# Electronic Supplementary Material (ESI) 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. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2321233'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H90 Co6 N6 O18'
_chemical_formula_sum            'C48 H90 Co6 N6 O18'
_chemical_formula_weight         1392.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2702(2)
_cell_length_b                   13.7088(3)
_cell_length_c                   17.3126(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.439(2)
_cell_angle_gamma                90
_cell_volume                     2911.23(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1500
_cell_measurement_theta_min      2.9087
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet-pink
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.858
_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       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15030
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '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                5973
_reflns_number_total             6780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+4.8058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20 \\sim C20A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.002 within 2A
3. Others
 Sof(H19C)=Sof(H19D)=Sof(H21C)=Sof(H21D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(H21A)=Sof(H21B)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C19(H19C,
 H19D), C21(H21A,H21B), C21(H21C,H21D), C22(H22A,H22B), C20(H20A,H20B),
 C20A(H20C,H20D)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0043(2) -0.0511(2) 0.14400(13) 0.0144(5) Uani 1 1 d . . . . .
H1A H -0.020230 -0.119818 0.145880 0.017 Uiso 1 1 calc R U . . .
H1B H -0.059880 -0.008805 0.151826 0.017 Uiso 1 1 calc R U . . .
C2 C 0.0883(2) -0.0331(2) 0.20842(14) 0.0159(5) Uani 1 1 d . . . . .
H2A H 0.098876 0.038006 0.215387 0.019 Uiso 1 1 calc R U . . .
H2B H 0.061459 -0.060161 0.257413 0.019 Uiso 1 1 calc R U . . .
C3 C 0.2769(2) -0.0579(2) 0.25160(15) 0.0204(6) Uani 1 1 d . . . . .
H3A H 0.244652 -0.061781 0.303369 0.025 Uiso 1 1 calc R U . . .
H3B H 0.308098 0.007994 0.244696 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3644(2) -0.1364(2) 0.24236(17) 0.0254(6) Uani 1 1 d . . . . .
H4A H 0.390862 -0.160411 0.293397 0.030 Uiso 1 1 calc R U . . .
H4B H 0.427014 -0.110523 0.213788 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3066(2) -0.2184(2) 0.19628(18) 0.0285(7) Uani 1 1 d . . . . .
H5A H 0.337755 -0.225106 0.144351 0.034 Uiso 1 1 calc R U . . .
H5B H 0.313940 -0.281554 0.223726 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1876(2) -0.18733(19) 0.19014(15) 0.0190(5) Uani 1 1 d . . . . .
H6A H 0.152607 -0.211770 0.141774 0.023 Uiso 1 1 calc R U . . .
H6B H 0.146422 -0.211531 0.234690 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2052(2) -0.1752(2) -0.04004(15) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.2351(2) -0.2751(2) -0.06881(19) 0.0288(7) Uani 1 1 d . . . . .
H8A H 0.196408 -0.324703 -0.039385 0.043 Uiso 1 1 calc R U . . .
H8B H 0.313937 -0.284845 -0.062080 0.043 Uiso 1 1 calc R U . . .
H8C H 0.214625 -0.280709 -0.123704 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4148(2) 0.0867(2) 0.12594(14) 0.0157(5) Uani 1 1 d . . . . .
C10 C 0.5327(2) 0.0905(2) 0.15377(19) 0.0270(7) Uani 1 1 d . . . . .
H10A H 0.551416 0.029782 0.180913 0.041 Uiso 1 1 calc R U . . .
H10B H 0.543152 0.145817 0.189024 0.041 Uiso 1 1 calc R U . . .
H10C H 0.579965 0.098309 0.109372 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0665(2) 0.2263(2) 0.17231(15) 0.0180(5) Uani 1 1 d . . . . .
H11A H 0.023787 0.186287 0.208265 0.022 Uiso 1 1 calc R U . . .
H11B H 0.018023 0.277123 0.149686 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1623(2) 0.2735(2) 0.21522(15) 0.0188(5) Uani 1 1 d . . . . .
H12A H 0.135214 0.314762 0.257553 0.023 Uiso 1 1 calc R U . . .
H12B H 0.209657 0.222233 0.238359 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1710(2) 0.4274(2) 0.14471(17) 0.0222(6) Uani 1 1 d . . . . .
H13A H 0.139574 0.455519 0.191869 0.027 Uiso 1 1 calc R U . . .
H13B H 0.112038 0.418343 0.105304 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2602(3) 0.4928(2) 0.11425(19) 0.0300(7) Uani 1 1 d . . . . .
H14A H 0.251345 0.560626 0.132766 0.036 Uiso 1 1 calc R U . . .
H14B H 0.259093 0.492928 0.057054 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3674(2) 0.4479(2) 0.14680(17) 0.0264(6) Uani 1 1 d . . . . .
H15A H 0.412062 0.421759 0.104683 0.032 Uiso 1 1 calc R U . . .
H15B H 0.410735 0.496996 0.176164 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3301(2) 0.3665(2) 0.19947(16) 0.0209(6) Uani 1 1 d . . . . .
H16A H 0.384050 0.312852 0.201916 0.025 Uiso 1 1 calc R U . . .
H16B H 0.318191 0.391030 0.252387 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2531(2) 0.0929(2) -0.07539(14) 0.0159(5) Uani 1 1 d . . . . .
H17A H 0.212695 0.134503 -0.113043 0.019 Uiso 1 1 calc R U . . .
H17B H 0.254780 0.025658 -0.096234 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3692(2) 0.1309(2) -0.06445(15) 0.0173(5) Uani 1 1 d . . . . .
H18A H 0.409122 0.089315 -0.026534 0.021 Uiso 1 1 calc R U . . .
H18B H 0.407082 0.126896 -0.114157 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3458(2) 0.3012(2) -0.10205(16) 0.0235(6) Uani 1 1 d . . . . .
H19A H 0.266161 0.307732 -0.111124 0.028 Uiso 0.824(6) 1 calc R U P A -1
H19B H 0.379290 0.278009 -0.150125 0.028 Uiso 0.824(6) 1 calc R U P A -1
H19C H 0.310766 0.265230 -0.145575 0.028 Uiso 0.176(6) 1 calc R U P A 2
H19D H 0.295097 0.352800 -0.085307 0.028 Uiso 0.176(6) 1 calc R U P A 2
C21 C 0.5057(2) 0.3629(2) -0.04249(19) 0.0276(7) Uani 1 1 d . . . . .
H21A H 0.560772 0.358766 -0.083167 0.033 Uiso 0.824(6) 1 calc R U P A -1
H21B H 0.532033 0.408480 -0.001808 0.033 Uiso 0.824(6) 1 calc R U P A -1
H21C H 0.584599 0.375478 -0.047667 0.033 Uiso 0.176(6) 1 calc R U P A 2
H21D H 0.471705 0.416191 -0.012956 0.033 Uiso 0.176(6) 1 calc R U P A 2
C22 C 0.4825(2) 0.2622(2) -0.00866(16) 0.0202(6) Uani 1 1 d . . . . .
H22A H 0.537096 0.214386 -0.026118 0.024 Uiso 1 1 calc R U . . .
H22B H 0.485742 0.264823 0.048495 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0612(2) 0.3106(2) -0.04163(15) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.0220(3) 0.3952(2) -0.0904(2) 0.0336(8) Uani 1 1 d . . . . .
H24A H -0.002549 0.371351 -0.141311 0.050 Uiso 1 1 calc R U . . .
H24B H 0.081790 0.441745 -0.096602 0.050 Uiso 1 1 calc R U . . .
H24C H -0.038704 0.427607 -0.065116 0.050 Uiso 1 1 calc R U . . .
N1 N 0.19354(17) -0.07907(16) 0.19027(12) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.22623(17) 0.33383(16) 0.16217(13) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.37029(18) 0.23336(17) -0.03688(12) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.04831(13) -0.03135(13) 0.06993(9) 0.0121(3) Uani 1 1 d . . . . .
O2 O 0.26011(14) -0.14210(14) 0.01727(10) 0.0178(4) Uani 1 1 d . . . . .
O3 O 0.37848(14) 0.00651(13) 0.10113(11) 0.0176(4) Uani 1 1 d . . . . .
O4 O 0.36230(15) 0.16576(14) 0.12788(10) 0.0183(4) Uani 1 1 d . . . . .
O5 O 0.10823(14) 0.16744(13) 0.11361(10) 0.0140(4) Uani 1 1 d . . . . .
O6 O 0.19911(14) 0.09321(13) -0.00393(9) 0.0123(3) Uani 1 1 d . . . . .
O7 O 0.15196(15) 0.32132(14) -0.00676(11) 0.0179(4) Uani 1 1 d . . . . .
O8 O 0.00082(15) 0.23703(14) -0.03924(11) 0.0192(4) Uani 1 1 d . . . . .
O9 O -0.12770(14) 0.13162(14) 0.07367(10) 0.0168(4) Uani 1 1 d . . . . .
Co1 Co 0.21673(3) -0.01862(3) 0.07356(2) 0.01194(8) Uani 1 1 d . . . . .
Co2 Co 0.02487(3) 0.10887(2) 0.02252(2) 0.01070(8) Uani 1 1 d . . . . .
Co3 Co 0.23760(3) 0.22144(2) 0.05946(2) 0.01155(8) Uani 1 1 d . . . . .
C20 C 0.3946(3) 0.3958(3) -0.0766(2) 0.0228(8) Uani 0.824(6) 1 d . U P A -1
H20A H 0.349955 0.427776 -0.037027 0.027 Uiso 0.824(6) 1 calc R U P A -1
H20B H 0.403458 0.440795 -0.120661 0.027 Uiso 0.824(6) 1 calc R U P A -1
C20A C 0.4436(13) 0.3432(12) -0.1257(9) 0.0227(13) Uani 0.176(6) 1 d . U P A 2
H20C H 0.430528 0.404820 -0.154339 0.027 Uiso 0.176(6) 1 calc R U P A 2
H20D H 0.485427 0.297873 -0.158157 0.027 Uiso 0.176(6) 1 calc R U P A 2


_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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(3) . ?
C1 O1 1.430(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.478(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(4) . ?
C3 N1 1.484(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.541(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.486(3) . ?
C7 C8 1.506(4) . ?
C7 O2 1.269(3) . ?
C7 O9 1.254(3) 3 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(4) . ?
C9 O3 1.257(3) . ?
C9 O4 1.262(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(4) . ?
C11 O5 1.405(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N2 1.476(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 N2 1.478(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.546(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N2 1.484(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(3) . ?
C17 O6 1.418(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N3 1.484(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 N3 1.487(3) . ?
C19 C20 1.490(4) . ?
C19 C20A 1.402(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.528(4) . ?
C21 C20 1.539(4) . ?
C21 C20A 1.635(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N3 1.503(3) . ?
C23 C24 1.507(4) . ?
C23 O7 1.262(3) . ?
C23 O8 1.252(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 Co1 2.209(2) . ?
N2 Co3 2.359(2) . ?
N3 Co3 2.366(2) . ?
O1 Co1 2.0733(17) . ?
O1 Co2 2.1036(17) 3 ?
O1 Co2 2.1071(17) . ?
O2 Co1 2.0310(19) . ?
O3 Co1 2.0586(18) . ?
O4 Co3 2.0583(18) . ?
O5 Co2 2.0241(17) . ?
O5 Co3 2.0054(17) . ?
O6 Co1 2.0451(17) . ?
O6 Co2 2.2081(17) . ?
O6 Co3 2.1195(17) . ?
O7 Co3 2.0573(18) . ?
O8 Co2 2.0739(19) . ?
O9 Co2 2.1141(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?

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
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
O1 C1 C2 111.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C2 C1 110.8(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
N1 C3 H3A 110.7 . . ?
N1 C3 H3B 110.7 . . ?
N1 C3 C4 105.1(2) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.6(2) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 C4 105.0(2) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
N1 C6 C5 103.5(2) . . ?
N1 C6 H6A 111.1 . . ?
N1 C6 H6B 111.1 . . ?
O2 C7 C8 117.0(2) . . ?
O9 C7 C8 117.9(2) 3 . ?
O9 C7 O2 125.1(2) 3 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 117.8(2) . . ?
O3 C9 O4 125.7(2) . . ?
O4 C9 C10 116.5(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O5 C11 H11A 110.1 . . ?
O5 C11 H11B 110.1 . . ?
O5 C11 C12 107.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C12 C11 110.5(2) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
N2 C13 H13A 110.8 . . ?
N2 C13 H13B 110.8 . . ?
N2 C13 C14 104.6(2) . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C13 C14 C15 104.6(2) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.2(2) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C16 C15 103.3(2) . . ?
N2 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
O6 C17 H17A 109.6 . . ?
O6 C17 H17B 109.6 . . ?
O6 C17 C18 110.2(2) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N3 C18 C17 111.4(2) . . ?
N3 C18 H18A 109.3 . . ?
N3 C18 H18B 109.3 . . ?
H19A C19 H19B 108.9 . . ?
H19C C19 H19D 108.3 . . ?
N3 C19 H19A 110.9 . . ?
N3 C19 H19B 110.9 . . ?
N3 C19 H19C 109.9 . . ?
N3 C19 H19D 109.9 . . ?
N3 C19 C20 104.3(2) . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C20A C19 H19C 109.9 . . ?
C20A C19 H19D 109.9 . . ?
C20A C19 N3 108.7(7) . . ?
H21A C21 H21B 109.0 . . ?
H21C C21 H21D 110.1 . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C22 C21 H21C 112.6 . . ?
C22 C21 H21D 112.6 . . ?
C22 C21 C20 103.9(2) . . ?
C22 C21 C20A 95.9(6) . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
C20A C21 H21C 112.6 . . ?
C20A C21 H21D 112.6 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
N3 C22 C21 106.9(2) . . ?
N3 C22 H22A 110.3 . . ?
N3 C22 H22B 110.3 . . ?
O7 C23 C24 116.3(2) . . ?
O8 C23 C24 117.3(2) . . ?
O8 C23 O7 126.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 N1 C3 110.8(2) . . ?
C2 N1 C6 112.6(2) . . ?
C2 N1 Co1 99.65(14) . . ?
C3 N1 C6 103.2(2) . . ?
C3 N1 Co1 118.62(16) . . ?
C6 N1 Co1 112.38(16) . . ?
C12 N2 C13 111.4(2) . . ?
C12 N2 C16 111.2(2) . . ?
C12 N2 Co3 98.37(15) . . ?
C13 N2 C16 102.2(2) . . ?
C13 N2 Co3 116.61(16) . . ?
C16 N2 Co3 117.32(16) . . ?
C18 N3 C19 110.4(2) . . ?
C18 N3 C22 110.8(2) . . ?
C18 N3 Co3 99.24(15) . . ?
C19 N3 C22 104.3(2) . . ?
C19 N3 Co3 116.66(17) . . ?
C22 N3 Co3 115.49(16) . . ?
C1 O1 Co1 112.78(13) . . ?
C1 O1 Co2 115.04(14) . 3 ?
C1 O1 Co2 118.11(15) . . ?
Co1 O1 Co2 93.51(7) . . ?
Co1 O1 Co2 118.15(8) . 3 ?
Co2 O1 Co2 96.49(7) 3 . ?
C7 O2 Co1 122.18(17) . . ?
C9 O3 Co1 123.82(17) . . ?
C9 O4 Co3 132.51(17) . . ?
C11 O5 Co2 127.27(15) . . ?
C11 O5 Co3 115.66(15) . . ?
Co3 O5 Co2 99.94(7) . . ?
C17 O6 Co1 121.74(15) . . ?
C17 O6 Co2 131.09(15) . . ?
C17 O6 Co3 110.58(14) . . ?
Co1 O6 Co2 91.36(7) . . ?
Co1 O6 Co3 105.28(7) . . ?
Co3 O6 Co2 90.93(7) . . ?
C23 O7 Co3 128.39(18) . . ?
C23 O8 Co2 128.50(17) . . ?
C7 O9 Co2 123.01(16) 3 . ?
O1 Co1 N1 81.08(7) . . ?
O2 Co1 N1 99.65(8) . . ?
O2 Co1 O1 100.86(7) . . ?
O2 Co1 O3 89.31(7) . . ?
O2 Co1 O6 109.55(7) . . ?
O3 Co1 N1 89.79(8) . . ?
O3 Co1 O1 167.30(7) . . ?
O6 Co1 N1 150.16(8) . . ?
O6 Co1 O1 87.38(7) . . ?
O6 Co1 O3 96.43(7) . . ?
O1 Co2 O1 83.51(7) 3 . ?
O1 Co2 O6 82.46(6) . . ?
O1 Co2 O6 100.96(6) 3 . ?
O1 Co2 O9 94.88(7) . . ?
O1 Co2 O9 91.59(7) 3 . ?
O5 Co2 O1 172.27(7) . 3 ?
O5 Co2 O1 89.83(7) . . ?
O5 Co2 O6 74.17(7) . . ?
O5 Co2 O8 97.37(7) . . ?
O5 Co2 O9 92.90(7) . . ?
O8 Co2 O1 171.87(7) . . ?
O8 Co2 O1 89.04(7) . 3 ?
O8 Co2 O6 95.82(7) . . ?
O8 Co2 O9 88.56(7) . . ?
O9 Co2 O6 166.75(7) . . ?
N2 Co3 N3 122.75(8) . . ?
O4 Co3 N2 82.28(7) . . ?
O4 Co3 N3 85.21(7) . . ?
O4 Co3 O6 98.23(7) . . ?
O5 Co3 N2 80.00(7) . . ?
O5 Co3 N3 157.22(7) . . ?
O5 Co3 O4 100.36(7) . . ?
O5 Co3 O6 76.54(7) . . ?
O5 Co3 O7 96.14(7) . . ?
O6 Co3 N2 156.24(7) . . ?
O6 Co3 N3 80.82(7) . . ?
O7 Co3 N2 86.92(7) . . ?
O7 Co3 N3 84.96(7) . . ?
O7 Co3 O4 158.35(8) . . ?
O7 Co3 O6 99.17(7) . . ?
C19 C20 C21 101.8(3) . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C19 C20A C21 101.1(10) . . ?
C19 C20A H20C 111.5 . . ?
C19 C20A H20D 111.5 . . ?
C21 C20A H20C 111.5 . . ?
C21 C20A H20D 111.5 . . ?
H20C C20A H20D 109.4 . . ?

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
C1 C2 N1 C3 177.6(2) . . . . ?
C1 C2 N1 C6 -67.4(3) . . . . ?
C1 C2 N1 Co1 51.9(2) . . . . ?
C2 C1 O1 Co1 13.9(3) . . . . ?
C2 C1 O1 Co2 153.50(17) . . . 3 ?
C2 C1 O1 Co2 -93.5(2) . . . . ?
C3 C4 C5 C6 -6.3(3) . . . . ?
C4 C3 N1 C2 160.0(2) . . . . ?
C4 C3 N1 C6 39.3(3) . . . . ?
C4 C3 N1 Co1 -85.7(2) . . . . ?
C4 C5 C6 N1 30.2(3) . . . . ?
C5 C6 N1 C2 -162.6(2) . . . . ?
C5 C6 N1 C3 -43.1(3) . . . . ?
C5 C6 N1 Co1 85.9(2) . . . . ?
C8 C7 O2 Co1 -170.59(19) . . . . ?
C10 C9 O3 Co1 172.05(19) . . . . ?
C10 C9 O4 Co3 148.0(2) . . . . ?
C11 C12 N2 C13 76.5(3) . . . . ?
C11 C12 N2 C16 -170.2(2) . . . . ?
C11 C12 N2 Co3 -46.5(2) . . . . ?
C12 C11 O5 Co2 -165.61(16) . . . . ?
C12 C11 O5 Co3 -38.3(2) . . . . ?
C13 C14 C15 C16 -5.3(3) . . . . ?
C14 C13 N2 C12 161.2(2) . . . . ?
C14 C13 N2 C16 42.3(3) . . . . ?
C14 C13 N2 Co3 -86.9(2) . . . . ?
C14 C15 C16 N2 31.1(3) . . . . ?
C15 C16 N2 C12 -164.7(2) . . . . ?
C15 C16 N2 C13 -45.7(3) . . . . ?
C15 C16 N2 Co3 83.2(2) . . . . ?
C17 C18 N3 C19 -78.3(3) . . . . ?
C17 C18 N3 C22 166.7(2) . . . . ?
C17 C18 N3 Co3 44.8(2) . . . . ?
C18 C17 O6 Co1 -83.5(2) . . . . ?
C18 C17 O6 Co2 151.30(17) . . . . ?
C18 C17 O6 Co3 40.8(2) . . . . ?
C21 C22 N3 C18 134.6(2) . . . . ?
C21 C22 N3 C19 15.9(3) . . . . ?
C21 C22 N3 Co3 -113.6(2) . . . . ?
C22 C21 C20 C19 -32.9(3) . . . . ?
C22 C21 C20A C19 46.5(9) . . . . ?
C24 C23 O7 Co3 -175.9(2) . . . . ?
C24 C23 O8 Co2 -178.6(2) . . . . ?
N1 C3 C4 C5 -20.0(3) . . . . ?
N2 C13 C14 C15 -22.5(3) . . . . ?
N3 C19 C20 C21 43.8(3) . . . . ?
N3 C19 C20A C21 -40.3(10) . . . . ?
O1 C1 C2 N1 -47.3(3) . . . . ?
O3 C9 O4 Co3 -30.0(4) . . . . ?
O4 C9 O3 Co1 -10.0(4) . . . . ?
O5 C11 C12 N2 60.1(3) . . . . ?
O6 C17 C18 N3 -62.1(3) . . . . ?
O7 C23 O8 Co2 1.0(4) . . . . ?
O8 C23 O7 Co3 4.4(4) . . . . ?
O9 C7 O2 Co1 8.7(4) 3 . . . ?
C20 C19 N3 C18 -156.5(2) . . . . ?
C20 C19 N3 C22 -37.5(3) . . . . ?
C20 C19 N3 Co3 91.2(2) . . . . ?
C20 C21 C22 N3 10.6(3) . . . . ?
C20A C19 N3 C18 -102.0(8) . . . . ?
C20A C19 N3 C22 17.1(8) . . . . ?
C20A C19 N3 Co3 145.8(8) . . . . ?
C20A C21 C22 N3 -36.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data__1_alfa
_database_code_depnum_ccdc_archive 'CCDC 2321237'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029__1_alfa             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?  
RESPONSE: The DENZO image processing suite had problems with some strong reflections. 
They are often excluded from the data set and these crystals do not diffract to high angles.
;
# end Validation Reply Form
_audit_creation_date             2024-03-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H86 Co6 N6 O16'
_chemical_formula_sum            'C44 H86 Co6 N6 O16'
_chemical_formula_weight         1308.76
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4060(4)
_cell_length_b                   11.6220(4)
_cell_length_c                   21.8380(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                90
_cell_volume                     2804.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet-pink
_exptl_crystal_colour_lustre     violet-pink
_exptl_crystal_colour_modifier   .
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10537
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '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                5205
_reflns_number_total             5775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4903(2) 0.2859(2) 0.46859(13) 0.0144(5) Uani 1 1 d . . . . .
H1A H 0.401864 0.272605 0.458197 0.017 Uiso 1 1 calc R U . . .
H1B H 0.530576 0.218909 0.492973 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5325(2) 0.2976(2) 0.40708(12) 0.0135(5) Uani 1 1 d . . . . .
H2A H 0.537638 0.220365 0.388750 0.016 Uiso 1 1 calc R U . . .
H2B H 0.472923 0.343562 0.375986 0.016 Uiso 1 1 calc R U . . .
C3 C 0.7482(2) 0.2817(2) 0.45989(13) 0.0146(5) Uani 1 1 d . . . . .
H3A H 0.742177 0.201123 0.444660 0.018 Uiso 1 1 calc R U . . .
H3B H 0.743671 0.282732 0.504582 0.018 Uiso 1 1 calc R U . . .
C4 C 0.8647(3) 0.3385(3) 0.45226(14) 0.0203(6) Uani 1 1 d . . . . .
H4A H 0.929543 0.280518 0.455213 0.024 Uiso 1 1 calc R U . . .
H4B H 0.892887 0.397644 0.485224 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8304(3) 0.3942(3) 0.38534(14) 0.0195(6) Uani 1 1 d . . . . .
H5A H 0.845802 0.478067 0.387828 0.023 Uiso 1 1 calc R U . . .
H5B H 0.876778 0.358998 0.357392 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6951(2) 0.3689(2) 0.36138(13) 0.0161(5) Uani 1 1 d . . . . .
H6A H 0.652758 0.433737 0.335728 0.019 Uiso 1 1 calc R U . . .
H6B H 0.681495 0.298024 0.335464 0.019 Uiso 1 1 calc R U . . .
C7 C 0.8310(3) 0.5573(3) 0.58585(13) 0.0177(6) Uani 1 1 d . . . . .
H7A H 0.827076 0.637402 0.570009 0.021 Uiso 1 1 calc R U . . .
H7B H 0.907377 0.522446 0.580955 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8291(3) 0.5573(2) 0.65558(13) 0.0164(5) Uani 1 1 d . . . . .
H8A H 0.907723 0.585582 0.681483 0.020 Uiso 1 1 calc R U . . .
H8B H 0.764937 0.609872 0.662013 0.020 Uiso 1 1 calc R U . . .
C9 C 0.9084(2) 0.3596(3) 0.67774(14) 0.0202(6) Uani 1 1 d . . . . .
H9A H 0.986997 0.399973 0.691144 0.024 Uiso 1 1 calc R U . . .
H9B H 0.901767 0.324990 0.635589 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8972(3) 0.2664(3) 0.72623(16) 0.0302(7) Uani 1 1 d . . . . .
H10A H 0.871497 0.192158 0.704861 0.036 Uiso 1 1 calc R U . . .
H10B H 0.975438 0.255188 0.757598 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8009(3) 0.3118(3) 0.75837(15) 0.0244(7) Uani 1 1 d . . . . .
H11A H 0.722144 0.273176 0.741449 0.029 Uiso 1 1 calc R U . . .
H11B H 0.826167 0.299985 0.804679 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7932(3) 0.4392(3) 0.74204(13) 0.0168(6) Uani 1 1 d . . . . .
H12A H 0.714411 0.471920 0.744513 0.020 Uiso 1 1 calc R U . . .
H12B H 0.859227 0.482900 0.770555 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6059(3) 0.1420(2) 0.60819(13) 0.0151(5) Uani 1 1 d . . . . .
C14 C 0.6411(3) 0.0208(3) 0.59273(16) 0.0251(7) Uani 1 1 d . . . . .
H14A H 0.646724 0.017936 0.548695 0.038 Uiso 1 1 calc R U . . .
H14B H 0.579632 -0.033961 0.598790 0.038 Uiso 1 1 calc R U . . .
H14C H 0.719623 0.000559 0.620773 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1838(2) 0.3065(3) 0.55053(14) 0.0177(6) Uani 1 1 d . . . . .
H15A H 0.184662 0.246196 0.518614 0.021 Uiso 1 1 calc R U . . .
H15B H 0.123422 0.365446 0.531058 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1501(2) 0.2536(3) 0.60791(14) 0.0192(6) Uani 1 1 d . . . . .
H16A H 0.136400 0.315559 0.636455 0.023 Uiso 1 1 calc R U . . .
H16B H 0.074011 0.209285 0.593862 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2257(2) 0.1432(2) 0.70434(13) 0.0160(5) Uani 1 1 d . . . . .
H17A H 0.140714 0.119206 0.699845 0.019 Uiso 1 1 calc R U . . .
H17B H 0.245029 0.207179 0.735130 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3118(3) 0.0430(3) 0.72455(14) 0.0214(6) Uani 1 1 d . . . . .
H18A H 0.281507 -0.009797 0.752735 0.026 Uiso 1 1 calc R U . . .
H18B H 0.393322 0.070537 0.746854 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3150(3) -0.0176(3) 0.66183(15) 0.0230(6) Uani 1 1 d . . . . .
H19A H 0.399546 -0.030266 0.659331 0.028 Uiso 1 1 calc R U . . .
H19B H 0.273068 -0.092740 0.658267 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2493(3) 0.0648(3) 0.60939(14) 0.0195(6) Uani 1 1 d . . . . .
H20A H 0.293699 0.071762 0.575950 0.023 Uiso 1 1 calc R U . . .
H20B H 0.166127 0.037409 0.590096 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4890(2) 0.3897(3) 0.77179(13) 0.0170(6) Uani 1 1 d . . . . .
C22 C 0.5180(3) 0.3684(3) 0.84292(14) 0.0262(7) Uani 1 1 d . . . . .
H22A H 0.449014 0.330646 0.853740 0.039 Uiso 1 1 calc R U . . .
H22B H 0.534214 0.441990 0.865343 0.039 Uiso 1 1 calc R U . . .
H22C H 0.589543 0.318882 0.855359 0.039 Uiso 1 1 calc R U . . .
N1 N 0.6522(2) 0.3541(2) 0.42006(10) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.8065(2) 0.4403(2) 0.67601(10) 0.0132(4) Uani 1 1 d . . . . .
N3 N 0.2468(2) 0.1773(2) 0.64219(11) 0.0140(5) Uani 1 1 d . . . . .
O1 O 0.51843(16) 0.38671(16) 0.50569(8) 0.0116(4) Uani 1 1 d . . . . .
O2 O 0.73200(17) 0.49440(17) 0.55063(9) 0.0146(4) Uani 1 1 d . . . . .
O3 O 0.51214(16) 0.43478(16) 0.62839(8) 0.0122(4) Uani 1 1 d . . . . .
H3 H 0.526548 0.495078 0.662103 0.018 Uiso 1 1 calc R U . . .
O4 O 0.67905(17) 0.22119(17) 0.60423(9) 0.0167(4) Uani 1 1 d . . . . .
O5 O 0.50695(18) 0.15380(17) 0.62374(10) 0.0188(4) Uani 1 1 d . . . . .
O6 O 0.29865(17) 0.35683(17) 0.57028(9) 0.0158(4) Uani 1 1 d . . . . .
O7 O 0.44201(19) 0.30404(18) 0.73746(9) 0.0202(4) Uani 1 1 d . . . . .
O8 O 0.51223(19) 0.48513(18) 0.75229(10) 0.0204(4) Uani 1 1 d . . . . .
Co1 Co 0.65148(3) 0.39144(3) 0.59703(2) 0.01133(9) Uani 1 1 d . . . . .
Co2 Co 0.38738(3) 0.48328(3) 0.53569(2) 0.01059(9) Uani 1 1 d . . . . .
Co3 Co 0.41117(3) 0.29052(3) 0.64329(2) 0.01235(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.541(4) . ?
C1 O1 1.415(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.478(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(4) . ?
C3 N1 1.480(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.557(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.491(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(4) . ?
C7 O2 1.404(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N2 1.474(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.542(4) . ?
C9 N2 1.487(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.535(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N2 1.487(3) . ?
C13 C14 1.525(4) . ?
C13 O4 1.260(3) . ?
C13 O5 1.264(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(4) . ?
C15 O6 1.401(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N3 1.468(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.516(4) . ?
C17 N3 1.490(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.549(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.538(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 N3 1.494(4) . ?
C21 C22 1.526(4) . ?
C21 O7 1.281(3) . ?
C21 O8 1.240(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N1 Co2 2.220(2) 3_666 ?
N2 Co1 2.216(2) . ?
N3 Co3 2.286(2) . ?
O1 Co1 2.1872(18) . ?
O1 Co2 2.0997(18) . ?
O1 Co2 2.1762(18) 3_666 ?
O2 Co1 1.9399(19) . ?
O2 Co2 2.0501(18) 3_666 ?
O3 H3 1.0000 . ?
O3 Co1 1.9463(18) . ?
O3 Co2 2.2390(18) . ?
O3 Co3 2.1045(18) . ?
O4 Co1 2.004(2) . ?
O5 Co3 2.033(2) . ?
O6 Co2 2.0331(19) . ?
O6 Co3 1.9414(19) . ?
O7 Co3 2.005(2) . ?
Co2 N1 2.220(2) 3_666 ?
Co2 O1 2.1762(18) 3_666 ?
Co2 O2 2.0501(18) 3_666 ?

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
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.6(2) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C2 C1 110.2(2) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
N1 C3 H3A 111.1 . . ?
N1 C3 H3B 111.1 . . ?
N1 C3 C4 103.1(2) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 105.0(2) . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 C4 103.9(2) . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
N1 C6 C5 104.3(2) . . ?
N1 C6 H6A 110.9 . . ?
N1 C6 H6B 110.9 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
O2 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
O2 C7 C8 109.7(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N2 C8 C7 110.4(2) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
N2 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
N2 C9 C10 105.3(2) . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 C9 105.3(2) . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 C10 103.5(2) . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
N2 C12 C11 102.8(2) . . ?
N2 C12 H12A 111.2 . . ?
N2 C12 H12B 111.2 . . ?
O4 C13 C14 116.4(2) . . ?
O4 C13 O5 126.1(3) . . ?
O5 C13 C14 117.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O6 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
O6 C15 C16 108.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C16 C15 110.5(2) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
N3 C17 H17A 111.1 . . ?
N3 C17 H17B 111.1 . . ?
N3 C17 C18 103.3(2) . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C17 C18 C19 104.3(2) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 C18 105.2(2) . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
N3 C20 C19 104.5(2) . . ?
N3 C20 H20A 110.8 . . ?
N3 C20 H20B 110.8 . . ?
O7 C21 C22 115.0(3) . . ?
O8 C21 C22 118.9(3) . . ?
O8 C21 O7 126.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 N1 C3 111.9(2) . . ?
C2 N1 C6 111.8(2) . . ?
C2 N1 Co2 100.62(15) . 3_666 ?
C3 N1 C6 102.6(2) . . ?
C3 N1 Co2 115.39(16) . 3_666 ?
C6 N1 Co2 114.89(17) . 3_666 ?
C8 N2 C9 113.3(2) . . ?
C8 N2 C12 111.6(2) . . ?
C8 N2 Co1 99.59(15) . . ?
C9 N2 Co1 109.04(16) . . ?
C12 N2 C9 103.7(2) . . ?
C12 N2 Co1 119.97(17) . . ?
C16 N3 C17 110.7(2) . . ?
C16 N3 C20 112.6(2) . . ?
C16 N3 Co3 99.70(16) . . ?
C17 N3 C20 103.3(2) . . ?
C17 N3 Co3 117.45(17) . . ?
C20 N3 Co3 113.35(17) . . ?
C1 O1 Co1 123.40(16) . . ?
C1 O1 Co2 122.91(15) . . ?
C1 O1 Co2 113.70(15) . 3_666 ?
Co2 O1 Co1 95.09(7) . . ?
Co2 O1 Co1 93.38(7) 3_666 . ?
Co2 O1 Co2 102.79(8) . 3_666 ?
C7 O2 Co1 117.12(16) . . ?
C7 O2 Co2 134.31(17) . 3_666 ?
Co1 O2 Co2 105.42(8) . 3_666 ?
Co1 O3 H3 116.2 . . ?
Co1 O3 Co2 97.96(7) . . ?
Co1 O3 Co3 111.96(9) . . ?
Co2 O3 H3 116.2 . . ?
Co3 O3 H3 116.2 . . ?
Co3 O3 Co2 95.21(7) . . ?
C13 O4 Co1 129.29(18) . . ?
C13 O5 Co3 134.71(19) . . ?
C15 O6 Co2 134.49(17) . . ?
C15 O6 Co3 117.66(16) . . ?
Co3 O6 Co2 107.66(9) . . ?
C21 O7 Co3 127.07(18) . . ?
O1 Co1 N2 162.86(8) . . ?
O2 Co1 N2 81.89(8) . . ?
O2 Co1 O1 81.40(7) . . ?
O2 Co1 O3 123.90(8) . . ?
O2 Co1 O4 124.38(8) . . ?
O3 Co1 N2 102.90(8) . . ?
O3 Co1 O1 83.39(7) . . ?
O3 Co1 O4 110.73(8) . . ?
O4 Co1 N2 96.45(8) . . ?
O4 Co1 O1 96.12(8) . . ?
N1 Co2 O3 88.45(7) 3_666 . ?
O1 Co2 N1 76.34(8) 3_666 3_666 ?
O1 Co2 N1 145.92(8) . 3_666 ?
O1 Co2 O1 77.21(8) . 3_666 ?
O1 Co2 O3 78.78(7) . . ?
O1 Co2 O3 106.36(7) 3_666 . ?
O2 Co2 N1 97.60(8) 3_666 3_666 ?
O2 Co2 O1 79.28(7) 3_666 3_666 ?
O2 Co2 O1 98.20(7) 3_666 . ?
O2 Co2 O3 172.63(8) 3_666 . ?
O6 Co2 N1 106.28(8) . 3_666 ?
O6 Co2 O1 100.83(8) . . ?
O6 Co2 O1 177.05(7) . 3_666 ?
O6 Co2 O2 98.90(8) . 3_666 ?
O6 Co2 O3 75.26(7) . . ?
O3 Co3 N3 159.38(8) . . ?
O5 Co3 N3 91.70(8) . . ?
O5 Co3 O3 104.31(7) . . ?
O6 Co3 N3 81.16(8) . . ?
O6 Co3 O3 80.36(8) . . ?
O6 Co3 O5 114.72(8) . . ?
O6 Co3 O7 136.35(9) . . ?
O7 Co3 N3 89.48(8) . . ?
O7 Co3 O3 97.61(8) . . ?
O7 Co3 O5 108.06(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C3 66.6(3) . . . . ?
C1 C2 N1 C6 -178.9(2) . . . . ?
C1 C2 N1 Co2 -56.5(2) . . . 3_666 ?
C2 C1 O1 Co1 -112.8(2) . . . . ?
C2 C1 O1 Co2 -1.3(3) . . . 3_666 ?
C2 C1 O1 Co2 123.56(19) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C4 C3 N1 C2 165.0(2) . . . . ?
C4 C3 N1 C6 45.0(3) . . . . ?
C4 C3 N1 Co2 -80.7(2) . . . 3_666 ?
C4 C5 C6 N1 24.8(3) . . . . ?
C5 C6 N1 C2 -163.9(2) . . . . ?
C5 C6 N1 C3 -43.8(3) . . . . ?
C5 C6 N1 Co2 82.2(2) . . . 3_666 ?
C7 C8 N2 C9 68.4(3) . . . . ?
C7 C8 N2 C12 -174.9(2) . . . . ?
C7 C8 N2 Co1 -47.2(2) . . . . ?
C8 C7 O2 Co1 -17.3(3) . . . . ?
C8 C7 O2 Co2 139.3(2) . . . 3_666 ?
C9 C10 C11 C12 -17.1(3) . . . . ?
C10 C9 N2 C8 154.9(2) . . . . ?
C10 C9 N2 C12 33.7(3) . . . . ?
C10 C9 N2 Co1 -95.2(2) . . . . ?
C10 C11 C12 N2 37.9(3) . . . . ?
C11 C12 N2 C8 -167.1(2) . . . . ?
C11 C12 N2 C9 -44.8(3) . . . . ?
C11 C12 N2 Co1 77.1(2) . . . . ?
C14 C13 O4 Co1 161.6(2) . . . . ?
C14 C13 O5 Co3 -175.4(2) . . . . ?
C15 C16 N3 C17 169.2(2) . . . . ?
C15 C16 N3 C20 -75.6(3) . . . . ?
C15 C16 N3 Co3 44.8(2) . . . . ?
C16 C15 O6 Co2 -156.57(19) . . . . ?
C16 C15 O6 Co3 29.1(3) . . . . ?
C17 C18 C19 C20 10.2(3) . . . . ?
C18 C17 N3 C16 165.6(2) . . . . ?
C18 C17 N3 C20 44.7(3) . . . . ?
C18 C17 N3 Co3 -80.9(2) . . . . ?
C18 C19 C20 N3 16.7(3) . . . . ?
C19 C20 N3 C16 -157.5(2) . . . . ?
C19 C20 N3 C17 -37.9(3) . . . . ?
C19 C20 N3 Co3 90.2(2) . . . . ?
C22 C21 O7 Co3 -171.47(19) . . . . ?
N1 C3 C4 C5 -28.9(3) . . . . ?
N2 C9 C10 C11 -9.8(3) . . . . ?
N3 C17 C18 C19 -33.5(3) . . . . ?
O1 C1 C2 N1 40.7(3) . . . . ?
O2 C7 C8 N2 46.3(3) . . . . ?
O4 C13 O5 Co3 4.7(5) . . . . ?
O5 C13 O4 Co1 -18.4(4) . . . . ?
O6 C15 C16 N3 -52.1(3) . . . . ?
O8 C21 O7 Co3 8.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_beta
_database_code_depnum_ccdc_archive 'CCDC 2321236'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Co6 N6 O16'
_chemical_formula_weight         1308.76

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2057(4)
_cell_length_b                   12.0883(4)
_cell_length_c                   16.4530(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.260(3)
_cell_angle_gamma                90
_cell_volume                     2820.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4363
_cell_measurement_theta_min      2.8667
_cell_measurement_theta_max      29.2096

_exptl_crystal_description       block
_exptl_crystal_colour            violet-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.791
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            13583
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6056
_reflns_number_gt                4812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6056
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5596(2) 0.6519(3) 0.60276(17) 0.0126(6) Uani 1 1 d . . . . .
H1A H 0.622298 0.687860 0.607876 0.015 Uiso 1 1 calc R U . . .
H1B H 0.547718 0.616770 0.655554 0.015 Uiso 1 1 calc R U . . .
C2 C 0.4839(2) 0.7387(3) 0.58213(17) 0.0154(7) Uani 1 1 d . . . . .
H2A H 0.421725 0.710009 0.596594 0.018 Uiso 1 1 calc R U . . .
H2B H 0.497571 0.806307 0.614601 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4047(2) 0.8480(3) 0.47332(19) 0.0183(7) Uani 1 1 d . . . . .
H3A H 0.404063 0.907819 0.514373 0.022 Uiso 1 1 calc R U . . .
H3B H 0.342070 0.811717 0.469550 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4295(2) 0.8935(3) 0.3906(2) 0.0215(8) Uani 1 1 d . . . . .
H4A H 0.415916 0.973722 0.386767 0.026 Uiso 1 1 calc R U . . .
H4B H 0.393321 0.854891 0.345898 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5364(2) 0.8714(3) 0.3864(2) 0.0221(8) Uani 1 1 d . . . . .
H5A H 0.548471 0.817306 0.343027 0.027 Uiso 1 1 calc R U . . .
H5B H 0.570794 0.940660 0.375839 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5665(2) 0.8244(3) 0.47084(18) 0.0157(7) Uani 1 1 d . . . . .
H6A H 0.619999 0.772377 0.467637 0.019 Uiso 1 1 calc R U . . .
H6B H 0.584544 0.884283 0.509682 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6050(2) 0.5820(3) 0.29897(18) 0.0179(7) Uani 1 1 d . . . . .
H7A H 0.617322 0.654746 0.274000 0.021 Uiso 1 1 calc R U . . .
H7B H 0.551287 0.547096 0.267753 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6923(2) 0.5087(3) 0.29577(19) 0.0178(7) Uani 1 1 d . . . . .
H8A H 0.675025 0.431091 0.306977 0.021 Uiso 1 1 calc R U . . .
H8B H 0.716430 0.511902 0.240546 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8489(2) 0.4699(3) 0.3589(2) 0.0183(7) Uani 1 1 d . . . . .
H9A H 0.869185 0.453309 0.303657 0.022 Uiso 1 1 calc R U . . .
H9B H 0.834929 0.399715 0.386746 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9233(2) 0.5360(3) 0.4075(2) 0.0234(8) Uani 1 1 d . . . . .
H10A H 0.987488 0.511469 0.395175 0.028 Uiso 1 1 calc R U . . .
H10B H 0.915803 0.528256 0.466642 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9057(2) 0.6560(3) 0.3796(2) 0.0234(8) Uani 1 1 d . . . . .
H11A H 0.953524 0.679617 0.341678 0.028 Uiso 1 1 calc R U . . .
H11B H 0.907894 0.706833 0.426812 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8060(2) 0.6545(3) 0.3362(2) 0.0205(7) Uani 1 1 d . . . . .
H12A H 0.766660 0.714820 0.356862 0.025 Uiso 1 1 calc R U . . .
H12B H 0.809886 0.663574 0.276715 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8213(2) 0.6429(3) 0.58506(19) 0.0172(7) Uani 1 1 d . . . . .
C14 C 0.8928(2) 0.7316(3) 0.6088(2) 0.0249(8) Uani 1 1 d . . . . .
H14A H 0.953597 0.712622 0.587183 0.037 Uiso 1 1 calc R U . . .
H14B H 0.899995 0.736707 0.668293 0.037 Uiso 1 1 calc R U . . .
H14C H 0.871109 0.802846 0.586380 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6215(2) 0.3473(3) 0.74033(18) 0.0144(7) Uani 1 1 d . . . . .
H15A H 0.573825 0.287963 0.743592 0.017 Uiso 1 1 calc R U . . .
H15B H 0.600697 0.411490 0.772091 0.017 Uiso 1 1 calc R U . . .
C16 C 0.71609(19) 0.3066(3) 0.77523(18) 0.0146(7) Uani 1 1 d . . . . .
H16A H 0.713407 0.294756 0.834585 0.018 Uiso 1 1 calc R U . . .
H16B H 0.731715 0.235242 0.749776 0.018 Uiso 1 1 calc R U . . .
C17 C 0.7770(2) 0.4925(3) 0.80685(19) 0.0187(7) Uani 1 1 d . . . . .
H17A H 0.750799 0.475508 0.859933 0.022 Uiso 1 1 calc R U . . .
H17B H 0.733763 0.544088 0.776517 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8759(2) 0.5429(3) 0.8191(2) 0.0209(7) Uani 1 1 d . . . . .
H18A H 0.890636 0.560135 0.877301 0.025 Uiso 1 1 calc R U . . .
H18B H 0.880617 0.611728 0.787026 0.025 Uiso 1 1 calc R U . . .
C19 C 0.9434(2) 0.4544(3) 0.7894(2) 0.0218(8) Uani 1 1 d . . . . .
H19A H 0.964051 0.472772 0.734558 0.026 Uiso 1 1 calc R U . . .
H19B H 0.999647 0.447137 0.827390 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8851(2) 0.3485(3) 0.78738(19) 0.0168(7) Uani 1 1 d . . . . .
H20A H 0.909239 0.294175 0.748622 0.020 Uiso 1 1 calc R U . . .
H20B H 0.884475 0.314301 0.842018 0.020 Uiso 1 1 calc R U . . .
C21 C 0.8487(2) 0.2232(3) 0.5418(2) 0.0177(7) Uani 1 1 d . . . . .
C22 C 0.9066(3) 0.1183(3) 0.5508(2) 0.0341(9) Uani 1 1 d . . . . .
H22A H 0.951525 0.125077 0.597976 0.051 Uiso 1 1 calc R U . . .
H22B H 0.941143 0.106828 0.501545 0.051 Uiso 1 1 calc R U . . .
H22C H 0.864767 0.055263 0.558548 0.051 Uiso 1 1 calc R U . . .
N1 N 0.48042(16) 0.7663(2) 0.49487(15) 0.0141(6) Uani 1 1 d . . . . .
N2 N 0.76593(16) 0.5449(2) 0.35550(15) 0.0144(6) Uani 1 1 d . . . . .
N3 N 0.78973(16) 0.3896(2) 0.75942(15) 0.0127(6) Uani 1 1 d . . . . .
O1 O 0.55903(13) 0.56972(17) 0.54066(12) 0.0119(4) Uani 1 1 d . . . . .
O2 O 0.58257(13) 0.59673(18) 0.38007(12) 0.0132(5) Uani 1 1 d . . . . .
O3 O 0.68496(14) 0.40802(17) 0.50939(12) 0.0136(5) Uani 1 1 d . . . . .
H3 H 0.701303 0.347219 0.471466 0.020 Uiso 1 1 calc R U . . .
O4 O 0.76607(14) 0.66214(18) 0.52374(13) 0.0171(5) Uani 1 1 d . . . . .
O5 O 0.82389(15) 0.55517(19) 0.62682(13) 0.0187(5) Uani 1 1 d . . . . .
O6 O 0.62977(14) 0.37811(19) 0.65908(12) 0.0159(5) Uani 1 1 d . . . . .
O7 O 0.84067(14) 0.2788(2) 0.60700(13) 0.0207(5) Uani 1 1 d . . . . .
O8 O 0.81213(15) 0.2464(2) 0.47399(13) 0.0228(5) Uani 1 1 d . . . . .
Co1 Co 0.67750(3) 0.55633(4) 0.46393(2) 0.01177(12) Uani 1 1 d . . . . .
Co2 Co 0.54109(3) 0.39975(3) 0.56046(2) 0.01071(12) Uani 1 1 d . . . . .
Co3 Co 0.75634(3) 0.40813(4) 0.62490(2) 0.01238(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.425(3) . ?
C1 C2 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.472(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.488(4) . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.547(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.538(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.483(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O2 1.401(3) . ?
C7 C8 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.461(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.485(4) . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.550(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.484(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O5 1.263(4) . ?
C13 O4 1.264(4) . ?
C13 C14 1.513(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O6 1.399(3) . ?
C15 C16 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.483(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.485(4) . ?
C17 C18 1.534(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.535(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.492(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O8 1.236(4) . ?
C21 O7 1.276(4) . ?
C21 C22 1.515(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N1 Co2 2.219(3) 3_666 ?
N2 Co1 2.244(2) . ?
N3 Co3 2.248(2) . ?
O1 Co2 2.098(2) . ?
O1 Co2 2.158(2) 3_666 ?
O1 Co1 2.167(2) . ?
O2 Co1 1.936(2) . ?
O2 Co2 2.059(2) 3_666 ?
O3 Co1 1.943(2) . ?
O3 Co3 2.103(2) . ?
O3 Co2 2.256(2) . ?
O3 H3 1.0000 . ?
O4 Co1 2.012(2) . ?
O5 Co3 2.019(2) . ?
O6 Co3 1.948(2) . ?
O6 Co2 2.014(2) . ?
O7 Co3 2.002(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
O1 C1 C2 110.1(2) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 110.9(2) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 104.5(2) . . ?
N1 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
N1 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 104.7(3) . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C4 104.3(3) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
N1 C6 C5 103.0(2) . . ?
N1 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
N1 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
O2 C7 C8 109.6(2) . . ?
O2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C7 110.8(3) . . ?
N2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C10 103.1(3) . . ?
N2 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C11 104.1(3) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
C10 C11 C12 104.8(3) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
N2 C12 C11 105.3(2) . . ?
N2 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
N2 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O5 C13 O4 125.9(3) . . ?
O5 C13 C14 117.1(3) . . ?
O4 C13 C14 117.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 C16 109.1(2) . . ?
O6 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 109.5(3) . . ?
N3 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C18 105.3(2) . . ?
N3 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
N3 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 C19 105.4(3) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 C18 104.1(2) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
N3 C20 C19 102.1(3) . . ?
N3 C20 H20A 111.4 . . ?
C19 C20 H20A 111.4 . . ?
N3 C20 H20B 111.4 . . ?
C19 C20 H20B 111.4 . . ?
H20A C20 H20B 109.2 . . ?
O8 C21 O7 126.0(3) . . ?
O8 C21 C22 118.4(3) . . ?
O7 C21 C22 115.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 N1 C6 112.7(2) . . ?
C2 N1 C3 111.5(2) . . ?
C6 N1 C3 102.6(2) . . ?
C2 N1 Co2 100.99(18) . 3_666 ?
C6 N1 Co2 114.53(18) . 3_666 ?
C3 N1 Co2 114.93(18) . 3_666 ?
C8 N2 C9 112.3(3) . . ?
C8 N2 C12 113.1(2) . . ?
C9 N2 C12 103.9(2) . . ?
C8 N2 Co1 98.13(17) . . ?
C9 N2 Co1 119.11(19) . . ?
C12 N2 Co1 110.70(19) . . ?
C16 N3 C17 111.5(2) . . ?
C16 N3 C20 111.0(2) . . ?
C17 N3 C20 104.7(2) . . ?
C16 N3 Co3 97.38(17) . . ?
C17 N3 Co3 114.15(19) . . ?
C20 N3 Co3 118.29(18) . . ?
C1 O1 Co2 124.56(18) . . ?
C1 O1 Co2 114.23(17) . 3_666 ?
Co2 O1 Co2 101.92(9) . 3_666 ?
C1 O1 Co1 119.79(17) . . ?
Co2 O1 Co1 97.04(8) . . ?
Co2 O1 Co1 93.63(8) 3_666 . ?
C7 O2 Co1 117.37(17) . . ?
C7 O2 Co2 134.57(17) . 3_666 ?
Co1 O2 Co2 104.18(9) . 3_666 ?
Co1 O3 Co3 111.12(10) . . ?
Co1 O3 Co2 98.83(9) . . ?
Co3 O3 Co2 93.67(8) . . ?
Co1 O3 H3 116.6 . . ?
Co3 O3 H3 116.6 . . ?
Co2 O3 H3 116.6 . . ?
C13 O4 Co1 128.0(2) . . ?
C13 O5 Co3 137.0(2) . . ?
C15 O6 Co3 117.03(17) . . ?
C15 O6 Co2 136.20(17) . . ?
Co3 O6 Co2 106.77(9) . . ?
C21 O7 Co3 128.1(2) . . ?
O2 Co1 O3 121.84(9) . . ?
O2 Co1 O4 125.38(9) . . ?
O3 Co1 O4 112.30(9) . . ?
O2 Co1 O1 82.17(8) . . ?
O3 Co1 O1 82.63(8) . . ?
O4 Co1 O1 98.77(8) . . ?
O2 Co1 N2 81.24(9) . . ?
O3 Co1 N2 103.20(9) . . ?
O4 Co1 N2 93.75(9) . . ?
O1 Co1 N2 163.02(8) . . ?
O6 Co2 O2 97.54(8) . 3_666 ?
O6 Co2 O1 100.16(8) . . ?
O2 Co2 O1 99.67(8) 3_666 . ?
O6 Co2 O1 176.31(8) . 3_666 ?
O2 Co2 O1 79.64(8) 3_666 3_666 ?
O1 Co2 O1 78.08(9) . 3_666 ?
O6 Co2 N1 106.16(9) . 3_666 ?
O2 Co2 N1 96.45(9) 3_666 3_666 ?
O1 Co2 N1 146.89(9) . 3_666 ?
O1 Co2 N1 76.65(8) 3_666 3_666 ?
O6 Co2 O3 76.55(8) . . ?
O2 Co2 O3 172.54(8) 3_666 . ?
O1 Co2 O3 77.18(8) . . ?
O1 Co2 O3 106.06(8) 3_666 . ?
N1 Co2 O3 89.64(8) 3_666 . ?
O6 Co3 O7 117.83(10) . . ?
O6 Co3 O5 127.23(9) . . ?
O7 Co3 O5 113.71(9) . . ?
O6 Co3 O3 81.67(8) . . ?
O7 Co3 O3 97.38(8) . . ?
O5 Co3 O3 102.65(8) . . ?
O6 Co3 N3 81.02(9) . . ?
O7 Co3 N3 88.43(9) . . ?
O5 Co3 N3 89.92(9) . . ?
O3 Co3 N3 162.50(8) . . ?

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
O1 C1 C2 N1 -41.0(3) . . . . ?
N1 C3 C4 C5 -22.3(3) . . . . ?
C3 C4 C5 C6 -5.1(3) . . . . ?
C4 C5 C6 N1 30.7(3) . . . . ?
O2 C7 C8 N2 -46.6(4) . . . . ?
N2 C9 C10 C11 -36.7(3) . . . . ?
C9 C10 C11 C12 15.7(3) . . . . ?
C10 C11 C12 N2 10.8(3) . . . . ?
O6 C15 C16 N3 51.4(3) . . . . ?
N3 C17 C18 C19 -9.2(3) . . . . ?
C17 C18 C19 C20 -17.1(3) . . . . ?
C18 C19 C20 N3 36.9(3) . . . . ?
C1 C2 N1 C6 -67.2(3) . . . . ?
C1 C2 N1 C3 178.0(2) . . . . ?
C1 C2 N1 Co2 55.5(3) . . . 3_666 ?
C5 C6 N1 C2 -165.3(2) . . . . ?
C5 C6 N1 C3 -45.3(3) . . . . ?
C5 C6 N1 Co2 80.0(3) . . . 3_666 ?
C4 C3 N1 C2 163.2(2) . . . . ?
C4 C3 N1 C6 42.3(3) . . . . ?
C4 C3 N1 Co2 -82.7(3) . . . 3_666 ?
C7 C8 N2 C9 175.3(3) . . . . ?
C7 C8 N2 C12 -67.6(3) . . . . ?
C7 C8 N2 Co1 49.1(3) . . . . ?
C10 C9 N2 C8 166.8(3) . . . . ?
C10 C9 N2 C12 44.3(3) . . . . ?
C10 C9 N2 Co1 -79.4(3) . . . . ?
C11 C12 N2 C8 -156.0(2) . . . . ?
C11 C12 N2 C9 -34.0(3) . . . . ?
C11 C12 N2 Co1 95.0(2) . . . . ?
C15 C16 N3 C17 68.1(3) . . . . ?
C15 C16 N3 C20 -175.7(2) . . . . ?
C15 C16 N3 Co3 -51.5(2) . . . . ?
C18 C17 N3 C16 152.9(2) . . . . ?
C18 C17 N3 C20 32.8(3) . . . . ?
C18 C17 N3 Co3 -98.0(2) . . . . ?
C19 C20 N3 C16 -163.9(2) . . . . ?
C19 C20 N3 C17 -43.5(3) . . . . ?
C19 C20 N3 Co3 84.9(3) . . . . ?
C2 C1 O1 Co2 -123.0(2) . . . . ?
C2 C1 O1 Co2 2.8(3) . . . 3_666 ?
C2 C1 O1 Co1 112.5(2) . . . . ?
C8 C7 O2 Co1 14.5(3) . . . . ?
C8 C7 O2 Co2 -139.3(2) . . . 3_666 ?
O5 C13 O4 Co1 -8.6(4) . . . . ?
C14 C13 O4 Co1 169.3(2) . . . . ?
O4 C13 O5 Co3 1.4(5) . . . . ?
C14 C13 O5 Co3 -176.4(2) . . . . ?
C16 C15 O6 Co3 -19.5(3) . . . . ?
C16 C15 O6 Co2 159.5(2) . . . . ?
O8 C21 O7 Co3 8.0(5) . . . . ?
C22 C21 O7 Co3 -170.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O8 1.00 2.02 2.770(4) 129.6 . yes

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_1gamma
_database_code_depnum_ccdc_archive 'CCDC 2321235'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H86 Co6 N6 O16'
_chemical_formula_sum            'C44 H86 Co6 N6 O16'
_chemical_formula_weight         1308.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   12.6327(3)
_cell_length_b                   15.3660(3)
_cell_length_c                   27.9274(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5421.10(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.0703
_cell_measurement_theta_min      3.0181
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19815
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00  -54.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4221  165.0000  -73.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega   45.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0002  178.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   55.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0002   57.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   59.00   86.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0002  178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   28.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0002  -99.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   21.00   48.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0002  -77.0000  116.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                9147
_reflns_number_total             10589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M.(2015). Acta Cryst.A71, 3-8)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.8434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.73(2)
 0.27(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O6-H6
 0.98 with sigma of 0.001
 O12-H12
 0.98 with sigma of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7260(6) 0.4875(5) 0.4817(4) 0.0116(17) Uani 1 1 d . . . . .
H1A H 0.665768 0.500096 0.460077 0.014 Uiso 1 1 calc R U . . .
H1B H 0.787578 0.522182 0.470908 0.014 Uiso 1 1 calc R U . . .
C2 C 0.6971(6) 0.5121(5) 0.5329(3) 0.0119(17) Uani 1 1 d . . . . .
H2A H 0.690955 0.576181 0.535578 0.014 Uiso 1 1 calc R U . . .
H2B H 0.627876 0.486231 0.541412 0.014 Uiso 1 1 calc R U . . .
C3 C 0.7483(8) 0.4956(5) 0.6169(4) 0.014(2) Uani 1 1 d . . . . .
H3A H 0.695594 0.452057 0.627647 0.017 Uiso 1 1 calc R U . . .
H3B H 0.718296 0.554584 0.621322 0.017 Uiso 1 1 calc R U . . .
C4 C 0.8512(7) 0.4858(6) 0.6443(4) 0.0161(18) Uani 1 1 d . . . . .
H4A H 0.862433 0.424465 0.653965 0.019 Uiso 1 1 calc R U . . .
H4B H 0.850973 0.522686 0.673403 0.019 Uiso 1 1 calc R U . . .
C5 C 0.9374(7) 0.5155(5) 0.6093(3) 0.0181(18) Uani 1 1 d . . . . .
H5A H 0.993271 0.470658 0.606238 0.022 Uiso 1 1 calc R U . . .
H5B H 0.970251 0.570488 0.620276 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8801(6) 0.5290(5) 0.5610(3) 0.0163(15) Uani 1 1 d . . . . .
H6A H 0.866938 0.591623 0.555081 0.020 Uiso 1 1 calc R U . . .
H6B H 0.922775 0.505379 0.534226 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6185(6) 0.2395(4) 0.5890(2) 0.0139(15) Uani 1 1 d . . . . .
C8 C 0.5322(6) 0.2394(5) 0.6259(3) 0.0239(19) Uani 1 1 d . . . . .
H8A H 0.556904 0.269360 0.654784 0.036 Uiso 1 1 calc R U . . .
H8B H 0.513488 0.179185 0.633896 0.036 Uiso 1 1 calc R U . . .
H8C H 0.469853 0.269399 0.613153 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9926(6) 0.2657(4) 0.5740(2) 0.0132(15) Uani 1 1 d . . . . .
C10 C 1.0710(6) 0.2658(5) 0.6144(3) 0.0208(17) Uani 1 1 d . . . . .
H10A H 1.055978 0.314681 0.635878 0.031 Uiso 1 1 calc R U . . .
H10B H 1.142780 0.271777 0.601457 0.031 Uiso 1 1 calc R U . . .
H10C H 1.065471 0.211043 0.632184 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9748(7) 0.0185(5) 0.4458(3) 0.0182(19) Uani 1 1 d . . . . .
H11A H 1.039832 -0.008904 0.433018 0.022 Uiso 1 1 calc R U . . .
H11B H 0.913670 -0.004651 0.427616 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9627(7) -0.0045(5) 0.4978(4) 0.016(2) Uani 1 1 d . . . . .
H12A H 0.947204 -0.067391 0.500960 0.019 Uiso 1 1 calc R U . . .
H12B H 1.029663 0.007788 0.514930 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7707(6) 0.0071(4) 0.5086(4) 0.015(2) Uani 1 1 d . . . . .
H13A H 0.767823 -0.011301 0.474613 0.018 Uiso 1 1 calc R U . . .
H13B H 0.713200 0.049546 0.514341 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7576(6) -0.0720(4) 0.5415(3) 0.0207(16) Uani 1 1 d . . . . .
H14A H 0.779112 -0.126345 0.525184 0.025 Uiso 1 1 calc R U . . .
H14B H 0.683492 -0.077788 0.552634 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8333(6) -0.0501(5) 0.5838(3) 0.0205(18) Uani 1 1 d . . . . .
H15A H 0.794705 -0.050550 0.614649 0.025 Uiso 1 1 calc R U . . .
H15B H 0.892175 -0.092543 0.585495 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8742(6) 0.0400(5) 0.5725(3) 0.0164(17) Uani 1 1 d . . . . .
H16A H 0.827414 0.084842 0.586618 0.020 Uiso 1 1 calc R U . . .
H16B H 0.946504 0.047831 0.585507 0.020 Uiso 1 1 calc R U . . .
C17 C 1.0184(5) 0.3412(4) 0.4443(3) 0.0114(16) Uani 1 1 d . . . . .
H17A H 1.006607 0.374345 0.474243 0.014 Uiso 1 1 calc R U . . .
H17B H 1.021639 0.383151 0.417421 0.014 Uiso 1 1 calc R U . . .
C18 C 1.1214(5) 0.2918(4) 0.4476(3) 0.0142(15) Uani 1 1 d . . . . .
H18A H 1.180357 0.333305 0.452552 0.017 Uiso 1 1 calc R U . . .
H18B H 1.119117 0.252028 0.475432 0.017 Uiso 1 1 calc R U . . .
C19 C 1.2155(6) 0.1672(4) 0.4135(3) 0.0160(15) Uani 1 1 d . . . . .
H19A H 1.177119 0.117598 0.427962 0.019 Uiso 1 1 calc R U . . .
H19B H 1.271739 0.186237 0.435855 0.019 Uiso 1 1 calc R U . . .
C20 C 1.2625(6) 0.1416(5) 0.3657(3) 0.0162(18) Uani 1 1 d . . . . .
H20A H 1.228073 0.088409 0.353148 0.019 Uiso 1 1 calc R U . . .
H20B H 1.339468 0.130870 0.368662 0.019 Uiso 1 1 calc R U . . .
C21 C 1.2407(6) 0.2203(5) 0.3325(3) 0.0204(16) Uani 1 1 d . . . . .
H21A H 1.306686 0.240233 0.316788 0.024 Uiso 1 1 calc R U . . .
H21B H 1.188244 0.205136 0.307498 0.024 Uiso 1 1 calc R U . . .
C22 C 1.1976(6) 0.2895(4) 0.3658(2) 0.0145(15) Uani 1 1 d . . . . .
H22A H 1.255787 0.324270 0.379857 0.017 Uiso 1 1 calc R U . . .
H22B H 1.148758 0.328949 0.348601 0.017 Uiso 1 1 calc R U . . .
C23 C 0.7239(6) 0.1558(5) 0.3670(3) 0.0150(17) Uani 1 1 d . . . . .
H23A H 0.721128 0.115039 0.394449 0.018 Uiso 1 1 calc R U . . .
H23B H 0.734981 0.121620 0.337392 0.018 Uiso 1 1 calc R U . . .
C24 C 0.6208(6) 0.2071(4) 0.3637(2) 0.0146(15) Uani 1 1 d . . . . .
H24A H 0.623255 0.245512 0.335261 0.018 Uiso 1 1 calc R U . . .
H24B H 0.561007 0.166148 0.359522 0.018 Uiso 1 1 calc R U . . .
C25 C 0.5283(6) 0.3328(4) 0.3962(3) 0.0176(16) Uani 1 1 d . . . . .
H25A H 0.471105 0.313088 0.374580 0.021 Uiso 1 1 calc R U . . .
H25B H 0.566055 0.381997 0.380968 0.021 Uiso 1 1 calc R U . . .
C26 C 0.4833(6) 0.3599(5) 0.4447(3) 0.022(2) Uani 1 1 d . . . . .
H26A H 0.406466 0.371694 0.442262 0.027 Uiso 1 1 calc R U . . .
H26B H 0.519201 0.412867 0.456713 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5042(6) 0.2823(5) 0.4783(3) 0.0186(16) Uani 1 1 d . . . . .
H27A H 0.558006 0.297204 0.502712 0.022 Uiso 1 1 calc R U . . .
H27B H 0.438388 0.263787 0.494571 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5444(6) 0.2119(4) 0.4449(2) 0.0147(15) Uani 1 1 d . . . . .
H28A H 0.592110 0.171334 0.462003 0.018 Uiso 1 1 calc R U . . .
H28B H 0.484865 0.178438 0.431034 0.018 Uiso 1 1 calc R U . . .
C29 C 0.7688(6) 0.4812(5) 0.3644(3) 0.0139(17) Uani 1 1 d . . . . .
H29A H 0.831328 0.504104 0.381728 0.017 Uiso 1 1 calc R U . . .
H29B H 0.704655 0.509256 0.377676 0.017 Uiso 1 1 calc R U . . .
C30 C 0.7785(7) 0.5010(4) 0.3106(4) 0.013(2) Uani 1 1 d . . . . .
H30A H 0.711569 0.485578 0.294186 0.015 Uiso 1 1 calc R U . . .
H30B H 0.791387 0.563953 0.305824 0.015 Uiso 1 1 calc R U . . .
C31 C 0.8657(6) 0.4554(5) 0.2369(3) 0.0145(16) Uani 1 1 d . . . . .
H31A H 0.792972 0.448101 0.224396 0.017 Uiso 1 1 calc R U . . .
H31B H 0.911472 0.409623 0.222954 0.017 Uiso 1 1 calc R U . . .
C32 C 0.9091(7) 0.5470(5) 0.2248(3) 0.023(2) Uani 1 1 d . . . . .
H32A H 0.948929 0.546210 0.194310 0.028 Uiso 1 1 calc R U . . .
H32B H 0.850702 0.589764 0.222231 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9819(6) 0.5692(5) 0.2668(3) 0.0215(17) Uani 1 1 d . . . . .
H33A H 0.959817 0.624252 0.282271 0.026 Uiso 1 1 calc R U . . .
H33B H 1.056165 0.575092 0.255915 0.026 Uiso 1 1 calc R U . . .
C34 C 0.9701(6) 0.4909(5) 0.3022(4) 0.015(2) Uani 1 1 d . . . . .
H34A H 1.028540 0.448707 0.297772 0.018 Uiso 1 1 calc R U . . .
H34B H 0.970496 0.511369 0.335796 0.018 Uiso 1 1 calc R U . . .
C35 C 1.0211(7) 0.0112(4) 0.3297(4) 0.0128(19) Uani 1 1 d . . . . .
H35A H 0.960071 -0.024338 0.340315 0.015 Uiso 1 1 calc R U . . .
H35B H 1.081272 -0.000378 0.351520 0.015 Uiso 1 1 calc R U . . .
C36 C 1.0512(7) -0.0127(5) 0.2785(4) 0.017(2) Uani 1 1 d . . . . .
H36A H 1.119400 0.015162 0.270041 0.020 Uiso 1 1 calc R U . . .
H36B H 1.060145 -0.076517 0.275849 0.020 Uiso 1 1 calc R U . . .
C37 C 0.8668(6) -0.0296(5) 0.2517(3) 0.0188(16) Uani 1 1 d . . . . .
H37A H 0.826452 -0.003974 0.278653 0.023 Uiso 1 1 calc R U . . .
H37B H 0.879541 -0.091930 0.258596 0.023 Uiso 1 1 calc R U . . .
C38 C 0.8066(6) -0.0189(5) 0.2049(3) 0.0169(17) Uani 1 1 d . . . . .
H38A H 0.753790 0.028455 0.207524 0.020 Uiso 1 1 calc R U . . .
H38B H 0.769653 -0.073486 0.196295 0.020 Uiso 1 1 calc R U . . .
C39 C 0.8912(7) 0.0036(5) 0.1675(4) 0.022(2) Uani 1 1 d . . . . .
H39A H 0.890585 -0.039129 0.140993 0.026 Uiso 1 1 calc R U . . .
H39B H 0.879047 0.062457 0.154159 0.026 Uiso 1 1 calc R U . . .
C40 C 0.9964(8) 0.0000(4) 0.1947(4) 0.012(2) Uani 1 1 d . . . . .
H40A H 1.029961 -0.057826 0.191249 0.014 Uiso 1 1 calc R U . . .
H40B H 1.045877 0.045021 0.182748 0.014 Uiso 1 1 calc R U . . .
C41 C 0.7536(6) 0.2326(4) 0.2346(2) 0.0122(14) Uani 1 1 d . . . . .
C42 C 0.6800(6) 0.2325(5) 0.1921(3) 0.0249(19) Uani 1 1 d . . . . .
H42A H 0.611509 0.257081 0.201525 0.037 Uiso 1 1 calc R U . . .
H42B H 0.669975 0.172650 0.180880 0.037 Uiso 1 1 calc R U . . .
H42C H 0.710696 0.267672 0.166358 0.037 Uiso 1 1 calc R U . . .
C43 C 1.1265(6) 0.2613(4) 0.2225(2) 0.0160(15) Uani 1 1 d . . . . .
C44 C 1.2137(6) 0.2634(5) 0.1855(3) 0.0202(18) Uani 1 1 d . . . . .
H44A H 1.214496 0.320455 0.169786 0.030 Uiso 1 1 calc R U . . .
H44B H 1.201022 0.218000 0.161497 0.030 Uiso 1 1 calc R U . . .
H44C H 1.281987 0.253153 0.201098 0.030 Uiso 1 1 calc R U . . .
Co1 Co 0.78421(7) 0.34090(6) 0.53945(3) 0.0100(2) Uani 1 1 d . . . . .
Co2 Co 0.90893(7) 0.17591(6) 0.48801(3) 0.00946(19) Uani 1 1 d . . . . .
Co3 Co 0.76747(7) 0.30669(5) 0.42805(3) 0.00853(19) Uani 1 1 d . . . . .
Co4 Co 0.97584(7) 0.19266(6) 0.38225(3) 0.00879(19) Uani 1 1 d . . . . .
Co5 Co 0.83249(7) 0.32114(6) 0.32161(3) 0.00980(19) Uani 1 1 d . . . . .
Co6 Co 0.96191(7) 0.15744(6) 0.27096(3) 0.0102(2) Uani 1 1 d . . . . .
N1 N 0.7784(5) 0.4807(4) 0.5658(3) 0.0124(14) Uani 1 1 d . . . . .
N2 N 0.8751(5) 0.0472(3) 0.51932(19) 0.0107(12) Uani 1 1 d . . . . .
N3 N 1.1412(5) 0.2404(4) 0.4031(3) 0.0093(12) Uani 1 1 d . . . . .
N4 N 0.6029(4) 0.2602(4) 0.4068(2) 0.0107(13) Uani 1 1 d . . . . .
N5 N 0.8665(5) 0.4505(4) 0.2900(2) 0.0126(12) Uani 1 1 d . . . . .
N6 N 0.9678(5) 0.0167(4) 0.2449(3) 0.0092(14) Uani 1 1 d . . . . .
O1 O 0.7505(4) 0.3991(3) 0.47985(17) 0.0137(10) Uani 1 1 d . . . . .
O2 O 0.6705(4) 0.3106(3) 0.58574(17) 0.0179(11) Uani 1 1 d . . . . .
O3 O 0.6325(4) 0.1736(3) 0.56315(18) 0.0207(12) Uani 1 1 d . . . . .
O4 O 0.9223(4) 0.3222(3) 0.57350(19) 0.0195(12) Uani 1 1 d . . . . .
O5 O 1.0041(4) 0.2057(3) 0.54327(18) 0.0154(10) Uani 1 1 d . . . . .
O6 O 0.7715(3) 0.2307(3) 0.49358(17) 0.0113(10) Uani 1 1 d D . . . .
O7 O 0.9806(4) 0.1090(3) 0.43959(17) 0.0137(11) Uani 1 1 d . . . . .
O8 O 0.9343(4) 0.2826(3) 0.43700(17) 0.0115(10) Uani 1 1 d . . . . .
O9 O 0.8078(4) 0.2160(3) 0.37329(16) 0.0094(10) Uani 1 1 d . . . . .
O10 O 0.7625(4) 0.3899(3) 0.37008(16) 0.0113(11) Uani 1 1 d . . . . .
O11 O 0.9943(4) 0.1007(3) 0.33104(16) 0.0132(10) Uani 1 1 d . . . . .
O12 O 0.9711(3) 0.2681(3) 0.31631(17) 0.0103(10) Uani 1 1 d D . . . .
O13 O 0.7378(4) 0.2896(3) 0.26623(16) 0.0149(10) Uani 1 1 d . . . . .
O14 O 0.8274(4) 0.1763(3) 0.23463(19) 0.0173(12) Uani 1 1 d . . . . .
O15 O 1.0827(4) 0.1859(3) 0.22806(16) 0.0144(10) Uani 1 1 d . . . . .
O16 O 1.1079(4) 0.3270(3) 0.24582(18) 0.0187(12) Uani 1 1 d . . . . .
H12 H 1.026(3) 0.293(4) 0.2960(17) 0.04(3) Uiso 1 1 d D . . . .
H6 H 0.711(3) 0.199(3) 0.507(2) 0.03(2) Uiso 1 1 d 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(14) . ?
C1 O1 1.393(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.460(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(13) . ?
C3 N1 1.496(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.535(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.545(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.491(9) . ?
C7 C8 1.500(10) . ?
C7 O2 1.279(8) . ?
C7 O3 1.256(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.502(10) . ?
C9 O4 1.242(8) . ?
C9 O5 1.267(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(14) . ?
C11 O7 1.403(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N2 1.490(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(11) . ?
C13 N2 1.487(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.556(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N2 1.489(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(9) . ?
C17 O8 1.409(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N3 1.492(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(11) . ?
C19 N3 1.493(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.548(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N3 1.470(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(10) . ?
C23 O9 1.417(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 N4 1.472(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(11) . ?
C25 N4 1.490(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.538(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N4 1.491(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.539(13) . ?
C29 O10 1.414(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 N5 1.474(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.548(11) . ?
C31 N5 1.484(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.564(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 N5 1.488(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(15) . ?
C35 O11 1.416(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N6 1.481(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.521(11) . ?
C37 N6 1.473(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.534(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N6 1.470(13) . ?
C41 C42 1.508(10) . ?
C41 O13 1.259(8) . ?
C41 O14 1.272(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.511(10) . ?
C43 O15 1.293(8) . ?
C43 O16 1.224(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Co1 N1 2.271(7) . ?
Co1 O1 1.937(5) . ?
Co1 O2 1.987(5) . ?
Co1 O4 2.007(5) . ?
Co1 O6 2.129(5) . ?
Co2 N2 2.204(5) . ?
Co2 O5 2.009(5) . ?
Co2 O6 1.936(5) . ?
Co2 O7 1.925(5) . ?
Co2 O8 2.195(5) . ?
Co3 N4 2.277(6) . ?
Co3 O1 2.039(5) . ?
Co3 O6 2.171(5) . ?
Co3 O8 2.154(5) . ?
Co3 O9 2.131(4) . ?
Co3 O10 2.064(5) . ?
Co4 N3 2.289(6) . ?
Co4 O7 2.055(5) . ?
Co4 O8 2.127(5) . ?
Co4 O9 2.168(5) . ?
Co4 O11 2.024(5) . ?
Co4 O12 2.177(5) . ?
Co5 N5 2.217(6) . ?
Co5 O9 2.189(5) . ?
Co5 O10 1.932(5) . ?
Co5 O12 1.936(4) . ?
Co5 O13 2.014(5) . ?
Co6 N6 2.282(7) . ?
Co6 O11 1.935(5) . ?
Co6 O12 2.124(5) . ?
Co6 O14 2.000(5) . ?
Co6 O15 1.988(5) . ?
O6 H6 0.9799(14) . ?
O12 H12 0.9799(14) . ?

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
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
O1 C1 C2 109.2(7) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C2 C1 109.9(7) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
N1 C3 H3A 110.9 . . ?
N1 C3 H3B 110.9 . . ?
N1 C3 C4 104.4(8) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.9(8) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
C4 C5 C6 105.4(7) . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
N1 C6 C5 105.0(6) . . ?
N1 C6 H6A 110.7 . . ?
N1 C6 H6B 110.7 . . ?
O2 C7 C8 115.1(6) . . ?
O3 C7 C8 119.7(6) . . ?
O3 C7 O2 125.1(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 118.6(6) . . ?
O4 C9 O5 125.6(7) . . ?
O5 C9 C10 115.7(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
O7 C11 H11A 109.4 . . ?
O7 C11 H11B 109.4 . . ?
O7 C11 C12 111.0(7) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N2 C12 C11 109.9(7) . . ?
N2 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N2 C13 H13A 110.2 . . ?
N2 C13 H13B 110.2 . . ?
N2 C13 C14 107.7(7) . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C13 C14 C15 102.6(6) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.4(6) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
N2 C16 C15 106.2(6) . . ?
N2 C16 H16A 110.5 . . ?
N2 C16 H16B 110.5 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
O8 C17 H17A 109.7 . . ?
O8 C17 H17B 109.7 . . ?
O8 C17 C18 109.7(5) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C18 C17 111.1(6) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
N3 C19 H19A 110.6 . . ?
N3 C19 H19B 110.6 . . ?
N3 C19 C20 105.7(6) . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C19 C20 C21 104.8(5) . . ?
H20A C20 H20B 108.9 . . ?
C21 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C20 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 104.1(6) . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
N3 C22 C21 104.5(5) . . ?
N3 C22 H22A 110.9 . . ?
N3 C22 H22B 110.9 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
O9 C23 H23A 110.1 . . ?
O9 C23 H23B 110.1 . . ?
O9 C23 C24 108.0(5) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N4 C24 C23 111.6(6) . . ?
N4 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
N4 C25 H25A 110.7 . . ?
N4 C25 H25B 110.7 . . ?
N4 C25 C26 105.3(6) . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.4(6) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 C26 103.7(6) . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
N4 C28 C27 104.4(5) . . ?
N4 C28 H28A 110.9 . . ?
N4 C28 H28B 110.9 . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
O10 C29 H29A 110.1 . . ?
O10 C29 H29B 110.1 . . ?
O10 C29 C30 108.0(6) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N5 C30 C29 109.7(7) . . ?
N5 C30 H30A 109.7 . . ?
N5 C30 H30B 109.7 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
N5 C31 H31A 110.7 . . ?
N5 C31 H31B 110.7 . . ?
N5 C31 C32 105.2(6) . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 C31 104.4(6) . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C32 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C32 C33 C34 104.8(6) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
N5 C34 C33 105.1(7) . . ?
N5 C34 H34A 110.7 . . ?
N5 C34 H34B 110.7 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
O11 C35 H35A 110.0 . . ?
O11 C35 H35B 110.0 . . ?
O11 C35 C36 108.5(8) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N6 C36 C35 110.0(7) . . ?
N6 C36 H36A 109.7 . . ?
N6 C36 H36B 109.7 . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
N6 C37 H37A 110.6 . . ?
N6 C37 H37B 110.6 . . ?
N6 C37 C38 105.6(6) . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C37 C38 C39 105.2(7) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 C38 105.0(9) . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
N6 C40 C39 104.7(8) . . ?
N6 C40 H40A 110.8 . . ?
N6 C40 H40B 110.8 . . ?
O13 C41 C42 117.1(6) . . ?
O13 C41 O14 126.1(7) . . ?
O14 C41 C42 116.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O15 C43 C44 114.4(6) . . ?
O16 C43 C44 119.1(6) . . ?
O16 C43 O15 126.4(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 Co1 N1 80.5(2) . . ?
O1 Co1 O2 120.5(2) . . ?
O1 Co1 O4 131.6(2) . . ?
O1 Co1 O6 80.43(19) . . ?
O2 Co1 N1 89.3(2) . . ?
O2 Co1 O4 106.6(2) . . ?
O2 Co1 O6 98.68(19) . . ?
O4 Co1 N1 90.6(2) . . ?
O4 Co1 O6 103.67(18) . . ?
O6 Co1 N1 160.8(2) . . ?
O5 Co2 N2 90.9(2) . . ?
O5 Co2 O8 103.96(19) . . ?
O6 Co2 N2 100.6(2) . . ?
O6 Co2 O5 112.0(2) . . ?
O6 Co2 O8 81.84(19) . . ?
O7 Co2 N2 83.7(2) . . ?
O7 Co2 O5 112.3(2) . . ?
O7 Co2 O6 135.3(2) . . ?
O7 Co2 O8 82.80(19) . . ?
O8 Co2 N2 162.89(19) . . ?
O1 Co3 N4 107.9(2) . . ?
O1 Co3 O6 77.23(18) . . ?
O1 Co3 O8 98.08(19) . . ?
O1 Co3 O9 172.0(2) . . ?
O1 Co3 O10 96.98(17) . . ?
O6 Co3 N4 94.1(2) . . ?
O8 Co3 N4 150.38(19) . . ?
O8 Co3 O6 77.68(17) . . ?
O9 Co3 N4 80.0(2) . . ?
O9 Co3 O6 104.33(17) . . ?
O9 Co3 O8 74.76(17) . . ?
O10 Co3 N4 87.8(2) . . ?
O10 Co3 O6 174.21(18) . . ?
O10 Co3 O8 103.15(19) . . ?
O10 Co3 O9 81.36(18) . . ?
O7 Co4 N3 88.6(2) . . ?
O7 Co4 O8 81.58(18) . . ?
O7 Co4 O9 102.82(19) . . ?
O7 Co4 O12 173.43(18) . . ?
O8 Co4 N3 80.5(2) . . ?
O8 Co4 O9 74.56(17) . . ?
O8 Co4 O12 104.78(17) . . ?
O9 Co4 N3 150.49(18) . . ?
O9 Co4 O12 77.71(17) . . ?
O11 Co4 N3 107.3(2) . . ?
O11 Co4 O7 96.32(17) . . ?
O11 Co4 O8 171.9(2) . . ?
O11 Co4 O9 98.44(18) . . ?
O11 Co4 O12 77.15(18) . . ?
O12 Co4 N3 94.0(2) . . ?
O9 Co5 N5 162.19(19) . . ?
O10 Co5 N5 83.0(2) . . ?
O10 Co5 O9 82.92(18) . . ?
O10 Co5 O12 134.2(2) . . ?
O10 Co5 O13 113.4(2) . . ?
O12 Co5 N5 99.9(2) . . ?
O12 Co5 O9 82.47(19) . . ?
O12 Co5 O13 112.1(2) . . ?
O13 Co5 N5 91.4(2) . . ?
O13 Co5 O9 104.12(18) . . ?
O11 Co6 N6 80.9(2) . . ?
O11 Co6 O12 80.35(19) . . ?
O11 Co6 O14 133.2(2) . . ?
O11 Co6 O15 117.3(2) . . ?
O12 Co6 N6 161.3(2) . . ?
O14 Co6 N6 90.2(2) . . ?
O14 Co6 O12 103.45(19) . . ?
O15 Co6 N6 89.5(2) . . ?
O15 Co6 O12 98.14(18) . . ?
O15 Co6 O14 108.3(2) . . ?
C2 N1 C3 111.8(6) . . ?
C2 N1 C6 112.6(6) . . ?
C2 N1 Co1 97.6(5) . . ?
C3 N1 Co1 117.5(5) . . ?
C6 N1 C3 103.2(6) . . ?
C6 N1 Co1 114.5(5) . . ?
C12 N2 Co2 100.0(4) . . ?
C13 N2 C12 110.9(6) . . ?
C13 N2 C16 99.4(7) . . ?
C13 N2 Co2 117.6(5) . . ?
C16 N2 C12 111.6(7) . . ?
C16 N2 Co2 117.6(4) . . ?
C18 N3 C19 110.0(6) . . ?
C18 N3 Co4 103.2(4) . . ?
C19 N3 Co4 112.4(4) . . ?
C22 N3 C18 113.5(6) . . ?
C22 N3 C19 102.7(5) . . ?
C22 N3 Co4 115.2(5) . . ?
C24 N4 C25 110.5(6) . . ?
C24 N4 C28 112.6(5) . . ?
C24 N4 Co3 104.3(4) . . ?
C25 N4 C28 101.6(5) . . ?
C25 N4 Co3 113.2(4) . . ?
C28 N4 Co3 115.0(5) . . ?
C30 N5 C31 111.0(7) . . ?
C30 N5 C34 110.8(6) . . ?
C30 N5 Co5 99.8(4) . . ?
C31 N5 C34 102.3(6) . . ?
C31 N5 Co5 116.2(4) . . ?
C34 N5 Co5 117.0(4) . . ?
C36 N6 Co6 96.3(5) . . ?
C37 N6 C36 112.7(6) . . ?
C37 N6 Co6 112.9(5) . . ?
C40 N6 C36 112.0(7) . . ?
C40 N6 C37 104.6(6) . . ?
C40 N6 Co6 118.5(4) . . ?
C1 O1 Co1 117.9(6) . . ?
C1 O1 Co3 136.7(6) . . ?
Co1 O1 Co3 105.4(2) . . ?
C7 O2 Co1 128.2(4) . . ?
C9 O4 Co1 136.6(5) . . ?
C9 O5 Co2 128.1(5) . . ?
Co1 O6 Co3 94.67(18) . . ?
Co1 O6 H6 103(4) . . ?
Co2 O6 Co1 109.1(2) . . ?
Co2 O6 Co3 100.8(2) . . ?
Co2 O6 H6 121(3) . . ?
Co3 O6 H6 124(4) . . ?
C11 O7 Co2 114.7(5) . . ?
C11 O7 Co4 135.7(5) . . ?
Co2 O7 Co4 101.5(2) . . ?
C17 O8 Co2 119.6(4) . . ?
C17 O8 Co3 130.2(4) . . ?
C17 O8 Co4 109.5(4) . . ?
Co3 O8 Co2 93.51(18) . . ?
Co4 O8 Co2 91.00(16) . . ?
Co4 O8 Co3 105.7(2) . . ?
C23 O9 Co3 109.7(4) . . ?
C23 O9 Co4 129.7(4) . . ?
C23 O9 Co5 120.5(4) . . ?
Co3 O9 Co4 105.0(2) . . ?
Co3 O9 Co5 91.38(16) . . ?
Co4 O9 Co5 93.33(18) . . ?
C29 O10 Co3 134.5(5) . . ?
C29 O10 Co5 116.0(4) . . ?
Co5 O10 Co3 101.3(2) . . ?
C35 O11 Co4 136.4(6) . . ?
C35 O11 Co6 117.7(6) . . ?
Co6 O11 Co4 105.9(2) . . ?
Co4 O12 H12 133(3) . . ?
Co5 O12 Co4 100.6(2) . . ?
Co5 O12 Co6 109.5(2) . . ?
Co5 O12 H12 122(4) . . ?
Co6 O12 Co4 94.54(18) . . ?
Co6 O12 H12 91(4) . . ?
C41 O13 Co5 127.7(5) . . ?
C41 O14 Co6 136.1(5) . . ?
C43 O15 Co6 126.7(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
C1 C2 N1 C3 -174.4(6) . . . . ?
C1 C2 N1 C6 70.0(8) . . . . ?
C1 C2 N1 Co1 -50.6(6) . . . . ?
C2 C1 O1 Co1 -18.1(8) . . . . ?
C2 C1 O1 Co3 164.8(5) . . . . ?
C3 C4 C5 C6 -7.5(8) . . . . ?
C4 C3 N1 C2 -163.2(6) . . . . ?
C4 C3 N1 C6 -42.0(7) . . . . ?
C4 C3 N1 Co1 85.1(6) . . . . ?
C4 C5 C6 N1 -17.9(8) . . . . ?
C5 C6 N1 C2 157.5(7) . . . . ?
C5 C6 N1 C3 36.8(8) . . . . ?
C5 C6 N1 Co1 -92.2(6) . . . . ?
C8 C7 O2 Co1 -176.0(5) . . . . ?
C10 C9 O4 Co1 -164.5(5) . . . . ?
C10 C9 O5 Co2 173.6(5) . . . . ?
C11 C12 N2 C13 81.5(8) . . . . ?
C11 C12 N2 C16 -168.6(7) . . . . ?
C11 C12 N2 Co2 -43.3(7) . . . . ?
C12 C11 O7 Co2 -27.8(9) . . . . ?
C12 C11 O7 Co4 -169.5(5) . . . . ?
C13 C14 C15 C16 4.0(8) . . . . ?
C14 C13 N2 C12 76.5(9) . . . . ?
C14 C13 N2 C16 -41.1(8) . . . . ?
C14 C13 N2 Co2 -169.3(5) . . . . ?
C14 C15 C16 N2 -30.0(8) . . . . ?
C15 C16 N2 C12 -73.5(8) . . . . ?
C15 C16 N2 C13 43.5(7) . . . . ?
C15 C16 N2 Co2 171.7(5) . . . . ?
C17 C18 N3 C19 -157.4(6) . . . . ?
C17 C18 N3 C22 88.2(7) . . . . ?
C17 C18 N3 Co4 -37.2(6) . . . . ?
C18 C17 O8 Co2 56.2(7) . . . . ?
C18 C17 O8 Co3 -179.0(4) . . . . ?
C18 C17 O8 Co4 -46.7(7) . . . . ?
C19 C20 C21 C22 8.0(8) . . . . ?
C20 C19 N3 C18 -159.0(6) . . . . ?
C20 C19 N3 C22 -37.9(7) . . . . ?
C20 C19 N3 Co4 86.6(6) . . . . ?
C20 C21 C22 N3 -31.6(7) . . . . ?
C21 C22 N3 C18 161.8(6) . . . . ?
C21 C22 N3 C19 43.1(7) . . . . ?
C21 C22 N3 Co4 -79.5(6) . . . . ?
C23 C24 N4 C25 158.4(6) . . . . ?
C23 C24 N4 C28 -88.7(7) . . . . ?
C23 C24 N4 Co3 36.6(6) . . . . ?
C24 C23 O9 Co3 47.7(7) . . . . ?
C24 C23 O9 Co4 178.6(4) . . . . ?
C24 C23 O9 Co5 -56.2(7) . . . . ?
C25 C26 C27 C28 -8.2(8) . . . . ?
C26 C25 N4 C24 158.7(6) . . . . ?
C26 C25 N4 C28 39.0(7) . . . . ?
C26 C25 N4 Co3 -84.8(6) . . . . ?
C26 C27 C28 N4 32.6(7) . . . . ?
C27 C28 N4 C24 -162.9(6) . . . . ?
C27 C28 N4 C25 -44.7(7) . . . . ?
C27 C28 N4 Co3 77.9(6) . . . . ?
C29 C30 N5 C31 169.6(6) . . . . ?
C29 C30 N5 C34 -77.5(8) . . . . ?
C29 C30 N5 Co5 46.5(6) . . . . ?
C30 C29 O10 Co3 170.6(5) . . . . ?
C30 C29 O10 Co5 28.9(8) . . . . ?
C31 C32 C33 C34 -3.5(8) . . . . ?
C32 C31 N5 C30 75.8(7) . . . . ?
C32 C31 N5 C34 -42.4(7) . . . . ?
C32 C31 N5 Co5 -171.1(5) . . . . ?
C32 C33 C34 N5 -22.2(8) . . . . ?
C33 C34 N5 C30 -78.5(8) . . . . ?
C33 C34 N5 C31 39.8(7) . . . . ?
C33 C34 N5 Co5 168.0(5) . . . . ?
C35 C36 N6 C37 -65.9(8) . . . . ?
C35 C36 N6 C40 176.4(6) . . . . ?
C35 C36 N6 Co6 52.1(6) . . . . ?
C36 C35 O11 Co4 -164.2(5) . . . . ?
C36 C35 O11 Co6 17.6(8) . . . . ?
C37 C38 C39 C40 2.7(8) . . . . ?
C38 C37 N6 C36 -158.9(7) . . . . ?
C38 C37 N6 C40 -36.9(8) . . . . ?
C38 C37 N6 Co6 93.3(6) . . . . ?
C38 C39 C40 N6 -25.0(7) . . . . ?
C39 C40 N6 C36 160.9(6) . . . . ?
C39 C40 N6 C37 38.4(7) . . . . ?
C39 C40 N6 Co6 -88.3(6) . . . . ?
C42 C41 O13 Co5 -169.5(5) . . . . ?
C42 C41 O14 Co6 165.2(5) . . . . ?
C44 C43 O15 Co6 -177.2(5) . . . . ?
N1 C3 C4 C5 30.3(8) . . . . ?
N2 C13 C14 C15 23.3(8) . . . . ?
N3 C19 C20 C21 17.9(8) . . . . ?
N4 C25 C26 C27 -19.0(8) . . . . ?
N5 C31 C32 C33 28.3(8) . . . . ?
N6 C37 C38 C39 20.5(8) . . . . ?
O1 C1 C2 N1 50.2(8) . . . . ?
O3 C7 O2 Co1 1.7(10) . . . . ?
O4 C9 O5 Co2 -5.3(10) . . . . ?
O5 C9 O4 Co1 14.4(12) . . . . ?
O7 C11 C12 N2 50.2(10) . . . . ?
O8 C17 C18 N3 58.8(8) . . . . ?
O9 C23 C24 N4 -58.6(8) . . . . ?
O10 C29 C30 N5 -52.9(8) . . . . ?
O11 C35 C36 N6 -51.2(9) . . . . ?
O13 C41 O14 Co6 -13.1(12) . . . . ?
O14 C41 O13 Co5 8.8(10) . . . . ?
O16 C43 O15 Co6 7.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.73(2)
2 0.27(2)

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

data_1_2
_database_code_depnum_ccdc_archive 'CCDC 2321234'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: Theta max for the refinement = 27.5 deg. If the 
refinement is truncated at theta max = 25.242, this alert does not persist. 
Hence, the reflections are probably reflections at or just beyond 
the requested theta(max) for the measurement.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H176 Co12 N12 O34'
_chemical_formula_weight         2701.60

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1181(4)
_cell_length_b                   16.2501(6)
_cell_length_c                   17.1906(7)
_cell_angle_alpha                93.061(3)
_cell_angle_beta                 91.191(3)
_cell_angle_gamma                91.462(3)
_cell_volume                     2820.83(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7980
_cell_measurement_theta_min      2.875
_cell_measurement_theta_max      28.175

_exptl_crystal_description       block
_exptl_crystal_colour            violet-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            22897
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12114
_reflns_number_gt                10369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_refine_special_details          
;
SIMU instruction was used to model disorder in the position of C atoms (C39, C35 and C36) 
in the (Co4O13C40C39N5C35C36C37C38) macrocycle ring.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+1.9524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12114
_refine_ls_number_parameters     710
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1084(2) 0.80566(15) 0.17610(14) 0.0171(5) Uani 1 1 d . . . . .
H1A H 0.133852 0.760921 0.138451 0.021 Uiso 1 1 calc R U . . .
H1B H 0.012674 0.799057 0.185750 0.021 Uiso 1 1 calc R U . . .
C2 C 0.1869(2) 0.80036(15) 0.25208(14) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.159775 0.749784 0.277886 0.022 Uiso 1 1 calc R U . . .
H2B H 0.282358 0.797382 0.241118 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0275(2) 0.87114(16) 0.33682(14) 0.0200(5) Uani 1 1 d . . . . .
H3A H -0.001926 0.813755 0.345061 0.024 Uiso 1 1 calc R U . . .
H3B H -0.036681 0.895880 0.301278 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0396(2) 0.92189(17) 0.41489(14) 0.0236(6) Uani 1 1 d . . . . .
H4A H -0.009912 0.973485 0.412475 0.028 Uiso 1 1 calc R U . . .
H4B H 0.004759 0.889874 0.457740 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1881(3) 0.94087(17) 0.42739(14) 0.0237(6) Uani 1 1 d . . . . .
H5A H 0.211349 0.997473 0.412818 0.028 Uiso 1 1 calc R U . . .
H5B H 0.215575 0.934747 0.482347 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2522(2) 0.87697(16) 0.37362(14) 0.0185(5) Uani 1 1 d . . . . .
H6A H 0.342981 0.894777 0.360575 0.022 Uiso 1 1 calc R U . . .
H6B H 0.255282 0.822890 0.397427 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4677(2) 1.03563(15) 0.23571(14) 0.0156(5) Uani 1 1 d . . . . .
C8 C 0.5924(2) 1.04739(17) 0.28633(15) 0.0231(6) Uani 1 1 d . . . . .
H8A H 0.669261 1.052688 0.253050 0.035 Uiso 1 1 calc R U . . .
H8B H 0.602438 0.999654 0.318250 0.035 Uiso 1 1 calc R U . . .
H8C H 0.585813 1.097414 0.320332 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0841(2) 0.76891(15) 0.01648(14) 0.0187(5) Uani 1 1 d . . . . .
H9A H -0.097141 0.775978 0.073344 0.022 Uiso 1 1 calc R U . . .
H9B H -0.029098 0.720137 0.006448 0.022 Uiso 1 1 calc R U . . .
C10 C -0.2171(2) 0.75571(15) -0.02544(14) 0.0177(5) Uani 1 1 d . . . . .
H10A H -0.253953 0.700407 -0.015216 0.021 Uiso 1 1 calc R U . . .
H10B H -0.279339 0.797304 -0.005219 0.021 Uiso 1 1 calc R U . . .
C11 C -0.3332(2) 0.75737(16) -0.15070(14) 0.0200(5) Uani 1 1 d . . . . .
H11A H -0.382590 0.808671 -0.141393 0.024 Uiso 1 1 calc R U . . .
H11B H -0.387309 0.710093 -0.134027 0.024 Uiso 1 1 calc R U . . .
C12 C -0.2961(3) 0.74526(17) -0.23603(15) 0.0259(6) Uani 1 1 d . . . . .
H12A H -0.273053 0.798630 -0.258170 0.031 Uiso 1 1 calc R U . . .
H12B H -0.369541 0.718050 -0.267454 0.031 Uiso 1 1 calc R U . . .
C13 C -0.1748(3) 0.68948(17) -0.23337(15) 0.0261(6) Uani 1 1 d . . . . .
H13A H -0.199383 0.632115 -0.251297 0.031 Uiso 1 1 calc R U . . .
H13B H -0.103745 0.710097 -0.266578 0.031 Uiso 1 1 calc R U . . .
C14 C -0.1300(2) 0.69404(16) -0.14709(15) 0.0215(5) Uani 1 1 d . . . . .
H14A H -0.151478 0.641615 -0.122779 0.026 Uiso 1 1 calc R U . . .
H14B H -0.033420 0.705109 -0.141994 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0101(2) 1.11084(15) 0.27342(14) 0.0172(5) Uani 1 1 d . . . . .
C16 C -0.0543(3) 1.14774(18) 0.34564(15) 0.0257(6) Uani 1 1 d . . . . .
H16A H 0.010616 1.152343 0.388867 0.038 Uiso 1 1 calc R U . . .
H16B H -0.128841 1.112124 0.359502 0.038 Uiso 1 1 calc R U . . .
H16C H -0.086271 1.202588 0.335243 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1240(2) 0.47576(16) 0.62442(14) 0.0188(5) Uani 1 1 d . . . . .
H17A H 0.079921 0.459530 0.573782 0.023 Uiso 1 1 calc R U . . .
H17B H 0.113182 0.535663 0.635001 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0620(2) 0.42837(16) 0.68861(14) 0.0203(5) Uani 1 1 d . . . . .
H18A H -0.033494 0.439943 0.690682 0.024 Uiso 1 1 calc R U . . .
H18B H 0.071000 0.368507 0.676789 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0846(2) 0.39388(16) 0.82486(15) 0.0214(5) Uani 1 1 d . . . . .
H19A H 0.133334 0.341886 0.819460 0.026 Uiso 1 1 calc R U . . .
H19B H -0.011462 0.380944 0.820422 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1199(3) 0.44070(18) 0.90253(16) 0.0312(7) Uani 1 1 d . . . . .
H20A H 0.206039 0.423204 0.923377 0.037 Uiso 1 1 calc R U . . .
H20B H 0.051179 0.430930 0.941419 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1268(3) 0.53178(17) 0.88341(15) 0.0255(6) Uani 1 1 d . . . . .
H21A H 0.068017 0.564888 0.917337 0.031 Uiso 1 1 calc R U . . .
H21B H 0.218281 0.554508 0.889867 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0803(2) 0.53118(16) 0.79881(14) 0.0198(5) Uani 1 1 d . . . . .
H22A H -0.017165 0.534306 0.794696 0.024 Uiso 1 1 calc R U . . .
H22B H 0.120805 0.577829 0.772248 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3615(2) 0.63318(14) 0.71012(13) 0.0140(5) Uani 1 1 d . . . . .
C24 C 0.3324(3) 0.71754(15) 0.74664(15) 0.0217(5) Uani 1 1 d . . . . .
H24A H 0.347217 0.759356 0.708511 0.033 Uiso 1 1 calc R U . . .
H24B H 0.391028 0.729404 0.792173 0.033 Uiso 1 1 calc R U . . .
H24C H 0.240145 0.718402 0.762857 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3320(2) 0.39066(15) 0.43866(13) 0.0146(5) Uani 1 1 d . . . . .
H25A H 0.368754 0.370042 0.388584 0.017 Uiso 1 1 calc R U . . .
H25B H 0.271175 0.435581 0.427770 0.017 Uiso 1 1 calc R U . . .
C26 C 0.2560(2) 0.32119(15) 0.47504(14) 0.0171(5) Uani 1 1 d . . . . .
H26A H 0.202131 0.344266 0.517984 0.021 Uiso 1 1 calc R U . . .
H26B H 0.195177 0.293504 0.435439 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4164(2) 0.21341(15) 0.44321(14) 0.0193(5) Uani 1 1 d . . . . .
H27A H 0.490690 0.246579 0.423489 0.023 Uiso 1 1 calc R U . . .
H27B H 0.355134 0.196580 0.399240 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4669(3) 0.13809(17) 0.48352(16) 0.0309(7) Uani 1 1 d . . . . .
H28A H 0.557013 0.149144 0.505738 0.037 Uiso 1 1 calc R U . . .
H28B H 0.468695 0.089493 0.446327 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3677(3) 0.12354(16) 0.54843(16) 0.0313(7) Uani 1 1 d . . . . .
H29A H 0.320303 0.069754 0.539168 0.038 Uiso 1 1 calc R U . . .
H29B H 0.413322 0.124778 0.600007 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2726(3) 0.19436(16) 0.54404(15) 0.0248(6) Uani 1 1 d . . . . .
H30A H 0.192140 0.176841 0.513102 0.030 Uiso 1 1 calc R U . . .
H30B H 0.246125 0.213852 0.596865 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2499(2) 0.64948(15) 0.48060(13) 0.0145(5) Uani 1 1 d . . . . .
C32 C 0.1191(2) 0.68962(17) 0.49649(16) 0.0251(6) Uani 1 1 d . . . . .
H32A H 0.065739 0.688566 0.448204 0.038 Uiso 1 1 calc R U . . .
H32B H 0.135200 0.746876 0.515920 0.038 Uiso 1 1 calc R U . . .
H32C H 0.071727 0.659420 0.535642 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3937(2) 0.26473(15) 0.72041(13) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.3758(3) 0.18645(16) 0.76469(15) 0.0224(6) Uani 1 1 d . . . . .
H34A H 0.302585 0.152690 0.740894 0.034 Uiso 1 1 calc R U . . .
H34B H 0.356168 0.201230 0.819165 0.034 Uiso 1 1 calc R U . . .
H34C H 0.457312 0.155144 0.762459 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6436(3) 0.49561(18) 0.92981(16) 0.0325(7) Uani 1 1 d . . . . .
H37A H 0.622830 0.526257 0.979183 0.039 Uiso 0.831(9) 1 calc R U P A -1
H37B H 0.736480 0.508242 0.916675 0.039 Uiso 0.831(9) 1 calc R U P A -1
H37C H 0.729001 0.526372 0.927291 0.039 Uiso 0.169(9) 1 calc R U P A 2
H37D H 0.604719 0.507458 0.981452 0.039 Uiso 0.169(9) 1 calc R U P A 2
C38 C 0.5480(3) 0.51764(17) 0.86340(17) 0.0340(7) Uani 1 1 d . . . . .
H38A H 0.464429 0.538153 0.885178 0.041 Uiso 1 1 calc R U . . .
H38B H 0.588248 0.561302 0.832801 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2712(2) 0.84545(14) -0.08263(13) 0.0149(5) Uani 1 1 d . . . . .
H41A H 0.339572 0.850911 -0.122514 0.018 Uiso 1 1 calc R U . . .
H41B H 0.183287 0.838498 -0.108902 0.018 Uiso 1 1 calc R U . . .
C42 C 0.2990(2) 0.77373(15) -0.03194(14) 0.0188(5) Uani 1 1 d . . . . .
H42A H 0.344107 0.729329 -0.061824 0.023 Uiso 1 1 calc R U . . .
H42B H 0.215963 0.750856 -0.011277 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3896(2) 0.81171(15) 0.03478(14) 0.0179(5) Uani 1 1 d . . . . .
H43A H 0.350913 0.802695 0.086161 0.021 Uiso 1 1 calc R U . . .
H43B H 0.478297 0.787417 0.033100 0.021 Uiso 1 1 calc R U . . .
C44 C 0.3977(2) 0.90348(15) 0.01979(14) 0.0153(5) Uani 1 1 d . . . . .
H44A H 0.400636 0.937336 0.069439 0.018 Uiso 1 1 calc R U . . .
H44B H 0.477258 0.916755 -0.010199 0.018 Uiso 1 1 calc R U . . .
C45 C 0.2834(2) 0.99725(14) -0.06497(13) 0.0138(5) Uani 1 1 d . . . . .
H45A H 0.360871 0.997652 -0.099166 0.017 Uiso 1 1 calc R U . . .
H45B H 0.294806 1.043541 -0.025375 0.017 Uiso 1 1 calc R U . . .
C46 C 0.1574(2) 1.00820(15) -0.11333(13) 0.0135(5) Uani 1 1 d . . . . .
H46A H 0.150428 1.066643 -0.126078 0.016 Uiso 1 1 calc R U . . .
H46B H 0.160741 0.974262 -0.162793 0.016 Uiso 1 1 calc R U . . .
Co1 Co 0.19226(3) 0.97229(2) 0.21865(2) 0.01232(7) Uani 1 1 d . . . . .
Co2 Co 0.09826(3) 0.93266(2) 0.04180(2) 0.01039(7) Uani 1 1 d . . . . .
Co3 Co 0.07950(3) 1.11934(2) 0.10818(2) 0.01179(7) Uani 1 1 d . . . . .
Co4 Co 0.34972(3) 0.44853(2) 0.72488(2) 0.01223(7) Uani 1 1 d . . . . .
Co5 Co 0.40080(3) 0.52346(2) 0.56651(2) 0.01096(7) Uani 1 1 d . . . . .
Co6 Co 0.47996(3) 0.34355(2) 0.57650(2) 0.01187(7) Uani 1 1 d . . . . .
N1 N 0.16323(18) 0.87314(12) 0.30383(11) 0.0145(4) Uani 1 1 d . . . . .
N2 N -0.20337(18) 0.76263(12) -0.10979(11) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.12563(19) 0.45147(12) 0.76528(11) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.34677(19) 0.26031(12) 0.50558(11) 0.0160(4) Uani 1 1 d . . . . .
N5 N 0.5218(2) 0.44298(14) 0.81362(12) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.27525(17) 0.91816(12) -0.02589(11) 0.0120(4) Uani 1 1 d . . . . .
O1 O 0.13449(16) 0.88251(10) 0.14532(9) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.21132(15) 1.03590(10) 0.11689(9) 0.0129(3) Uani 1 1 d . . . . .
H2 H 0.303103 1.050662 0.101070 0.019 Uiso 1 1 calc R U . . .
O3 O 0.37406(16) 0.99406(11) 0.26465(10) 0.0236(4) Uani 1 1 d . . . . .
O4 O 0.46457(15) 1.06650(11) 0.17158(10) 0.0207(4) Uani 1 1 d . . . . .
O5 O 0.06944(17) 1.04462(11) 0.28142(10) 0.0220(4) Uani 1 1 d . . . . .
O6 O -0.00062(15) 1.14898(10) 0.21181(9) 0.0166(4) Uani 1 1 d . . . . .
O7 O -0.01967(15) 0.83949(10) -0.01014(9) 0.0150(3) Uani 1 1 d . . . . .
O8 O 0.04571(14) 0.98393(10) -0.07090(9) 0.0116(3) Uani 1 1 d . . . . .
O9 O 0.35595(16) 0.57388(10) 0.75434(9) 0.0164(3) Uani 1 1 d . . . . .
O10 O 0.38871(15) 0.62886(10) 0.63897(9) 0.0160(3) Uani 1 1 d . . . . .
O11 O 0.25951(14) 0.45801(10) 0.62146(9) 0.0140(3) Uani 1 1 d . . . . .
O17 O 0.33987(15) 0.69514(10) 0.45398(10) 0.0176(4) Uani 1 1 d . . . . .
O13 O 0.51018(14) 0.44760(10) 0.64742(9) 0.0123(3) Uani 1 1 d . . . . .
O14 O 0.47576(15) 0.26376(10) 0.66646(9) 0.0156(3) Uani 1 1 d . . . . .
O15 O 0.32160(16) 0.32421(10) 0.74016(10) 0.0192(4) Uani 1 1 d . . . . .
O16 O 0.25901(15) 0.57494(10) 0.49337(9) 0.0158(3) Uani 1 1 d . . . . .
O12 O 0.43727(14) 0.42212(10) 0.48942(9) 0.0125(3) Uani 1 1 d . . . . .
C39 C 0.6349(3) 0.41902(19) 0.76288(16) 0.0180(7) Uani 0.831(5) 1 d . U P A -1
H39A H 0.719580 0.432465 0.791218 0.022 Uiso 0.831(5) 1 calc R U P A -1
H39B H 0.630324 0.358816 0.750414 0.022 Uiso 0.831(5) 1 calc R U P A -1
C39A C 0.6282(14) 0.4932(9) 0.7633(8) 0.0177(12) Uani 0.169(5) 1 d . U P A 2
H39C H 0.605192 0.552139 0.764607 0.021 Uiso 0.169(5) 1 calc R U P A 2
H39D H 0.717313 0.489432 0.787494 0.021 Uiso 0.169(5) 1 calc R U P A 2
C40 C 0.6305(2) 0.46363(17) 0.68904(14) 0.0214(6) Uani 1 1 d . . . . .
H40A H 0.641329 0.523642 0.701508 0.026 Uiso 0.831(5) 1 calc R U P A -1
H40B H 0.704910 0.446234 0.656012 0.026 Uiso 0.831(5) 1 calc R U P A -1
H40C H 0.679393 0.411592 0.688184 0.026 Uiso 0.169(5) 1 calc R U P A 2
H40D H 0.683217 0.503198 0.659707 0.026 Uiso 0.169(5) 1 calc R U P A 2
C35 C 0.5099(4) 0.3791(2) 0.8751(2) 0.0243(8) Uani 0.831(9) 1 d . U P A -1
H35A H 0.522072 0.322933 0.851541 0.029 Uiso 0.831(9) 1 calc R U P A -1
H35B H 0.421888 0.381028 0.899163 0.029 Uiso 0.831(9) 1 calc R U P A -1
C36 C 0.6200(5) 0.4020(2) 0.9363(2) 0.0261(8) Uani 0.831(9) 1 d . U P A -1
H36A H 0.701314 0.371537 0.924519 0.031 Uiso 0.831(9) 1 calc R U P A -1
H36B H 0.591202 0.389556 0.989193 0.031 Uiso 0.831(9) 1 calc R U P A -1
C35A C 0.563(2) 0.3832(11) 0.8476(12) 0.0250(10) Uani 0.169(9) 1 d . U P A 2
H35C H 0.609548 0.346117 0.810423 0.030 Uiso 0.169(9) 1 calc R U P A 2
H35D H 0.487457 0.351862 0.868294 0.030 Uiso 0.169(9) 1 calc R U P A 2
C36A C 0.659(2) 0.4133(13) 0.9158(12) 0.0251(10) Uani 0.169(9) 1 d . U P A 2
H36C H 0.638988 0.383524 0.963061 0.030 Uiso 0.169(9) 1 calc R U P A 2
H36D H 0.751641 0.402382 0.901521 0.030 Uiso 0.169(9) 1 calc R U P A 2


_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
C1 O1 1.403(3) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.469(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.497(3) . ?
C3 C4 1.538(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.535(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.482(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.235(3) . ?
C7 O3 1.274(3) . ?
C7 C8 1.520(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O7 1.407(3) . ?
C9 C10 1.518(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.470(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.476(3) . ?
C11 C12 1.526(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.546(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.539(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.480(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O5 1.258(3) . ?
C15 O6 1.259(3) . ?
C15 C16 1.516(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O11 1.409(3) . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N3 1.481(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.482(3) . ?
C19 C20 1.532(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N3 1.477(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O10 1.258(3) . ?
C23 O9 1.260(3) . ?
C23 C24 1.515(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O12 1.429(3) . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.477(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N4 1.483(3) . ?
C27 C28 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.485(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O16 1.248(3) . ?
C31 O17 1.268(3) . ?
C31 C32 1.514(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O14 1.257(3) . ?
C33 O15 1.262(3) . ?
C33 C34 1.526(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 C36A 1.36(2) . ?
C37 C38 1.544(3) . ?
C37 C36 1.544(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 N5 1.462(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 N6 1.491(3) . ?
C41 C42 1.520(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.546(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N6 1.484(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N6 1.483(3) . ?
C45 C46 1.526(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O8 1.417(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Co1 O1 1.9464(16) . ?
Co1 O3 2.0027(16) . ?
Co1 O5 2.0212(17) . ?
Co1 O2 2.0887(15) . ?
Co1 N1 2.2522(19) . ?
Co2 O1 2.0269(15) . ?
Co2 O7 2.0572(16) . ?
Co2 O8 2.0660(15) 2_575 ?
Co2 N6 2.1669(19) . ?
Co2 O8 2.2097(15) . ?
Co2 O2 2.3236(16) . ?
Co3 O2 1.9353(15) . ?
Co3 O7 1.9375(15) 2_575 ?
Co3 O6 2.0127(16) . ?
Co3 O8 2.1390(15) 2_575 ?
Co3 N2 2.263(2) 2_575 ?
Co4 O11 1.9967(15) . ?
Co4 O15 2.0643(17) . ?
Co4 O9 2.0716(17) . ?
Co4 O13 2.1209(15) . ?
Co4 N5 2.298(2) . ?
Co4 N3 2.3860(19) . ?
Co5 O11 2.0379(16) . ?
Co5 O10 2.0709(17) . ?
Co5 O12 2.1031(16) . ?
Co5 O16 2.1065(16) . ?
Co5 O12 2.1150(15) 2_666 ?
Co5 O13 2.2064(15) . ?
Co6 O17 2.0139(16) 2_666 ?
Co6 O13 2.0435(16) . ?
Co6 O12 2.0647(15) . ?
Co6 O14 2.0710(16) . ?
Co6 N4 2.1898(19) . ?
N5 C35A 1.236(17) . ?
N5 C39 1.500(3) . ?
N5 C35 1.525(4) . ?
N5 C39A 1.625(15) . ?
O2 H2 1.0000 . ?
O13 C40 1.411(3) . ?
C39 C40 1.495(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39A C40 1.342(14) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C35 C36 1.541(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35A C36A 1.56(2) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

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
O1 C1 C2 109.17(19) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.85(19) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 105.35(19) . . ?
N1 C3 H3A 110.7 . . ?
C4 C3 H3A 110.7 . . ?
N1 C3 H3B 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C5 C4 C3 105.2(2) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C4 103.5(2) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.0 . . ?
N1 C6 C5 102.74(19) . . ?
N1 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
N1 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
O4 C7 O3 125.8(2) . . ?
O4 C7 C8 118.7(2) . . ?
O3 C7 C8 115.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 C10 109.56(19) . . ?
O7 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O7 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 110.69(19) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 102.8(2) . . ?
N2 C11 H11A 111.2 . . ?
C12 C11 H11A 111.2 . . ?
N2 C11 H11B 111.2 . . ?
C12 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C13 103.6(2) . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C12 104.6(2) . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
N2 C14 C13 105.56(19) . . ?
N2 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
N2 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
O5 C15 O6 126.5(2) . . ?
O5 C15 C16 116.1(2) . . ?
O6 C15 C16 117.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C17 C18 108.83(19) . . ?
O11 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O11 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18 C17 111.26(19) . . ?
N3 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 C20 104.1(2) . . ?
N3 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
N3 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
C19 C20 C21 104.9(2) . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C20 104.0(2) . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
N3 C22 C21 103.59(19) . . ?
N3 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
N3 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O10 C23 O9 126.2(2) . . ?
O10 C23 C24 117.3(2) . . ?
O9 C23 C24 116.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 C26 110.90(18) . . ?
O12 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
N4 C26 C25 111.06(18) . . ?
N4 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N4 C27 C28 103.8(2) . . ?
N4 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
N4 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 C29 104.9(2) . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C28 104.4(2) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
N4 C30 C29 105.3(2) . . ?
N4 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
N4 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O16 C31 O17 126.0(2) . . ?
O16 C31 C32 117.7(2) . . ?
O17 C31 C32 116.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 O15 125.8(2) . . ?
O14 C33 C34 117.6(2) . . ?
O15 C33 C34 116.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36A C37 C38 102.9(9) . . ?
C38 C37 C36 103.9(2) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C36A C37 H37C 111.2 . . ?
C38 C37 H37C 111.2 . . ?
C36A C37 H37D 111.2 . . ?
C38 C37 H37D 111.2 . . ?
H37C C37 H37D 109.1 . . ?
N5 C38 C37 107.8(2) . . ?
N5 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
N5 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.5 . . ?
N6 C41 C42 103.35(18) . . ?
N6 C41 H41A 111.1 . . ?
C42 C41 H41A 111.1 . . ?
N6 C41 H41B 111.1 . . ?
C42 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
C41 C42 C43 104.29(19) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 104.32(18) . . ?
C44 C43 H43A 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
N6 C44 C43 104.39(18) . . ?
N6 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
N6 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
N6 C45 C46 109.92(18) . . ?
N6 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
N6 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O8 C46 C45 109.76(17) . . ?
O8 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O8 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O1 Co1 O3 127.46(8) . . ?
O1 Co1 O5 124.60(7) . . ?
O3 Co1 O5 106.53(8) . . ?
O1 Co1 O2 82.60(6) . . ?
O3 Co1 O2 99.08(6) . . ?
O5 Co1 O2 102.10(6) . . ?
O1 Co1 N1 81.38(7) . . ?
O3 Co1 N1 88.53(7) . . ?
O5 Co1 N1 89.31(7) . . ?
O2 Co1 N1 163.74(7) . . ?
O1 Co2 O7 98.93(6) . . ?
O1 Co2 O8 101.69(6) . 2_575 ?
O7 Co2 O8 99.27(6) . 2_575 ?
O1 Co2 N6 106.79(7) . . ?
O7 Co2 N6 100.08(7) . . ?
O8 Co2 N6 142.34(7) 2_575 . ?
O1 Co2 O8 176.32(6) . . ?
O7 Co2 O8 78.16(6) . . ?
O8 Co2 O8 76.71(6) 2_575 . ?
N6 Co2 O8 76.09(6) . . ?
O1 Co2 O2 75.22(6) . . ?
O7 Co2 O2 171.26(6) . . ?
O8 Co2 O2 75.96(6) 2_575 . ?
N6 Co2 O2 87.93(6) . . ?
O8 Co2 O2 107.41(6) . . ?
O2 Co3 O7 123.86(7) . 2_575 ?
O2 Co3 O6 111.60(6) . . ?
O7 Co3 O6 124.25(7) 2_575 . ?
O2 Co3 O8 83.18(6) . 2_575 ?
O7 Co3 O8 82.52(6) 2_575 2_575 ?
O6 Co3 O8 99.76(6) . 2_575 ?
O2 Co3 N2 102.73(7) . 2_575 ?
O7 Co3 N2 80.79(7) 2_575 2_575 ?
O6 Co3 N2 93.12(7) . 2_575 ?
O8 Co3 N2 162.78(6) 2_575 2_575 ?
O11 Co4 O15 100.68(7) . . ?
O11 Co4 O9 95.49(7) . . ?
O15 Co4 O9 157.57(7) . . ?
O11 Co4 O13 77.44(6) . . ?
O15 Co4 O13 101.30(6) . . ?
O9 Co4 O13 97.29(6) . . ?
O11 Co4 N5 157.95(7) . . ?
O15 Co4 N5 85.87(7) . . ?
O9 Co4 N5 84.88(7) . . ?
O13 Co4 N5 80.64(7) . . ?
O11 Co4 N3 80.57(6) . . ?
O15 Co4 N3 81.77(7) . . ?
O9 Co4 N3 85.71(7) . . ?
O13 Co4 N3 157.99(6) . . ?
N5 Co4 N3 121.37(7) . . ?
O11 Co5 O10 95.26(6) . . ?
O11 Co5 O12 91.56(6) . . ?
O10 Co5 O12 172.68(6) . . ?
O11 Co5 O16 92.10(6) . . ?
O10 Co5 O16 87.37(6) . . ?
O12 Co5 O16 95.05(6) . . ?
O11 Co5 O12 172.60(6) . 2_666 ?
O10 Co5 O12 89.58(6) . 2_666 ?
O12 Co5 O12 83.37(6) . 2_666 ?
O16 Co5 O12 93.71(6) . 2_666 ?
O11 Co5 O13 74.67(6) . . ?
O10 Co5 O13 98.01(6) . . ?
O12 Co5 O13 81.22(6) . . ?
O16 Co5 O13 166.07(6) . . ?
O12 Co5 O13 99.15(6) 2_666 . ?
O17 Co6 O13 106.56(6) 2_666 . ?
O17 Co6 O12 101.57(6) 2_666 . ?
O13 Co6 O12 86.16(6) . . ?
O17 Co6 O14 90.78(6) 2_666 . ?
O13 Co6 O14 95.04(6) . . ?
O12 Co6 O14 166.72(6) . . ?
O17 Co6 N4 102.75(7) 2_666 . ?
O13 Co6 N4 150.03(7) . . ?
O12 Co6 N4 81.97(7) . . ?
O14 Co6 N4 90.64(7) . . ?
C2 N1 C6 111.82(18) . . ?
C2 N1 C3 112.17(19) . . ?
C6 N1 C3 103.84(18) . . ?
C2 N1 Co1 99.33(13) . . ?
C6 N1 Co1 116.85(14) . . ?
C3 N1 Co1 113.16(14) . . ?
C10 N2 C11 111.41(18) . . ?
C10 N2 C14 113.04(19) . . ?
C11 N2 C14 103.69(18) . . ?
C10 N2 Co3 99.09(13) . 2_575 ?
C11 N2 Co3 120.04(15) . 2_575 ?
C14 N2 Co3 109.93(14) . 2_575 ?
C22 N3 C18 112.47(19) . . ?
C22 N3 C19 102.02(18) . . ?
C18 N3 C19 111.21(19) . . ?
C22 N3 Co4 116.31(14) . . ?
C18 N3 Co4 97.65(13) . . ?
C19 N3 Co4 117.63(14) . . ?
C26 N4 C27 112.88(18) . . ?
C26 N4 C30 110.96(19) . . ?
C27 N4 C30 102.52(19) . . ?
C26 N4 Co6 99.44(14) . . ?
C27 N4 Co6 112.60(14) . . ?
C30 N4 Co6 118.88(15) . . ?
C35A N5 C38 108.7(8) . . ?
C38 N5 C39 113.9(2) . . ?
C38 N5 C35 100.4(2) . . ?
C39 N5 C35 107.3(2) . . ?
C35A N5 C39A 116.9(13) . . ?
C38 N5 C39A 77.8(5) . . ?
C35A N5 Co4 129.2(9) . . ?
C38 N5 Co4 115.94(16) . . ?
C39 N5 Co4 102.40(15) . . ?
C35 N5 Co4 117.09(18) . . ?
C39A N5 Co4 95.7(5) . . ?
C45 N6 C44 111.84(17) . . ?
C45 N6 C41 112.26(17) . . ?
C44 N6 C41 101.35(17) . . ?
C45 N6 Co2 101.96(13) . . ?
C44 N6 Co2 115.32(14) . . ?
C41 N6 Co2 114.56(14) . . ?
C1 O1 Co1 116.95(13) . . ?
C1 O1 Co2 135.15(14) . . ?
Co1 O1 Co2 106.98(7) . . ?
Co3 O2 Co1 112.11(7) . . ?
Co3 O2 Co2 96.80(6) . . ?
Co1 O2 Co2 92.59(6) . . ?
Co3 O2 H2 117.0 . . ?
Co1 O2 H2 117.0 . . ?
Co2 O2 H2 117.0 . . ?
C7 O3 Co1 126.88(15) . . ?
C15 O5 Co1 137.38(16) . . ?
C15 O6 Co3 127.18(16) . . ?
C9 O7 Co3 118.16(13) . 2_575 ?
C9 O7 Co2 134.46(14) . . ?
Co3 O7 Co2 105.33(7) 2_575 . ?
C46 O8 Co2 120.67(13) . 2_575 ?
C46 O8 Co3 122.34(13) . 2_575 ?
Co2 O8 Co3 98.90(6) 2_575 2_575 ?
C46 O8 Co2 113.19(12) . . ?
Co2 O8 Co2 103.28(6) 2_575 . ?
Co3 O8 Co2 93.86(6) 2_575 . ?
C23 O9 Co4 128.76(15) . . ?
C23 O10 Co5 127.43(15) . . ?
C17 O11 Co4 115.11(13) . . ?
C17 O11 Co5 126.07(14) . . ?
Co4 O11 Co5 99.93(7) . . ?
C31 O17 Co6 124.47(15) . 2_666 ?
C40 O13 Co6 121.67(15) . . ?
C40 O13 Co4 110.31(13) . . ?
Co6 O13 Co4 105.17(7) . . ?
C40 O13 Co5 130.67(15) . . ?
Co6 O13 Co5 92.17(6) . . ?
Co4 O13 Co5 91.08(6) . . ?
C33 O14 Co6 125.50(15) . . ?
C33 O15 Co4 129.51(15) . . ?
C31 O16 Co5 126.12(14) . . ?
C25 O12 Co6 112.31(13) . . ?
C25 O12 Co5 118.41(13) . . ?
Co6 O12 Co5 94.62(6) . . ?
C25 O12 Co5 115.24(13) . 2_666 ?
Co6 O12 Co5 117.19(7) . 2_666 ?
Co5 O12 Co5 96.63(6) . 2_666 ?
C40 C39 N5 110.6(2) . . ?
C40 C39 H39A 109.5 . . ?
N5 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39A N5 111.9(9) . . ?
C40 C39A H39C 109.2 . . ?
N5 C39A H39C 109.2 . . ?
C40 C39A H39D 109.2 . . ?
N5 C39A H39D 109.2 . . ?
H39C C39A H39D 107.9 . . ?
C39A C40 O13 119.3(6) . . ?
O13 C40 C39 111.5(2) . . ?
O13 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
O13 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C39A C40 H40C 107.5 . . ?
O13 C40 H40C 107.5 . . ?
C39A C40 H40D 107.5 . . ?
O13 C40 H40D 107.5 . . ?
H40C C40 H40D 107.0 . . ?
N5 C35 C36 105.7(3) . . ?
N5 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
N5 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 104.2(3) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
N5 C35A C36A 110.0(14) . . ?
N5 C35A H35C 109.7 . . ?
C36A C35A H35C 109.7 . . ?
N5 C35A H35D 109.7 . . ?
C36A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
C37 C36A C35A 108.2(14) . . ?
C37 C36A H36C 110.1 . . ?
C35A C36A H36C 110.1 . . ?
C37 C36A H36D 110.1 . . ?
C35A C36A H36D 110.1 . . ?
H36C C36A H36D 108.4 . . ?

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
O1 C1 C2 N1 51.5(3) . . . . ?
N1 C3 C4 C5 -7.3(3) . . . . ?
C3 C4 C5 C6 -19.2(3) . . . . ?
C4 C5 C6 N1 39.1(2) . . . . ?
O7 C9 C10 N2 47.4(3) . . . . ?
N2 C11 C12 C13 36.9(2) . . . . ?
C11 C12 C13 C14 -15.0(3) . . . . ?
C12 C13 C14 N2 -12.0(3) . . . . ?
O11 C17 C18 N3 59.7(3) . . . . ?
N3 C19 C20 C21 21.8(3) . . . . ?
C19 C20 C21 C22 6.1(3) . . . . ?
C20 C21 C22 N3 -32.0(3) . . . . ?
O12 C25 C26 N4 -48.5(3) . . . . ?
N4 C27 C28 C29 28.4(3) . . . . ?
C27 C28 C29 C30 -3.3(3) . . . . ?
C28 C29 C30 N4 -22.9(3) . . . . ?
C36A C37 C38 N5 -2.6(11) . . . . ?
C36 C37 C38 N5 -24.6(4) . . . . ?
N6 C41 C42 C43 -30.9(2) . . . . ?
C41 C42 C43 C44 4.0(2) . . . . ?
C42 C43 C44 N6 24.4(2) . . . . ?
N6 C45 C46 O8 42.3(2) . . . . ?
C1 C2 N1 C6 -171.67(18) . . . . ?
C1 C2 N1 C3 72.1(2) . . . . ?
C1 C2 N1 Co1 -47.69(19) . . . . ?
C5 C6 N1 C2 -165.50(19) . . . . ?
C5 C6 N1 C3 -44.4(2) . . . . ?
C5 C6 N1 Co1 81.01(19) . . . . ?
C4 C3 N1 C2 152.88(19) . . . . ?
C4 C3 N1 C6 32.0(2) . . . . ?
C4 C3 N1 Co1 -95.73(19) . . . . ?
C9 C10 N2 C11 -174.9(2) . . . . ?
C9 C10 N2 C14 68.8(2) . . . . ?
C9 C10 N2 Co3 -47.5(2) . . . 2_575 ?
C12 C11 N2 C10 -167.1(2) . . . . ?
C12 C11 N2 C14 -45.3(2) . . . . ?
C12 C11 N2 Co3 77.8(2) . . . 2_575 ?
C13 C14 N2 C10 156.37(19) . . . . ?
C13 C14 N2 C11 35.6(2) . . . . ?
C13 C14 N2 Co3 -93.95(18) . . . 2_575 ?
C21 C22 N3 C18 165.41(19) . . . . ?
C21 C22 N3 C19 46.2(2) . . . . ?
C21 C22 N3 Co4 -83.2(2) . . . . ?
C17 C18 N3 C22 77.8(2) . . . . ?
C17 C18 N3 C19 -168.5(2) . . . . ?
C17 C18 N3 Co4 -44.8(2) . . . . ?
C20 C19 N3 C22 -42.0(2) . . . . ?
C20 C19 N3 C18 -162.1(2) . . . . ?
C20 C19 N3 Co4 86.6(2) . . . . ?
C25 C26 N4 C27 -67.9(2) . . . . ?
C25 C26 N4 C30 177.6(2) . . . . ?
C25 C26 N4 Co6 51.60(19) . . . . ?
C28 C27 N4 C26 -162.3(2) . . . . ?
C28 C27 N4 C30 -42.9(2) . . . . ?
C28 C27 N4 Co6 86.1(2) . . . . ?
C29 C30 N4 C26 161.9(2) . . . . ?
C29 C30 N4 C27 41.2(2) . . . . ?
C29 C30 N4 Co6 -83.7(2) . . . . ?
C37 C38 N5 C35A 12.6(13) . . . . ?
C37 C38 N5 C39 -74.0(3) . . . . ?
C37 C38 N5 C35 40.4(3) . . . . ?
C37 C38 N5 C39A -102.0(5) . . . . ?
C37 C38 N5 Co4 167.51(19) . . . . ?
C46 C45 N6 C44 178.06(18) . . . . ?
C46 C45 N6 C41 64.9(2) . . . . ?
C46 C45 N6 Co2 -58.16(19) . . . . ?
C43 C44 N6 C45 -163.66(18) . . . . ?
C43 C44 N6 C41 -43.9(2) . . . . ?
C43 C44 N6 Co2 80.45(19) . . . . ?
C42 C41 N6 C45 165.89(17) . . . . ?
C42 C41 N6 C44 46.4(2) . . . . ?
C42 C41 N6 Co2 -78.44(18) . . . . ?
C2 C1 O1 Co1 -24.8(2) . . . . ?
C2 C1 O1 Co2 168.00(15) . . . . ?
O4 C7 O3 Co1 -4.0(4) . . . . ?
C8 C7 O3 Co1 175.67(17) . . . . ?
O6 C15 O5 Co1 10.0(4) . . . . ?
C16 C15 O5 Co1 -169.87(18) . . . . ?
O5 C15 O6 Co3 -2.8(4) . . . . ?
C16 C15 O6 Co3 177.09(16) . . . . ?
C10 C9 O7 Co3 -18.2(3) . . . 2_575 ?
C10 C9 O7 Co2 142.74(17) . . . . ?
C45 C46 O8 Co2 118.85(16) . . . 2_575 ?
C45 C46 O8 Co3 -115.12(17) . . . 2_575 ?
C45 C46 O8 Co2 -4.2(2) . . . . ?
O10 C23 O9 Co4 -14.0(3) . . . . ?
C24 C23 O9 Co4 165.97(15) . . . . ?
O9 C23 O10 Co5 11.6(3) . . . . ?
C24 C23 O10 Co5 -168.31(15) . . . . ?
C18 C17 O11 Co4 -38.8(2) . . . . ?
C18 C17 O11 Co5 -164.05(15) . . . . ?
O16 C31 O17 Co6 1.4(3) . . . 2_666 ?
C32 C31 O17 Co6 -177.27(16) . . . 2_666 ?
O15 C33 O14 Co6 -18.1(3) . . . . ?
C34 C33 O14 Co6 159.95(16) . . . . ?
O14 C33 O15 Co4 -24.2(3) . . . . ?
C34 C33 O15 Co4 157.75(16) . . . . ?
O17 C31 O16 Co5 57.1(3) . . . . ?
C32 C31 O16 Co5 -124.3(2) . . . . ?
C26 C25 O12 Co6 15.9(2) . . . . ?
C26 C25 O12 Co5 -92.87(19) . . . . ?
C26 C25 O12 Co5 153.55(15) . . . 2_666 ?
C38 N5 C39 C40 -85.5(3) . . . . ?
C35 N5 C39 C40 164.3(2) . . . . ?
Co4 N5 C39 C40 40.5(2) . . . . ?
C35A N5 C39A C40 91.0(13) . . . . ?
C38 N5 C39A C40 -164.0(10) . . . . ?
Co4 N5 C39A C40 -48.7(9) . . . . ?
N5 C39A C40 O13 46.5(11) . . . . ?
Co6 O13 C40 C39A -137.6(7) . . . . ?
Co4 O13 C40 C39A -13.8(8) . . . . ?
Co5 O13 C40 C39A 96.4(8) . . . . ?
Co6 O13 C40 C39 -82.3(2) . . . . ?
Co4 O13 C40 C39 41.5(2) . . . . ?
Co5 O13 C40 C39 151.66(17) . . . . ?
N5 C39 C40 O13 -58.0(3) . . . . ?
C38 N5 C35 C36 -41.1(3) . . . . ?
C39 N5 C35 C36 78.2(3) . . . . ?
Co4 N5 C35 C36 -167.4(2) . . . . ?
N5 C35 C36 C37 26.3(4) . . . . ?
C38 C37 C36 C35 -1.8(4) . . . . ?
C38 N5 C35A C36A -16.3(18) . . . . ?
C39A N5 C35A C36A 69.2(18) . . . . ?
Co4 N5 C35A C36A -166.9(9) . . . . ?
C38 C37 C36A C35A -6.1(15) . . . . ?
N5 C35A C36A C37 15(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O4 1.00 2.02 2.735(2) 126.8 . yes

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.078

