0.188(3) 1 calc R U P B 2
C43B C -0.0315(10) 0.8776(10) 0.1372(10) 0.023(4) Uiso 0.188(3) 1 d . . P B 2
H43B H -0.045780 0.888147 0.183669 0.028 Uiso 0.188(3) 1 calc R U P B 2
C44B C 0.0260(15) 0.9024(14) 0.0797(12) 0.020(7) Uiso 0.188(3) 1 d . . P B 2
C45B C 0.0531(14) 0.8820(11) 0.0125(15) 0.018(5) Uiso 0.188(3) 1 d . . P B 2
C47B C -0.0381(17) 0.6946(16) 0.0260(15) 0.060 Uiso 0.188(3) 1 d . U P B 2
H47C H 0.020242 0.690510 -0.004018 0.072 Uiso 0.188(3) 1 calc R U P B 2
H47D H -0.037888 0.660514 0.074248 0.072 Uiso 0.188(3) 1 calc R U P B 2
C48B C -0.0765(17) 0.6702(18) -0.0099(16) 0.060 Uiso 0.188(3) 1 d . U P B 2
H48C H -0.047597 0.613007 -0.010411 0.072 Uiso 0.188(3) 1 calc R U P B 2
H48D H -0.067158 0.698718 -0.060918 0.072 Uiso 0.188(3) 1 calc R U P B 2
C49B C -0.1721(14) 0.6865(12) 0.0277(14) 0.060 Uiso 0.188(3) 1 d D U P B 2
H49C H -0.194145 0.679410 -0.004962 0.072 Uiso 0.188(3) 1 calc R U P B 2
H49D H -0.179671 0.645991 0.072415 0.072 Uiso 0.188(3) 1 calc R U P B 2
C50B C -0.2245(15) 0.7669(12) 0.0476(14) 0.060 Uiso 0.188(3) 1 d D U P B 2
H50C H -0.234267 0.806773 0.003922 0.072 Uiso 0.188(3) 1 calc R U P B 2
H50D H -0.279428 0.766005 0.083302 0.072 Uiso 0.188(3) 1 calc R U P B 2
C51B C -0.1799(12) 0.7876(16) 0.0790(13) 0.060 Uiso 0.188(3) 1 d D U P B 2
H51C H -0.212814 0.841747 0.088902 0.072 Uiso 0.188(3) 1 calc R U P B 2
H51D H -0.177677 0.751307 0.126011 0.072 Uiso 0.188(3) 1 calc R U P B 2
H1O H 0.537910 0.922150 0.085090 0.12(2) Uiso 1 1 d . . . . .
H4O H 0.403(3) 0.692(3) 0.233(3) 0.071(15) Uiso 1 1 d . . . . .
H9O H -0.034471 0.585310 0.406219 0.13(2) Uiso 1 1 d . . . . .
O1W O 0.1932(2) 0.7882(2) 0.7014(2) 0.0602(8) Uani 1 1 d . . . . .
O2W O 0.2926(2) 0.7056(2) 0.8000(2) 0.0638(9) Uani 1 1 d . . . . .
H2WA H 0.332569 0.702240 0.815941 0.32(7) Uiso 1 1 d . . . . .
H1WA H 0.162030 0.765500 0.700589 0.16(3) Uiso 1 1 d . . . . .
H2WB H 0.307040 0.739509 0.758050 0.14(3) Uiso 1 1 d . . . . .
H1WB H 0.182250 0.771640 0.748160 0.20(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2274(8) . ?
Co1 N1 1.891(2) . ?
Co1 N2 1.886(2) . ?
Co1 N3 1.900(2) . ?
Co1 N4 1.901(2) . ?
Co1 N5 1.962(2) . ?
Co2 Cl2 2.2296(8) . ?
Co2 N8 1.903(2) . ?
Co2 N9 1.909(2) . ?
Co2 N10 1.888(2) . ?
Co2 N11 1.882(2) . ?
Co2 N12 1.960(2) . ?
O1 N1 1.340(3) . ?
O1 H1O 0.914(2) . ?
O2 N2 1.334(3) . ?
O3 N3 1.351(3) . ?
O4 N4 1.360(3) . ?
O4 H4O 0.90(5) . ?
O7 N8 1.355(3) . ?
O8 N9 1.356(3) . ?
O8 H8O 0.9344(19) . ?
O9 N10 1.336(3) . ?
O9 H9O 0.963(2) . ?
O10 N11 1.332(3) . ?
O11 C86 1.227(4) . ?
O12 C97 1.209(4) . ?
O13 C103 1.229(4) . ?
O14 C106 1.228(4) . ?
O15 C109 1.223(4) . ?
O16 C112 1.231(5) . ?
O17 C115 1.259(6) . ?
O18 C118 1.216(6) . ?
N1 C7 1.304(4) . ?
N2 C8 1.305(4) . ?
N3 C21 1.297(4) . ?
N4 C22 1.295(4) . ?
N5 C29 1.349(4) . ?
N5 C33 1.340(3) . ?
N6 C46 1.402(4) . ?
N6 C34A 1.489(5) . ?
N6 C35A 1.355(5) . ?
N6 C34B 1.38(2) . ?
N6 C35B 1.66(2) . ?
N8 C58 1.295(4) . ?
N9 C59 1.294(4) . ?
N10 C72 1.305(4) . ?
N11 C73 1.302(4) . ?
N12 C80 1.341(4) . ?
N12 C84 1.346(4) . ?
N13 C85 1.459(4) . ?
N13 C86 1.393(4) . ?
N13 C97 1.402(4) . ?
N14 C92 1.438(5) . ?
N14 C98 1.463(5) . ?
N14 C102 1.473(5) . ?
N15 C103 1.328(4) . ?
N15 C104 1.438(5) . ?
N15 C105 1.453(4) . ?
N16 C106 1.328(5) . ?
N16 C107 1.449(5) . ?
N16 C108 1.454(5) . ?
N17 C109 1.332(5) . ?
N17 C110 1.436(5) . ?
N17 C111 1.456(5) . ?
N18 C112 1.323(5) . ?
N18 C113 1.451(5) . ?
N18 C114 1.449(5) . ?
N19 C115 1.300(6) . ?
N19 C116 1.466(6) . ?
N19 C117 1.447(6) . ?
N20 C118 1.356(6) . ?
N20 C119 1.484(6) . ?
N20 C120 1.408(6) . ?
C1 H1A 0.9500 . ?
C1 C2 1.384(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.474(4) . ?
C7 C8 1.476(4) . ?
C8 C9 1.481(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C15 C20 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 C21 1.475(4) . ?
C21 C22 1.476(4) . ?
C22 C23 1.476(4) . ?
C23 C24 1.399(4) . ?
C23 C28 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 C32 1.388(4) . ?
C31 C34A 1.520(5) . ?
C31 C34B 1.55(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C46 O6A 1.198(4) . ?
C46 C44A 1.509(6) . ?
C46 O6B 1.375(15) . ?
C46 C44B 1.32(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C57 1.394(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.373(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C57 C58 1.469(4) . ?
C58 C59 1.478(4) . ?
C59 C60 1.481(4) . ?
C60 C61 1.394(4) . ?
C60 C65 1.394(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C66 C71 1.401(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.396(4) . ?
C71 C72 1.473(4) . ?
C72 C73 1.477(4) . ?
C73 C74 1.482(4) . ?
C74 C75 1.389(4) . ?
C74 C79 1.395(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.374(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.384(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.378(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.396(4) . ?
C82 C83 1.383(4) . ?
C82 C85 1.502(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(4) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.474(5) . ?
C87 C88 1.392(5) . ?
C87 C96 1.384(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.389(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.345(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.409(5) . ?
C91 C92 1.410(5) . ?
C91 C96 1.452(5) . ?
C92 C93 1.354(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.430(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.383(5) . ?
C95 C96 1.401(5) . ?
C95 C97 1.474(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.548(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.500(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.526(7) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.524(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H103 0.9500 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H106 0.9500 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H112 0.9500 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 H115 0.9500 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H118 0.9500 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O5A C35A 1.231(5) . ?
N7A C41A 1.442(6) . ?
N7A C47A 1.438(5) . ?
N7A C51A 1.485(5) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.473(6) . ?
C36A C37A 1.383(6) . ?
C36A C45A 1.406(7) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.396(6) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.363(8) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.412(9) . ?
C40A C41A 1.428(6) . ?
C40A C45A 1.433(6) . ?
C41A C42A 1.393(6) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.406(7) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.370(6) . ?
C44A C45A 1.402(8) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.519(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.510(7) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.522(8) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.514(7) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
O5B C35B 1.27(2) . ?
N7B C41B 1.53(3) . ?
N7B C47B 1.60(3) . ?
N7B C51B 1.460(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.42(3) . ?
C36B C37B 1.41(3) . ?
C36B C45B 1.37(3) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.390(2) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.41(5) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.42(3) . ?
C40B C41B 1.390(2) . ?
C40B C45B 1.44(3) . ?
C41B C42B 1.48(3) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.42(3) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.34(3) . ?
C44B C45B 1.39(3) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.50(4) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.56(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.510(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.47(3) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
O1W H1WA 0.873(3) . ?
O1W H1WB 0.872(4) . ?
O2W H2WA 0.903(3) . ?
O2W H2WB 0.908(4) . ?

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
N1 Co1 Cl1 89.52(7) . . ?
N1 Co1 N3 98.63(10) . . ?
N1 Co1 N4 179.20(10) . . ?
N1 Co1 N5 90.29(10) . . ?
N2 Co1 Cl1 88.34(7) . . ?
N2 Co1 N1 81.98(10) . . ?
N2 Co1 N3 177.38(10) . . ?
N2 Co1 N4 98.66(10) . . ?
N2 Co1 N5 91.22(9) . . ?
N3 Co1 Cl1 89.11(7) . . ?
N3 Co1 N4 80.72(10) . . ?
N3 Co1 N5 91.33(9) . . ?
N4 Co1 Cl1 90.00(7) . . ?
N4 Co1 N5 90.19(10) . . ?
N5 Co1 Cl1 179.54(7) . . ?
N8 Co2 Cl2 88.74(7) . . ?
N8 Co2 N9 80.47(10) . . ?
N8 Co2 N12 92.33(9) . . ?
N9 Co2 Cl2 90.13(7) . . ?
N9 Co2 N12 90.38(10) . . ?
N10 Co2 Cl2 89.68(7) . . ?
N10 Co2 N8 98.66(10) . . ?
N10 Co2 N9 179.11(9) . . ?
N10 Co2 N12 89.82(10) . . ?
N11 Co2 Cl2 89.01(7) . . ?
N11 Co2 N8 177.62(10) . . ?
N11 Co2 N9 98.73(10) . . ?
N11 Co2 N10 82.14(10) . . ?
N11 Co2 N12 89.92(9) . . ?
N12 Co2 Cl2 178.87(7) . . ?
N1 O1 H1O 107.52(19) . . ?
N4 O4 H4O 104(3) . . ?
N9 O8 H8O 102.43(18) . . ?
N10 O9 H9O 100.01(18) . . ?
O1 N1 Co1 121.84(17) . . ?
C7 N1 Co1 116.44(18) . . ?
C7 N1 O1 121.7(2) . . ?
O2 N2 Co1 121.67(17) . . ?
C8 N2 Co1 116.45(18) . . ?
C8 N2 O2 121.9(2) . . ?
O3 N3 Co1 121.87(17) . . ?
C21 N3 Co1 117.12(18) . . ?
C21 N3 O3 121.0(2) . . ?
O4 N4 Co1 122.64(17) . . ?
C22 N4 Co1 117.42(19) . . ?
C22 N4 O4 119.9(2) . . ?
C29 N5 Co1 122.09(18) . . ?
C33 N5 Co1 120.42(19) . . ?
C33 N5 C29 117.5(2) . . ?
C46 N6 C34A 115.0(3) . . ?
C46 N6 C35B 107.6(8) . . ?
C35A N6 C46 128.8(3) . . ?
C35A N6 C34A 116.2(4) . . ?
C34B N6 C46 140.0(10) . . ?
C34B N6 C35B 111.8(13) . . ?
O7 N8 Co2 122.35(17) . . ?
C58 N8 Co2 117.52(19) . . ?
C58 N8 O7 120.0(2) . . ?
O8 N9 Co2 122.33(17) . . ?
C59 N9 Co2 117.22(18) . . ?
C59 N9 O8 120.4(2) . . ?
O9 N10 Co2 121.63(17) . . ?
C72 N10 Co2 116.42(18) . . ?
C72 N10 O9 121.9(2) . . ?
O10 N11 Co2 121.53(17) . . ?
C73 N11 Co2 116.30(18) . . ?
C73 N11 O10 122.1(2) . . ?
C80 N12 Co2 121.78(19) . . ?
C80 N12 C84 117.7(2) . . ?
C84 N12 Co2 120.50(19) . . ?
C86 N13 C85 117.7(3) . . ?
C86 N13 C97 124.0(3) . . ?
C97 N13 C85 118.3(3) . . ?
C92 N14 C98 114.2(3) . . ?
C92 N14 C102 115.9(3) . . ?
C98 N14 C102 109.8(3) . . ?
C103 N15 C104 121.7(3) . . ?
C103 N15 C105 121.3(3) . . ?
C104 N15 C105 117.0(3) . . ?
C106 N16 C107 122.8(3) . . ?
C106 N16 C108 120.4(3) . . ?
C107 N16 C108 116.9(3) . . ?
C109 N17 C110 121.9(3) . . ?
C109 N17 C111 120.5(3) . . ?
C110 N17 C111 117.6(3) . . ?
C112 N18 C113 120.7(4) . . ?
C112 N18 C114 121.8(3) . . ?
C114 N18 C113 117.2(3) . . ?
C115 N19 C116 122.6(4) . . ?
C115 N19 C117 121.7(5) . . ?
C117 N19 C116 115.7(4) . . ?
C118 N20 C119 117.8(5) . . ?
C118 N20 C120 125.8(5) . . ?
C120 N20 C119 116.4(4) . . ?
C2 C1 H1A 120.1 . . ?
C2 C1 C6 119.9(3) . . ?
C6 C1 H1A 120.1 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 120.2(2) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 120.5(3) . . ?
N1 C7 C6 123.5(2) . . ?
N1 C7 C8 112.5(2) . . ?
C6 C7 C8 124.1(2) . . ?
N2 C8 C7 112.7(2) . . ?
N2 C8 C9 122.4(2) . . ?
C7 C8 C9 124.9(2) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 120.0(3) . . ?
C14 C9 C10 119.4(3) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C21 119.8(3) . . ?
C19 C20 C15 119.2(3) . . ?
C19 C20 C21 121.0(3) . . ?
N3 C21 C20 124.5(2) . . ?
N3 C21 C22 112.6(2) . . ?
C20 C21 C22 122.9(2) . . ?
N4 C22 C21 112.1(2) . . ?
N4 C22 C23 124.1(2) . . ?
C23 C22 C21 123.8(2) . . ?
C24 C23 C22 121.5(3) . . ?
C28 C23 C22 119.2(3) . . ?
C28 C23 C24 119.2(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
N5 C29 H29 118.8 . . ?
N5 C29 C30 122.4(3) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C34A 122.8(3) . . ?
C30 C31 C34B 114.5(9) . . ?
C32 C31 C30 117.3(3) . . ?
C32 C31 C34A 119.6(3) . . ?
C32 C31 C34B 124.8(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
N5 C33 C32 123.2(3) . . ?
N5 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N6 C46 C44A 113.1(3) . . ?
O6A C46 N6 124.2(3) . . ?
O6A C46 C44A 122.7(4) . . ?
O6B C46 N6 98.4(7) . . ?
C44B C46 N6 134.1(10) . . ?
C44B C46 O6B 127.4(12) . . ?
C53 C52 H52 120.4 . . ?
C53 C52 C57 119.3(3) . . ?
C57 C52 H52 120.4 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.9(3) . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C58 119.3(3) . . ?
C56 C57 C52 120.0(3) . . ?
C56 C57 C58 120.6(3) . . ?
N8 C58 C57 124.5(2) . . ?
N8 C58 C59 112.2(2) . . ?
C57 C58 C59 123.1(3) . . ?
N9 C59 C58 112.4(2) . . ?
N9 C59 C60 124.0(2) . . ?
C58 C59 C60 123.5(2) . . ?
C61 C60 C59 121.6(3) . . ?
C61 C60 C65 119.2(3) . . ?
C65 C60 C59 119.1(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 119.7 . . ?
C64 C65 C60 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C67 C66 H66 119.8 . . ?
C67 C66 C71 120.4(3) . . ?
C71 C66 H66 119.8 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(3) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.4(3) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(3) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 C72 120.5(3) . . ?
C70 C71 C66 118.5(3) . . ?
C70 C71 C72 121.0(3) . . ?
N10 C72 C71 123.4(2) . . ?
N10 C72 C73 112.2(2) . . ?
C71 C72 C73 124.4(2) . . ?
N11 C73 C72 112.9(2) . . ?
N11 C73 C74 122.0(2) . . ?
C72 C73 C74 125.1(3) . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 C79 119.2(3) . . ?
C79 C74 C73 119.7(3) . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(3) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.7(3) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(3) . . ?
C79 C78 H78 119.8 . . ?
C74 C79 H79 119.9 . . ?
C78 C79 C74 120.1(3) . . ?
C78 C79 H79 119.9 . . ?
N12 C80 H80 118.7 . . ?
N12 C80 C81 122.5(3) . . ?
C81 C80 H80 118.7 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.7(3) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C85 120.4(3) . . ?
C83 C82 C81 117.5(3) . . ?
C83 C82 C85 122.1(3) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.7(3) . . ?
C84 C83 H83 120.2 . . ?
N12 C84 C83 122.9(3) . . ?
N12 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
N13 C85 C82 114.0(3) . . ?
N13 C85 H85A 108.7 . . ?
N13 C85 H85B 108.7 . . ?
C82 C85 H85A 108.7 . . ?
C82 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
O11 C86 N13 119.3(3) . . ?
O11 C86 C87 123.4(3) . . ?
N13 C86 C87 117.3(3) . . ?
C88 C87 C86 117.8(3) . . ?
C96 C87 C86 120.8(3) . . ?
C96 C87 C88 121.3(3) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(4) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.7(4) . . ?
C90 C89 H89 120.2 . . ?
C89 C90 H90 118.4 . . ?
C89 C90 C91 123.3(3) . . ?
C91 C90 H90 118.4 . . ?
C90 C91 C92 125.9(3) . . ?
C90 C91 C96 116.8(3) . . ?
C92 C91 C96 117.3(3) . . ?
C91 C92 N14 116.0(3) . . ?
C93 C92 N14 122.5(3) . . ?
C93 C92 C91 121.4(3) . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.7(3) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.4(4) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 C96 119.0(3) . . ?
C94 C95 C97 119.9(3) . . ?
C96 C95 C97 121.1(3) . . ?
C87 C96 C91 118.7(3) . . ?
C87 C96 C95 120.2(3) . . ?
C95 C96 C91 121.1(3) . . ?
O12 C97 N13 120.0(3) . . ?
O12 C97 C95 123.5(3) . . ?
N13 C97 C95 116.5(3) . . ?
N14 C98 H98A 109.7 . . ?
N14 C98 H98B 109.7 . . ?
N14 C98 C99 109.7(3) . . ?
H98A C98 H98B 108.2 . . ?
C99 C98 H98A 109.7 . . ?
C99 C98 H98B 109.7 . . ?
C98 C99 H99A 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
C100 C99 C98 110.2(4) . . ?
C100 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
C99 C100 H10A 109.6 . . ?
C99 C100 H10B 109.6 . . ?
C99 C100 C101 110.2(4) . . ?
H10A C100 H10B 108.1 . . ?
C101 C100 H10A 109.6 . . ?
C101 C100 H10B 109.6 . . ?
C100 C101 H10C 109.4 . . ?
C100 C101 H10D 109.4 . . ?
H10C C101 H10D 108.0 . . ?
C102 C101 C100 111.4(4) . . ?
C102 C101 H10C 109.4 . . ?
C102 C101 H10D 109.4 . . ?
N14 C102 C101 108.8(4) . . ?
N14 C102 H10E 109.9 . . ?
N14 C102 H10F 109.9 . . ?
C101 C102 H10E 109.9 . . ?
C101 C102 H10F 109.9 . . ?
H10E C102 H10F 108.3 . . ?
O13 C103 N15 126.6(3) . . ?
O13 C103 H103 116.7 . . ?
N15 C103 H103 116.7 . . ?
N15 C104 H10G 109.5 . . ?
N15 C104 H10H 109.5 . . ?
N15 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N15 C105 H10J 109.5 . . ?
N15 C105 H10K 109.5 . . ?
N15 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O14 C106 N16 126.2(4) . . ?
O14 C106 H106 116.9 . . ?
N16 C106 H106 116.9 . . ?
N16 C107 H10M 109.5 . . ?
N16 C107 H10N 109.5 . . ?
N16 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
N16 C108 H10P 109.5 . . ?
N16 C108 H10Q 109.5 . . ?
N16 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O15 C109 N17 125.1(4) . . ?
O15 C109 H109 117.4 . . ?
N17 C109 H109 117.4 . . ?
N17 C110 H11A 109.5 . . ?
N17 C110 H11B 109.5 . . ?
N17 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N17 C111 H11D 109.5 . . ?
N17 C111 H11E 109.5 . . ?
N17 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O16 C112 N18 125.3(4) . . ?
O16 C112 H112 117.4 . . ?
N18 C112 H112 117.4 . . ?
N18 C113 H11G 109.5 . . ?
N18 C113 H11H 109.5 . . ?
N18 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
N18 C114 H11J 109.5 . . ?
N18 C114 H11K 109.5 . . ?
N18 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O17 C115 N19 126.2(5) . . ?
O17 C115 H115 116.9 . . ?
N19 C115 H115 116.9 . . ?
N19 C116 H11M 109.5 . . ?
N19 C116 H11N 109.5 . . ?
N19 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
N19 C117 H11P 109.5 . . ?
N19 C117 H11Q 109.5 . . ?
N19 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
O18 C118 N20 124.5(6) . . ?
O18 C118 H118 117.8 . . ?
N20 C118 H118 117.8 . . ?
N20 C119 H11S 109.5 . . ?
N20 C119 H11T 109.5 . . ?
N20 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
N20 C120 H12A 109.5 . . ?
N20 C120 H12B 109.5 . . ?
N20 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C41A N7A C51A 114.2(4) . . ?
C47A N7A C41A 116.2(3) . . ?
C47A N7A C51A 110.4(3) . . ?
N6 C34A C31 110.1(3) . . ?
N6 C34A H34A 109.6 . . ?
N6 C34A H34B 109.6 . . ?
C31 C34A H34A 109.6 . . ?
C31 C34A H34B 109.6 . . ?
H34A C34A H34B 108.1 . . ?
N6 C35A C36A 116.5(4) . . ?
O5A C35A N6 119.5(5) . . ?
O5A C35A C36A 123.9(4) . . ?
C37A C36A C35A 117.7(5) . . ?
C37A C36A C45A 122.9(5) . . ?
C45A C36A C35A 119.5(4) . . ?
C36A C37A H37A 120.4 . . ?
C36A C37A C38A 119.1(4) . . ?
C38A C37A H37A 120.4 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0(4) . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 118.9 . . ?
C38A C39A C40A 122.2(4) . . ?
C40A C39A H39A 118.9 . . ?
C39A C40A C41A 124.1(4) . . ?
C39A C40A C45A 118.6(5) . . ?
C41A C40A C45A 117.2(5) . . ?
C40A C41A N7A 115.6(4) . . ?
C42A C41A N7A 124.1(4) . . ?
C42A C41A C40A 120.3(5) . . ?
C41A C42A H42A 119.9 . . ?
C41A C42A C43A 120.1(5) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.3 . . ?
C44A C43A C42A 121.4(5) . . ?
C44A C43A H43A 119.3 . . ?
C43A C44A C46 120.4(6) . . ?
C43A C44A C45A 119.2(6) . . ?
C45A C44A C46 120.4(4) . . ?
C36A C45A C40A 117.1(6) . . ?
C44A C45A C36A 121.4(4) . . ?
C44A C45A C40A 121.5(6) . . ?
N7A C47A H47A 109.4 . . ?
N7A C47A H47B 109.4 . . ?
N7A C47A C48A 111.0(4) . . ?
H47A C47A H47B 108.0 . . ?
C48A C47A H47A 109.4 . . ?
C48A C47A H47B 109.4 . . ?
C47A C48A H48A 109.6 . . ?
C47A C48A H48B 109.6 . . ?
H48A C48A H48B 108.2 . . ?
C49A C48A C47A 110.1(4) . . ?
C49A C48A H48A 109.6 . . ?
C49A C48A H48B 109.6 . . ?
C48A C49A H49A 109.6 . . ?
C48A C49A H49B 109.6 . . ?
C48A C49A C50A 110.1(4) . . ?
H49A C49A H49B 108.2 . . ?
C50A C49A H49A 109.6 . . ?
C50A C49A H49B 109.6 . . ?
C49A C50A H50A 109.1 . . ?
C49A C50A H50B 109.1 . . ?
H50A C50A H50B 107.8 . . ?
C51A C50A C49A 112.6(4) . . ?
C51A C50A H50A 109.1 . . ?
C51A C50A H50B 109.1 . . ?
N7A C51A C50A 109.3(4) . . ?
N7A C51A H51A 109.8 . . ?
N7A C51A H51B 109.8 . . ?
C50A C51A H51A 109.8 . . ?
C50A C51A H51B 109.8 . . ?
H51A C51A H51B 108.3 . . ?
C41B N7B C47B 109.8(18) . . ?
C51B N7B C41B 119(2) . . ?
C51B N7B C47B 109(2) . . ?
N6 C34B C31 114.6(15) . . ?
N6 C34B H34C 108.6 . . ?
N6 C34B H34D 108.6 . . ?
C31 C34B H34C 108.6 . . ?
C31 C34B H34D 108.6 . . ?
H34C C34B H34D 107.6 . . ?
O5B C35B N6 112(2) . . ?
O5B C35B C36B 131(2) . . ?
C36B C35B N6 116.9(14) . . ?
C37B C36B C35B 111(2) . . ?
C45B C36B C35B 122(2) . . ?
C45B C36B C37B 127(3) . . ?
C36B C37B H37B 121.0 . . ?
C38B C37B C36B 118(3) . . ?
C38B C37B H37B 121.0 . . ?
C37B C38B H38B 120.1 . . ?
C37B C38B C39B 120(3) . . ?
C39B C38B H38B 120.1 . . ?
C38B C39B H39B 120.8 . . ?
C38B C39B C40B 118(2) . . ?
C40B C39B H39B 120.8 . . ?
C39B C40B C45B 123.2(18) . . ?
C41B C40B C39B 121(2) . . ?
C41B C40B C45B 116(2) . . ?
C40B C41B N7B 116.3(19) . . ?
C40B C41B C42B 118.8(19) . . ?
C42B C41B N7B 124.9(15) . . ?
C41B C42B H42B 119.5 . . ?
C43B C42B C41B 121.0(18) . . ?
C43B C42B H42B 119.5 . . ?
C42B C43B H43B 121.2 . . ?
C44B C43B C42B 118(2) . . ?
C44B C43B H43B 121.2 . . ?
C46 C44B C43B 122(2) . . ?
C46 C44B C45B 115.6(18) . . ?
C43B C44B C45B 122(2) . . ?
C36B C45B C40B 113(3) . . ?
C36B C45B C44B 124(2) . . ?
C44B C45B C40B 123(2) . . ?
N7B C47B H47C 110.5 . . ?
N7B C47B H47D 110.5 . . ?
H47C C47B H47D 108.7 . . ?
C48B C47B N7B 106(2) . . ?
C48B C47B H47C 110.5 . . ?
C48B C47B H47D 110.5 . . ?
C47B C48B H48C 108.8 . . ?
C47B C48B H48D 108.8 . . ?
C47B C48B C49B 114(2) . . ?
H48C C48B H48D 107.7 . . ?
C49B C48B H48C 108.8 . . ?
C49B C48B H48D 108.8 . . ?
C48B C49B H49C 108.2 . . ?
C48B C49B H49D 108.2 . . ?
H49C C49B H49D 107.3 . . ?
C50B C49B C48B 116(2) . . ?
C50B C49B H49C 108.2 . . ?
C50B C49B H49D 108.2 . . ?
C49B C50B H50C 109.9 . . ?
C49B C50B H50D 109.9 . . ?
H50C C50B H50D 108.3 . . ?
C51B C50B C49B 109(2) . . ?
C51B C50B H50C 109.9 . . ?
C51B C50B H50D 109.9 . . ?
N7B C51B C50B 115(2) . . ?
N7B C51B H51C 108.5 . . ?
N7B C51B H51D 108.5 . . ?
C50B C51B H51C 108.5 . . ?
C50B C51B H51D 108.5 . . ?
H51C C51B H51D 107.5 . . ?
H1WA O1W H1WB 90.7(4) . . ?
H2WA O2W H2WB 94.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C7 C6 -177.2(2) . . . . ?
Co1 N1 C7 C8 0.5(3) . . . . ?
Co1 N2 C8 C7 0.8(3) . . . . ?
Co1 N2 C8 C9 -179.2(2) . . . . ?
Co1 N3 C21 C20 175.6(2) . . . . ?
Co1 N3 C21 C22 -1.1(3) . . . . ?
Co1 N4 C22 C21 -2.8(3) . . . . ?
Co1 N4 C22 C23 176.2(2) . . . . ?
Co1 N5 C29 C30 -178.7(2) . . . . ?
Co1 N5 C33 C32 178.9(2) . . . . ?
Co2 N8 C58 C57 -173.7(2) . . . . ?
Co2 N8 C58 C59 2.6(3) . . . . ?
Co2 N9 C59 C58 4.3(3) . . . . ?
Co2 N9 C59 C60 -174.3(2) . . . . ?
Co2 N10 C72 C71 178.9(2) . . . . ?
Co2 N10 C72 C73 0.5(3) . . . . ?
Co2 N11 C73 C72 -1.9(3) . . . . ?
Co2 N11 C73 C74 177.1(2) . . . . ?
Co2 N12 C80 C81 -177.5(2) . . . . ?
Co2 N12 C84 C83 177.7(2) . . . . ?
Cl1 Co1 N1 O1 -88.63(19) . . . . ?
Cl1 Co1 N1 C7 88.3(2) . . . . ?
Cl1 Co1 N2 O2 90.31(19) . . . . ?
Cl1 Co1 N2 C8 -90.2(2) . . . . ?
Cl2 Co2 N10 O9 87.82(19) . . . . ?
Cl2 Co2 N10 C72 -90.2(2) . . . . ?
Cl2 Co2 N11 O10 -90.54(19) . . . . ?
Cl2 Co2 N11 C73 91.5(2) . . . . ?
O1 N1 C7 C6 -0.3(4) . . . . ?
O1 N1 C7 C8 177.5(2) . . . . ?
O2 N2 C8 C7 -179.7(2) . . . . ?
O2 N2 C8 C9 0.3(4) . . . . ?
O3 N3 C21 C20 -2.8(4) . . . . ?
O3 N3 C21 C22 -179.5(2) . . . . ?
O4 N4 C22 C21 177.0(2) . . . . ?
O4 N4 C22 C23 -4.0(4) . . . . ?
O7 N8 C58 C57 2.8(4) . . . . ?
O7 N8 C58 C59 179.1(2) . . . . ?
O8 N9 C59 C58 -177.5(2) . . . . ?
O8 N9 C59 C60 3.9(4) . . . . ?
O9 N10 C72 C71 0.9(4) . . . . ?
O9 N10 C72 C73 -177.6(2) . . . . ?
O10 N11 C73 C72 -179.8(2) . . . . ?
O10 N11 C73 C74 -0.8(4) . . . . ?
O11 C86 C87 C88 1.5(5) . . . . ?
O11 C86 C87 C96 -178.0(3) . . . . ?
N1 Co1 N2 O2 -179.9(2) . . . . ?
N1 Co1 N2 C8 -0.5(2) . . . . ?
N1 C7 C8 N2 -0.9(3) . . . . ?
N1 C7 C8 C9 179.1(2) . . . . ?
N2 Co1 N1 O1 -177.0(2) . . . . ?
N2 Co1 N1 C7 -0.1(2) . . . . ?
N2 C8 C9 C10 125.6(3) . . . . ?
N2 C8 C9 C14 -52.3(4) . . . . ?
N3 Co1 N1 O1 0.4(2) . . . . ?
N3 Co1 N1 C7 177.4(2) . . . . ?
N3 C21 C22 N4 2.5(3) . . . . ?
N3 C21 C22 C23 -176.5(2) . . . . ?
N4 Co1 N2 O2 0.6(2) . . . . ?
N4 Co1 N2 C8 -180.0(2) . . . . ?
N4 C22 C23 C24 126.9(3) . . . . ?
N4 C22 C23 C28 -55.7(4) . . . . ?
N5 Co1 N1 O1 91.8(2) . . . . ?
N5 Co1 N1 C7 -91.3(2) . . . . ?
N5 Co1 N2 O2 -89.8(2) . . . . ?
N5 Co1 N2 C8 89.7(2) . . . . ?
N5 C29 C30 C31 0.2(5) . . . . ?
N6 C46 C44A C43A 177.6(3) . . . . ?
N6 C46 C44A C45A -2.7(5) . . . . ?
N6 C46 C44B C43B 175.6(12) . . . . ?
N6 C46 C44B C45B -4(3) . . . . ?
N6 C35A C36A C37A 175.9(3) . . . . ?
N6 C35A C36A C45A -4.4(5) . . . . ?
N6 C35B C36B C37B 176.5(13) . . . . ?
N6 C35B C36B C45B -2(3) . . . . ?
N8 Co2 N10 O9 -0.9(2) . . . . ?
N8 Co2 N10 C72 -178.9(2) . . . . ?
N8 C58 C59 N9 -4.4(3) . . . . ?
N8 C58 C59 C60 174.2(2) . . . . ?
N9 Co2 N11 O10 -0.6(2) . . . . ?
N9 Co2 N11 C73 -178.5(2) . . . . ?
N9 C59 C60 C61 -128.3(3) . . . . ?
N9 C59 C60 C65 54.5(4) . . . . ?
N10 Co2 N11 O10 179.6(2) . . . . ?
N10 Co2 N11 C73 1.7(2) . . . . ?
N10 C72 C73 N11 0.9(4) . . . . ?
N10 C72 C73 C74 -178.0(3) . . . . ?
N11 Co2 N10 O9 176.9(2) . . . . ?
N11 Co2 N10 C72 -1.2(2) . . . . ?
N11 C73 C74 C75 -126.3(3) . . . . ?
N11 C73 C74 C79 51.0(4) . . . . ?
N12 Co2 N10 O9 -93.2(2) . . . . ?
N12 Co2 N10 C72 88.8(2) . . . . ?
N12 Co2 N11 O10 89.8(2) . . . . ?
N12 Co2 N11 C73 -88.1(2) . . . . ?
N12 C80 C81 C82 -0.3(5) . . . . ?
N13 C86 C87 C88 -177.9(3) . . . . ?
N13 C86 C87 C96 2.6(4) . . . . ?
N14 C92 C93 C94 178.6(3) . . . . ?
N14 C98 C99 C100 58.6(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C6 C7 N1 -48.2(4) . . . . ?
C1 C6 C7 C8 134.3(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C5 C6 C7 N1 132.1(3) . . . . ?
C5 C6 C7 C8 -45.4(4) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C7 C8 N2 176.9(2) . . . . ?
C6 C7 C8 C9 -3.2(4) . . . . ?
C7 C8 C9 C10 -54.4(4) . . . . ?
C7 C8 C9 C14 127.7(3) . . . . ?
C8 C9 C10 C11 -177.3(3) . . . . ?
C8 C9 C14 C13 177.8(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C20 C21 N3 -52.4(4) . . . . ?
C15 C20 C21 C22 123.9(3) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
C16 C15 C20 C21 -176.2(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C15 -1.0(4) . . . . ?
C18 C19 C20 C21 176.5(3) . . . . ?
C19 C20 C21 N3 130.0(3) . . . . ?
C19 C20 C21 C22 -53.6(4) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C20 C21 C22 N4 -174.3(2) . . . . ?
C20 C21 C22 C23 6.7(4) . . . . ?
C21 C22 C23 C24 -54.2(4) . . . . ?
C21 C22 C23 C28 123.2(3) . . . . ?
C22 C23 C24 C25 176.7(3) . . . . ?
C22 C23 C28 C27 -175.9(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C23 C28 C27 1.5(4) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C23 -1.2(4) . . . . ?
C28 C23 C24 C25 -0.6(4) . . . . ?
C29 N5 C33 C32 -0.2(4) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C29 C30 C31 C34A 173.0(4) . . . . ?
C29 C30 C31 C34B -161.4(10) . . . . ?
C30 C31 C32 C33 1.3(5) . . . . ?
C30 C31 C34A N6 138.1(3) . . . . ?
C30 C31 C34B N6 163.8(11) . . . . ?
C31 C32 C33 N5 -0.7(5) . . . . ?
C32 C31 C34A N6 -48.0(5) . . . . ?
C32 C31 C34B N6 5(2) . . . . ?
C33 N5 C29 C30 0.4(4) . . . . ?
C46 N6 C34A C31 102.8(4) . . . . ?
C46 N6 C35A O5A -179.6(3) . . . . ?
C46 N6 C35A C36A 0.6(5) . . . . ?
C46 N6 C34B C31 63(2) . . . . ?
C46 N6 C35B O5B -174.9(11) . . . . ?
C46 N6 C35B C36B 3.0(17) . . . . ?
C46 C44A C45A C36A -0.8(6) . . . . ?
C46 C44A C45A C40A 179.3(3) . . . . ?
C46 C44B C45B C36B 5(3) . . . . ?
C46 C44B C45B C40B -176.0(16) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C52 C57 C58 N8 59.0(4) . . . . ?
C52 C57 C58 C59 -117.0(3) . . . . ?
C53 C52 C57 C56 -0.5(5) . . . . ?
C53 C52 C57 C58 175.3(3) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C54 C55 C56 C57 0.9(5) . . . . ?
C55 C56 C57 C52 -0.3(5) . . . . ?
C55 C56 C57 C58 -176.1(3) . . . . ?
C56 C57 C58 N8 -125.2(3) . . . . ?
C56 C57 C58 C59 58.9(4) . . . . ?
C57 C52 C53 C54 0.8(5) . . . . ?
C57 C58 C59 N9 172.0(2) . . . . ?
C57 C58 C59 C60 -9.4(4) . . . . ?
C58 C59 C60 C61 53.2(4) . . . . ?
C58 C59 C60 C65 -123.9(3) . . . . ?
C59 C60 C61 C62 -176.7(3) . . . . ?
C59 C60 C65 C64 175.4(3) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C61 C60 C65 C64 -1.8(4) . . . . ?
C61 C62 C63 C64 -1.7(5) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
C63 C64 C65 C60 1.5(5) . . . . ?
C65 C60 C61 C62 0.4(4) . . . . ?
C66 C67 C68 C69 0.8(5) . . . . ?
C66 C71 C72 N10 44.7(4) . . . . ?
C66 C71 C72 C73 -137.0(3) . . . . ?
C67 C66 C71 C70 -0.5(4) . . . . ?
C67 C66 C71 C72 179.3(3) . . . . ?
C67 C68 C69 C70 0.0(5) . . . . ?
C68 C69 C70 C71 -1.0(5) . . . . ?
C69 C70 C71 C66 1.3(4) . . . . ?
C69 C70 C71 C72 -178.5(3) . . . . ?
C70 C71 C72 N10 -135.5(3) . . . . ?
C70 C71 C72 C73 42.7(4) . . . . ?
C71 C66 C67 C68 -0.5(5) . . . . ?
C71 C72 C73 N11 -177.5(3) . . . . ?
C71 C72 C73 C74 3.5(4) . . . . ?
C72 C73 C74 C75 52.6(4) . . . . ?
C72 C73 C74 C79 -130.1(3) . . . . ?
C73 C74 C75 C76 177.2(3) . . . . ?
C73 C74 C79 C78 -177.6(3) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C74 C79 C78 -0.2(4) . . . . ?
C75 C76 C77 C78 -0.2(5) . . . . ?
C76 C77 C78 C79 -0.2(5) . . . . ?
C77 C78 C79 C74 0.4(5) . . . . ?
C79 C74 C75 C76 -0.1(4) . . . . ?
C80 N12 C84 C83 -0.8(4) . . . . ?
C80 C81 C82 C83 -0.6(5) . . . . ?
C80 C81 C82 C85 -178.8(3) . . . . ?
C81 C82 C83 C84 0.8(5) . . . . ?
C81 C82 C85 N13 -155.1(3) . . . . ?
C82 C83 C84 N12 -0.1(5) . . . . ?
C83 C82 C85 N13 26.8(5) . . . . ?
C84 N12 C80 C81 1.0(4) . . . . ?
C85 N13 C86 O11 -2.2(4) . . . . ?
C85 N13 C86 C87 177.2(3) . . . . ?
C85 N13 C97 O12 1.0(4) . . . . ?
C85 N13 C97 C95 -179.1(3) . . . . ?
C85 C82 C83 C84 179.0(3) . . . . ?
C86 N13 C85 C82 86.6(4) . . . . ?
C86 N13 C97 O12 -178.8(3) . . . . ?
C86 N13 C97 C95 1.1(4) . . . . ?
C86 C87 C88 C89 177.1(3) . . . . ?
C86 C87 C96 C91 179.4(3) . . . . ?
C86 C87 C96 C95 -0.4(5) . . . . ?
C87 C88 C89 C90 3.6(5) . . . . ?
C88 C87 C96 C91 -0.1(5) . . . . ?
C88 C87 C96 C95 -179.9(3) . . . . ?
C88 C89 C90 C91 -0.3(6) . . . . ?
C89 C90 C91 C92 178.2(3) . . . . ?
C89 C90 C91 C96 -3.1(5) . . . . ?
C90 C91 C92 N14 0.1(5) . . . . ?
C90 C91 C92 C93 176.2(3) . . . . ?
C90 C91 C96 C87 3.2(4) . . . . ?
C90 C91 C96 C95 -177.0(3) . . . . ?
C91 C92 C93 C94 2.8(5) . . . . ?
C92 N14 C98 C99 164.3(4) . . . . ?
C92 N14 C102 C101 -165.6(3) . . . . ?
C92 C91 C96 C87 -178.0(3) . . . . ?
C92 C91 C96 C95 1.8(4) . . . . ?
C92 C93 C94 C95 -2.3(5) . . . . ?
C93 C94 C95 C96 1.6(5) . . . . ?
C93 C94 C95 C97 -178.5(3) . . . . ?
C94 C95 C96 C87 178.3(3) . . . . ?
C94 C95 C96 C91 -1.4(4) . . . . ?
C94 C95 C97 O12 1.3(5) . . . . ?
C94 C95 C97 N13 -178.7(3) . . . . ?
C96 C87 C88 C89 -3.4(5) . . . . ?
C96 C91 C92 N14 -178.6(3) . . . . ?
C96 C91 C92 C93 -2.5(5) . . . . ?
C96 C95 C97 O12 -178.8(3) . . . . ?
C96 C95 C97 N13 1.2(4) . . . . ?
C97 N13 C85 C82 -93.2(4) . . . . ?
C97 N13 C86 O11 177.6(3) . . . . ?
C97 N13 C86 C87 -3.0(4) . . . . ?
C97 C95 C96 C87 -1.6(4) . . . . ?
C97 C95 C96 C91 178.7(3) . . . . ?
C98 N14 C92 C91 -72.9(4) . . . . ?
C98 N14 C92 C93 111.0(4) . . . . ?
C98 N14 C102 C101 63.1(4) . . . . ?
C98 C99 C100 C101 -53.3(6) . . . . ?
C99 C100 C101 C102 54.2(6) . . . . ?
C100 C101 C102 N14 -58.3(5) . . . . ?
C102 N14 C92 C91 157.9(3) . . . . ?
C102 N14 C92 C93 -18.2(5) . . . . ?
C102 N14 C98 C99 -63.5(5) . . . . ?
C104 N15 C103 O13 -2.5(5) . . . . ?
C105 N15 C103 O13 178.6(3) . . . . ?
C107 N16 C106 O14 2.2(6) . . . . ?
C108 N16 C106 O14 -178.3(3) . . . . ?
C110 N17 C109 O15 179.2(4) . . . . ?
C111 N17 C109 O15 -1.1(6) . . . . ?
C113 N18 C112 O16 3.2(6) . . . . ?
C114 N18 C112 O16 176.7(4) . . . . ?
C116 N19 C115 O17 174.7(6) . . . . ?
C117 N19 C115 O17 -6.4(10) . . . . ?
C119 N20 C118 O18 176.6(5) . . . . ?
C120 N20 C118 O18 -1.6(8) . . . . ?
O5A C35A C36A C37A -3.9(6) . . . . ?
O5A C35A C36A C45A 175.8(4) . . . . ?
O6A C46 C44A C43A -1.6(5) . . . . ?
O6A C46 C44A C45A 178.1(3) . . . . ?
N7A C41A C42A C43A 177.5(4) . . . . ?
N7A C47A C48A C49A -59.2(5) . . . . ?
C34A N6 C46 O6A 2.2(4) . . . . ?
C34A N6 C46 C44A -177.0(3) . . . . ?
C34A N6 C35A O5A 0.2(5) . . . . ?
C34A N6 C35A C36A -179.6(3) . . . . ?
C34A C31 C32 C33 -172.9(3) . . . . ?
C35A N6 C46 O6A -178.0(3) . . . . ?
C35A N6 C46 C44A 2.9(4) . . . . ?
C35A N6 C34A C31 -77.1(4) . . . . ?
C35A C36A C37A C38A 179.0(4) . . . . ?
C35A C36A C45A C40A -175.7(3) . . . . ?
C35A C36A C45A C44A 4.5(6) . . . . ?
C36A C37A C38A C39A -1.5(7) . . . . ?
C37A C36A C45A C40A 4.1(6) . . . . ?
C37A C36A C45A C44A -175.8(4) . . . . ?
C37A C38A C39A C40A 0.1(10) . . . . ?
C38A C39A C40A C41A -179.0(5) . . . . ?
C38A C39A C40A C45A 3.4(10) . . . . ?
C39A C40A C41A N7A 8.0(7) . . . . ?
C39A C40A C41A C42A -173.7(6) . . . . ?
C39A C40A C45A C36A -5.3(6) . . . . ?
C39A C40A C45A C44A 174.6(5) . . . . ?
C40A C41A C42A C43A -0.6(7) . . . . ?
C41A N7A C47A C48A -165.0(4) . . . . ?
C41A N7A C51A C50A 167.0(4) . . . . ?
C41A C40A C45A C36A 176.9(3) . . . . ?
C41A C40A C45A C44A -3.2(5) . . . . ?
C41A C42A C43A C44A -3.8(7) . . . . ?
C42A C43A C44A C46 -175.7(4) . . . . ?
C42A C43A C44A C45A 4.5(6) . . . . ?
C43A C44A C45A C36A 178.9(4) . . . . ?
C43A C44A C45A C40A -0.9(6) . . . . ?
C45A C36A C37A C38A -0.7(6) . . . . ?
C45A C40A C41A N7A -174.3(3) . . . . ?
C45A C40A C41A C42A 3.9(6) . . . . ?
C47A N7A C41A C40A 67.3(5) . . . . ?
C47A N7A C41A C42A -110.8(5) . . . . ?
C47A N7A C51A C50A -59.9(5) . . . . ?
C47A C48A C49A C50A 52.4(6) . . . . ?
C48A C49A C50A C51A -52.1(6) . . . . ?
C49A C50A C51A N7A 54.9(5) . . . . ?
C51A N7A C41A C40A -162.3(4) . . . . ?
C51A N7A C41A C42A 19.5(6) . . . . ?
C51A N7A C47A C48A 62.9(5) . . . . ?
O5B C35B C36B C37B -6(3) . . . . ?
O5B C35B C36B C45B 175.8(19) . . . . ?
O6B C46 C44B C43B 1(3) . . . . ?
O6B C46 C44B C45B -178.9(15) . . . . ?
N7B C41B C42B C43B -173(2) . . . . ?
N7B C47B C48B C49B -52(3) . . . . ?
C34B N6 C46 O6B 6.1(16) . . . . ?
C34B N6 C46 C44B -170(2) . . . . ?
C34B N6 C35B O5B -2.1(18) . . . . ?
C34B N6 C35B C36B 175.9(16) . . . . ?
C34B C31 C32 C33 159.5(11) . . . . ?
C35B N6 C46 O6B 175.8(9) . . . . ?
C35B N6 C46 C44B -0.2(16) . . . . ?
C35B N6 C34B C31 -106.5(15) . . . . ?
C35B C36B C37B C38B 178(2) . . . . ?
C35B C36B C45B C40B 178.5(17) . . . . ?
C35B C36B C45B C44B -3(4) . . . . ?
C36B C37B C38B C39B 6(4) . . . . ?
C37B C36B C45B C40B 1(3) . . . . ?
C37B C36B C45B C44B 179.4(19) . . . . ?
C37B C38B C39B C40B -6(4) . . . . ?
C38B C39B C40B C41B 179(2) . . . . ?
C38B C39B C40B C45B 3(3) . . . . ?
C39B C40B C41B N7B -5(3) . . . . ?
C39B C40B C41B C42B 171.8(18) . . . . ?
C39B C40B C45B C36B 0(3) . . . . ?
C39B C40B C45B C44B -179(2) . . . . ?
C40B C41B C42B C43B 11(3) . . . . ?
C41B N7B C47B C48B -167(2) . . . . ?
C41B N7B C51B C50B 167(2) . . . . ?
C41B C40B C45B C36B -176.7(19) . . . . ?
C41B C40B C45B C44B 5(3) . . . . ?
C41B C42B C43B C44B -2(3) . . . . ?
C42B C43B C44B C46 175.0(17) . . . . ?
C42B C43B C44B C45B -6(3) . . . . ?
C43B C44B C45B C36B -174(2) . . . . ?
C43B C44B C45B C40B 5(4) . . . . ?
C45B C36B C37B C38B -4(3) . . . . ?
C45B C40B C41B N7B 171.6(19) . . . . ?
C45B C40B C41B C42B -12(3) . . . . ?
C47B N7B C41B C40B 73(3) . . . . ?
C47B N7B C41B C42B -104(2) . . . . ?
C47B N7B C51B C50B -66(3) . . . . ?
C47B C48B C49B C50B 46(3) . . . . ?
C48B C49B C50B C51B -43(3) . . . . ?
C49B C50B C51B N7B 55(3) . . . . ?
C51B N7B C41B C40B -161(2) . . . . ?
C51B N7B C41B C42B 23(4) . . . . ?
C51B N7B C47B C48B 61(3) . . . . ?

_shelx_SHELXL_version_number     2019/2
