# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2162599'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H32 Co2 N2 O8)'
_chemical_formula_sum            'C26 H16 Co N O4'
_chemical_formula_weight         465.33
_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.2075(16)
_cell_length_b                   15.2075(16)
_cell_length_c                   18.172(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4202.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.532
_cell_measurement_theta_min      2.356
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2008'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16225
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.979
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1995
_reflns_number_total             2141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015a)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.009
_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)+(0.1336P)²+1.5127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3B \\sim C2-C3A
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C5-C4A \\sim C5-C4B
 with sigma of 0.02
 N1-C6A \\sim N1-C6B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C7A-C8 \\sim C7B-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C6A) = Uanis(C6B)
Uanis(C7A) = Uanis(C7B)
4. Others
 Fixed Sof: C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C3B(0.5) H3B(0.5)
 C4B(0.5) H4B(0.5) C6B(0.25) H6B(0.25) C7B(0.25) H7B(0.25) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) C6A(0.25) H6A(0.25) C7A(0.25) H7A(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B), C3A(H3A),
 C4A(H4A), C6A(H6A), C7A(H7A)
;
_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
Co1 Co 0.500000 0.500000 0.42644(2) 0.0301(2) Uani 1 4 d S T P B .
O1 O 0.49998(16) 0.63175(11) 0.43929(10) 0.0622(6) Uani 1 1 d . . . . .
N1 N 0.500000 0.500000 0.3144(2) 0.0384(7) Uani 1 4 d DS T P . .
C1 C 0.50005(19) 0.66935(18) 0.500000 0.0422(6) Uani 1 2 d S T P A .
C2 C 0.5000(2) 0.76805(18) 0.500000 0.0464(7) Uani 1 2 d DS T P . .
C5 C 0.4999(2) 0.95153(19) 0.500000 0.0511(8) Uani 1 2 d DS T P . .
C8 C 0.500000 0.500000 0.1593(2) 0.0492(10) Uani 1 4 d DS T P . .
C9 C 0.500000 0.500000 0.0754(2) 0.0524(12) Uani 1 4 d S T P . .
C10 C 0.5000(3) 0.4203(3) 0.0394(3) 0.0539(11) Uani 0.5 1 d . . . . .
C11 C 0.4997(6) 0.3382(4) 0.0760(3) 0.076(2) Uani 0.5 1 d . . . . .
H11 H 0.499557 0.336862 0.127128 0.091 Uiso 0.5 1 calc R . . . .
C12 C 0.4996(6) 0.2621(4) 0.0384(4) 0.097(3) Uani 0.5 1 d . . . . .
H12 H 0.499548 0.209037 0.063802 0.116 Uiso 0.5 1 calc R . . B .
C3B C 0.4793(5) 0.8138(5) 0.5635(5) 0.0576(19) Uani 0.5 1 d D . . A -2
H3B H 0.465019 0.783173 0.606184 0.069 Uiso 0.5 1 calc R . . A -2
C4B C 0.4796(5) 0.9047(5) 0.5638(4) 0.0563(18) Uani 0.5 1 d D . . A -2
H4B H 0.466071 0.934824 0.606857 0.068 Uiso 0.5 1 calc R . . A -2
C6B C 0.4302(6) 0.4738(10) 0.2758(5) 0.0464(15) Uani 0.25 1 d D . . B -2
H6B H 0.380505 0.455562 0.301355 0.056 Uiso 0.25 1 calc R . . B -2
C7B C 0.4279(7) 0.4725(11) 0.2004(5) 0.0550(18) Uani 0.25 1 d D . . B -2
H7B H 0.377581 0.452935 0.176462 0.066 Uiso 0.25 1 calc R . . B -2
C3A C 0.5209(5) 0.8138(5) 0.5632(5) 0.0576(19) Uani 0.5 1 d D . . A -1
H3A H 0.535218 0.783489 0.606038 0.069 Uiso 0.5 1 calc R . . A -1
C4A C 0.5204(5) 0.9044(5) 0.5629(4) 0.0563(18) Uani 0.5 1 d D . . A -1
H4A H 0.534158 0.934635 0.605943 0.068 Uiso 0.5 1 calc R . . A -1
C6A C 0.4735(10) 0.4314(6) 0.2755(5) 0.0464(15) Uani 0.25 1 d D . . B -1
H6A H 0.453876 0.382295 0.301241 0.056 Uiso 0.25 1 calc R . . B -1
C7A C 0.4728(11) 0.4272(7) 0.2000(5) 0.0550(18) Uani 0.25 1 d D . . B -1
H7A H 0.454370 0.376248 0.176265 0.066 Uiso 0.25 1 calc R . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.6736(10) 9_666 ?
Co1 O1 2.0172(17) 4_565 ?
Co1 O1 2.0171(17) . ?
Co1 O1 2.0172(17) 3_655 ?
Co1 O1 2.0172(17) 2_665 ?
Co1 N1 2.036(4) . ?
O1 C1 1.243(2) . ?
N1 C6B 1.332(8) . ?
N1 C6A 1.323(8) . ?
C1 C2 1.501(4) . ?
C2 C3B 1.384(8) . ?
C2 C3A 1.380(8) . ?
C5 C5 1.474(6) 9_676 ?
C5 C4B 1.396(8) . ?
C5 C4A 1.385(8) . ?
C8 C9 1.525(6) . ?
C8 C7B 1.390(9) . ?
C8 C7A 1.394(9) . ?
C9 C10 1.378(5) 4_565 ?
C9 C10 1.378(5) . ?
C9 C10 1.378(5) 3_655 ?
C9 C10 1.378(5) 2_665 ?
C10 C10 1.432(10) 10 ?
C10 C10 1.715(7) 3_655 ?
C10 C10 1.715(7) 4_565 ?
C10 C11 1.414(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.343(9) . ?
C12 C12 1.396(14) 10 ?
C12 H12 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.382(9) . ?
C4B H4B 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C7B 1.370(12) . ?
C7B H7B 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.378(9) . ?
C4A H4A 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.373(12) . ?
C7A H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co1 83.35(5) 2_665 9_666 ?
O1 Co1 Co1 83.35(5) 3_655 9_666 ?
O1 Co1 Co1 83.35(5) 4_565 9_666 ?
O1 Co1 Co1 83.35(5) . 9_666 ?
O1 Co1 O1 89.233(12) . 3_655 ?
O1 Co1 O1 89.230(12) . 4_565 ?
O1 Co1 O1 166.70(10) 4_565 3_655 ?
O1 Co1 O1 166.70(10) . 2_665 ?
O1 Co1 O1 89.231(12) 4_565 2_665 ?
O1 Co1 O1 89.231(12) 3_655 2_665 ?
O1 Co1 N1 96.65(5) 2_665 . ?
O1 Co1 N1 96.65(5) 4_565 . ?
O1 Co1 N1 96.65(5) . . ?
O1 Co1 N1 96.65(5) 3_655 . ?
N1 Co1 Co1 180.0 . 9_666 ?
C1 O1 Co1 124.05(16) . . ?
C6B N1 Co1 121.8(4) . . ?
C6A N1 Co1 122.3(4) . . ?
O1 C1 O1 125.2(3) 10_556 . ?
O1 C1 C2 117.40(14) 10_556 . ?
O1 C1 C2 117.40(14) . . ?
C3B C2 C1 120.2(4) . . ?
C3A C2 C1 120.3(4) . . ?
C4A C5 C5 121.1(4) . 9_676 ?
C7B C8 C9 122.5(4) . . ?
C7A C8 C9 122.0(4) . . ?
C10 C9 C8 118.4(3) 3_655 . ?
C10 C9 C8 118.4(3) 4_565 . ?
C10 C9 C8 118.4(3) 2_665 . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C10 123.3(5) 2_665 . ?
C10 C9 C10 77.0(2) 4_565 . ?
C10 C9 C10 77.0(2) 3_655 . ?
C10 C9 C10 77.0(2) 4_565 2_665 ?
C10 C9 C10 123.3(5) 4_565 3_655 ?
C10 C9 C10 77.0(2) 3_655 2_665 ?
C9 C10 C10 51.52(11) . 3_655 ?
C9 C10 C10 51.52(11) . 4_565 ?
C9 C10 C10 118.4(3) . 10 ?
C9 C10 C11 123.6(5) . . ?
C10 C10 C10 89.998(1) 3_655 4_565 ?
C10 C10 C10 90.001(1) 10 3_655 ?
C10 C10 C10 90.0 10 4_565 ?
C11 C10 C10 118.0(3) . 10 ?
C11 C10 C10 128.5(5) . 4_565 ?
C11 C10 C10 128.8(5) . 3_655 ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C12 120.5(4) . 10 ?
C11 C12 H12 119.7 . . ?
C12 C12 H12 119.7 10 . ?
C2 C3B H3B 119.8 . . ?
C4B C3B C2 120.3(7) . . ?
C4B C3B H3B 119.8 . . ?
C5 C4B H4B 119.7 . . ?
C3B C4B C5 120.5(7) . . ?
C3B C4B H4B 119.7 . . ?
N1 C6B H6B 118.3 . . ?
N1 C6B C7B 123.4(8) . . ?
C7B C6B H6B 118.3 . . ?
C8 C7B H7B 119.6 . . ?
C6B C7B C8 120.8(8) . . ?
C6B C7B H7B 119.6 . . ?
C2 C3A H3A 120.0 . . ?
C4A C3A C2 120.0(7) . . ?
C4A C3A H3A 120.0 . . ?
C5 C4A H4A 119.3 . . ?
C3A C4A C5 121.4(7) . . ?
C3A C4A H4A 119.3 . . ?
N1 C6A H6A 117.5 . . ?
N1 C6A C7A 124.9(8) . . ?
C7A C6A H6A 117.5 . . ?
C8 C7A H7A 120.3 . . ?
C6A C7A C8 119.4(8) . . ?
C6A C7A H7A 120.3 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2192723'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Cd Cl2 N2 O2'
_chemical_formula_sum            'C24 H20 Cd Cl2 N2 O2'
_chemical_formula_weight         551.72
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.403(3)
_cell_length_b                   8.610(2)
_cell_length_c                   9.713(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.518(6)
_cell_angle_gamma                90
_cell_volume                     1111.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    296.96
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.770
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_temperature      296.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1936
_reflns_number_total             2607
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.038
_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)+(0.0323P)²+0.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12)
;
_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
Cd1 Cd 0.000000 1.000000 0.500000 0.02647(10) Uani 1 2 d S . P . .
Cl1 Cl 0.01210(7) 0.98666(10) 0.76881(8) 0.0414(2) Uani 1 1 d . . . . .
O1 O -0.0774(2) 0.7458(3) 0.4844(3) 0.0401(6) Uani 1 1 d . . . . .
H1A H -0.069(3) 0.702(5) 0.557(4) 0.060 Uiso 1 1 d . U . . .
H1B H -0.059(3) 0.697(5) 0.420(4) 0.060 Uiso 1 1 d . U . . .
N1 N 0.15599(18) 0.8845(3) 0.5139(3) 0.0289(6) Uani 1 1 d . . . . .
C1 C 0.1673(2) 0.7489(4) 0.5800(4) 0.0353(8) Uani 1 1 d . . . . .
H1 H 0.116743 0.715623 0.630176 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2508(2) 0.6556(4) 0.5772(3) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.254806 0.560151 0.622285 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3284(2) 0.7046(3) 0.5071(3) 0.0241(6) Uani 1 1 d . . . . .
C4 C 0.3182(2) 0.8492(4) 0.4433(3) 0.0337(7) Uani 1 1 d . . . . .
H4 H 0.369536 0.888926 0.397779 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2309(2) 0.9333(4) 0.4481(3) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.224387 1.028780 0.403024 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4181(2) 0.6025(3) 0.5009(3) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.4081(2) 0.4727(3) 0.4129(3) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.3174(2) 0.4400(4) 0.3227(3) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.262531 0.506091 0.322249 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3101(2) 0.3139(4) 0.2376(4) 0.0400(8) Uani 1 1 d . . . . .
H9 H 0.250515 0.294222 0.179716 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5080(2) 0.6316(3) 0.5874(3) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.5196(2) 0.7621(4) 0.6794(3) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.466241 0.830633 0.681876 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6069(3) 0.7870(4) 0.7627(4) 0.0414(8) Uani 1 1 d . . . . .
H12 H 0.612562 0.872556 0.821677 0.050 Uiso 1 1 calc R U . . .


_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
Cd1 Cl1 2.5974(9) 3_576 ?
Cd1 Cl1 2.5973(10) . ?
Cd1 O1 2.418(3) 3_576 ?
Cd1 O1 2.418(3) . ?
Cd1 N1 2.303(2) 3_576 ?
Cd1 N1 2.303(2) . ?
O1 H1A 0.80(4) . ?
O1 H1B 0.82(4) . ?
N1 C1 1.331(4) . ?
N1 C5 1.328(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 C4 1.390(4) . ?
C3 C6 1.496(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(4) . ?
C6 C10 1.399(4) . ?
C7 C8 1.430(4) . ?
C7 C10 1.440(4) 3_666 ?
C8 H8 0.9300 . ?
C8 C9 1.360(4) . ?
C9 H9 0.9300 . ?
C9 C12 1.411(5) 3_666 ?
C10 C11 1.431(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(5) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 . 3_576 ?
O1 Cd1 Cl1 89.60(7) 3_576 3_576 ?
O1 Cd1 Cl1 90.40(7) 3_576 . ?
O1 Cd1 Cl1 89.60(7) . . ?
O1 Cd1 Cl1 90.40(7) . 3_576 ?
O1 Cd1 O1 180.0 3_576 . ?
N1 Cd1 Cl1 90.86(7) 3_576 . ?
N1 Cd1 Cl1 89.14(7) 3_576 3_576 ?
N1 Cd1 Cl1 89.14(7) . . ?
N1 Cd1 Cl1 90.86(7) . 3_576 ?
N1 Cd1 O1 90.50(9) 3_576 . ?
N1 Cd1 O1 89.50(9) . . ?
N1 Cd1 O1 90.50(9) . 3_576 ?
N1 Cd1 O1 89.50(9) 3_576 3_576 ?
N1 Cd1 N1 180.0 . 3_576 ?
Cd1 O1 H1A 111(3) . . ?
Cd1 O1 H1B 110(3) . . ?
H1A O1 H1B 115(4) . . ?
C1 N1 Cd1 116.9(2) . . ?
C5 N1 Cd1 125.0(2) . . ?
C5 N1 C1 117.7(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.2(3) . . ?
C2 C3 C6 120.1(3) . . ?
C4 C3 C6 122.8(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 118.7(2) . . ?
C10 C6 C3 120.3(2) . . ?
C10 C6 C7 121.0(2) . . ?
C6 C7 C8 122.4(3) . . ?
C6 C7 C10 119.1(2) . 3_666 ?
C8 C7 C10 118.5(3) . 3_666 ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C12 119.9(3) . 3_666 ?
C12 C9 H9 120.1 3_666 . ?
C6 C10 C7 119.9(2) . 3_666 ?
C6 C10 C11 122.0(3) . . ?
C11 C10 C7 118.0(3) . 3_666 ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C9 C12 H12 119.3 3_666 . ?
C11 C12 C9 121.5(3) . 3_666 ?
C11 C12 H12 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 169.5(3) . . . . ?
Cd1 N1 C5 C4 -170.6(3) . . . . ?
N1 C1 C2 C3 2.1(5) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C3 C6 -178.6(3) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C2 C3 C6 C7 74.6(4) . . . . ?
C2 C3 C6 C10 -101.7(4) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
C3 C6 C7 C8 4.0(4) . . . . ?
C3 C6 C7 C10 -176.2(2) . . . 3_666 ?
C3 C6 C10 C7 176.1(2) . . . 3_666 ?
C3 C6 C10 C11 -2.9(4) . . . . ?
C4 C3 C6 C7 -104.6(3) . . . . ?
C4 C3 C6 C10 79.0(4) . . . . ?
C5 N1 C1 C2 -3.0(5) . . . . ?
C6 C3 C4 C5 176.9(3) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C6 C10 C11 C12 179.5(3) . . . . ?
C7 C6 C10 C7 -0.1(5) . . . 3_666 ?
C7 C6 C10 C11 -179.1(3) . . . . ?
C7 C8 C9 C12 -0.1(5) . . . 3_666 ?
C7 C10 C11 C12 0.4(5) 3_666 . . . ?
C10 C6 C7 C8 -179.7(3) . . . . ?
C10 C6 C7 C10 0.1(5) . . . 3_666 ?
C10 C7 C8 C9 -0.3(5) 3_666 . . . ?
C10 C11 C12 C9 0.1(5) . . . 3_666 ?

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2192722'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong Lu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cd Cl2 N4, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H46 Cd Cl2 N6 O2'
_chemical_formula_weight         994.27
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9005(4)
_cell_length_b                   9.9194(5)
_cell_length_c                   13.0498(5)
_cell_angle_alpha                91.211(2)
_cell_angle_beta                 90.211(2)
_cell_angle_gamma                95.194(2)
_cell_volume                     1147.13(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1028 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.9564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4935
_reflns_number_total             5242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.053
_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)+(0.0242P)²+0.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Cd1 Cd 0.500000 1.000000 0.500000 0.02117(6) Uani 1 2 d S . P . .
Cl1 Cl 0.27143(5) 0.85833(4) 0.57036(3) 0.02866(10) Uani 1 1 d . . . . .
N1 N 0.32881(16) 1.09193(15) 0.37564(11) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.51477(16) 0.84266(14) 0.35724(10) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.6201(2) 0.86057(19) 0.28424(13) 0.0302(4) Uani 1 1 d . . . . .
H1 H 0.698509 0.931351 0.293694 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6200(2) 0.78084(19) 0.19575(13) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.696208 0.797856 0.145727 0.036 Uiso 1 1 calc R U . . .
C3 C 0.50738(19) 0.67586(17) 0.18088(12) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.3975(2) 0.65752(19) 0.25565(13) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.317630 0.587679 0.247960 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4055(2) 0.74223(18) 0.34171(13) 0.0298(4) Uani 1 1 d . . . . .
H5 H 0.329518 0.728352 0.392310 0.036 Uiso 1 1 calc R U . . .
C6 C 0.50373(18) 0.58569(17) 0.08772(12) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.57006(18) 0.46259(17) 0.09150(12) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.6479(2) 0.42238(19) 0.18060(13) 0.0307(4) Uani 1 1 d . . . . .
H8 H 0.652351 0.478992 0.240362 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7156(2) 0.3048(2) 0.18132(14) 0.0348(4) Uani 1 1 d . . . . .
H9 H 0.768694 0.281491 0.240720 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7074(2) 0.2170(2) 0.09429(15) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.752273 0.133809 0.096441 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6359(2) 0.25080(18) 0.00754(13) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.632122 0.190987 -0.050423 0.035 Uiso 1 1 calc R U . . .
C12 C 0.56599(18) 0.37506(17) 0.00204(12) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.39356(19) 1.11710(19) 0.28424(13) 0.0296(4) Uani 1 1 d . . . . .
H13 H 0.497944 1.147133 0.282892 0.036 Uiso 1 1 calc R U . . .
C14 C 0.31589(19) 1.10150(19) 0.19195(13) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.367231 1.118486 0.129198 0.034 Uiso 1 1 calc R U . . .
C15 C 0.16190(18) 1.06070(17) 0.19183(12) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.09284(19) 1.04507(19) 0.28717(13) 0.0276(4) Uani 1 1 d . . . . .
H16 H -0.013283 1.024640 0.291381 0.033 Uiso 1 1 calc R U . . .
C17 C 0.17957(19) 1.05944(18) 0.37548(13) 0.0280(4) Uani 1 1 d . . . . .
H17 H 0.130630 1.045521 0.439458 0.034 Uiso 1 1 calc R U . . .
C18 C 0.07725(17) 1.03016(17) 0.09405(12) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.01659(17) 0.89682(17) 0.07202(12) 0.0230(3) Uani 1 1 d . . . . .
C20 C -0.06205(17) 0.86569(17) -0.02348(12) 0.0229(3) Uani 1 1 d . . . . .
C21 C -0.11794(18) 0.72779(17) -0.04557(13) 0.0263(3) Uani 1 1 d . . . . .
H21 H -0.168547 0.705597 -0.108736 0.032 Uiso 1 1 calc R U . . .
C22 C -0.09969(19) 0.62824(18) 0.02245(14) 0.0288(4) Uani 1 1 d . . . . .
H22 H -0.139793 0.538068 0.006915 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0215(2) 0.65780(19) 0.11608(14) 0.0312(4) Uani 1 1 d . . . . .
H23 H -0.008691 0.587392 0.162675 0.037 Uiso 1 1 calc R U . . .
C24 C 0.03524(19) 0.78687(18) 0.13951(13) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.088673 0.804739 0.202193 0.033 Uiso 1 1 calc R U . . .
O1 O 0.1207(2) 0.4371(2) 0.31783(16) 0.0749(6) Uani 1 1 d . . . . .
N3 N 0.1491(2) 0.37282(18) 0.48270(15) 0.0446(4) Uani 1 1 d . . . . .
C25 C 0.3054(3) 0.4290(3) 0.4915(3) 0.0736(9) Uani 1 1 d . . . . .
H25A H 0.344836 0.450761 0.423238 0.110 Uiso 1 1 calc R U . . .
H25B H 0.365583 0.362651 0.522787 0.110 Uiso 1 1 calc R U . . .
H25C H 0.311167 0.511586 0.534505 0.110 Uiso 1 1 calc R U . . .
C26 C 0.0820(3) 0.3028(3) 0.57014(19) 0.0577(6) Uani 1 1 d . . . . .
H26A H -0.021597 0.267261 0.553129 0.087 Uiso 1 1 calc R U . . .
H26B H 0.081049 0.366112 0.628782 0.087 Uiso 1 1 calc R U . . .
H26C H 0.141250 0.227850 0.587587 0.087 Uiso 1 1 calc R U . . .
C27 C 0.0731(3) 0.3818(2) 0.39530(19) 0.0494(6) Uani 1 1 d . . . . .
H27 H -0.027691 0.341114 0.393115 0.059 Uiso 1 1 calc R U . . .


_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
Cd1 Cl1 2.5509(4) . ?
Cd1 Cl1 2.5509(4) 2_676 ?
Cd1 N1 2.4663(14) 2_676 ?
Cd1 N1 2.4663(14) . ?
Cd1 N2 2.4167(14) . ?
Cd1 N2 2.4167(14) 2_676 ?
N1 C13 1.345(2) . ?
N1 C17 1.338(2) . ?
N2 C1 1.342(2) . ?
N2 C5 1.339(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 C4 1.387(2) . ?
C3 C6 1.493(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(2) . ?
C6 C12 1.402(2) 2_665 ?
C7 C8 1.433(2) . ?
C7 C12 1.439(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.433(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 C16 1.395(2) . ?
C15 C18 1.491(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(2) . ?
C18 C20 1.414(2) 2_575 ?
C19 C20 1.441(2) . ?
C19 C24 1.437(2) . ?
C20 C21 1.435(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(3) . ?
C24 H24 0.9500 . ?
O1 C27 1.219(3) . ?
N3 C25 1.455(3) . ?
N3 C26 1.450(3) . ?
N3 C27 1.332(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?

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
Cl1 Cd1 Cl1 180.0 2_676 . ?
N1 Cd1 Cl1 92.09(4) 2_676 . ?
N1 Cd1 Cl1 92.09(4) . 2_676 ?
N1 Cd1 Cl1 87.91(4) 2_676 2_676 ?
N1 Cd1 Cl1 87.91(4) . . ?
N1 Cd1 N1 180.0 . 2_676 ?
N2 Cd1 Cl1 90.88(3) 2_676 2_676 ?
N2 Cd1 Cl1 89.12(3) 2_676 . ?
N2 Cd1 Cl1 89.12(3) . 2_676 ?
N2 Cd1 Cl1 90.88(3) . . ?
N2 Cd1 N1 101.09(5) 2_676 . ?
N2 Cd1 N1 78.91(5) 2_676 2_676 ?
N2 Cd1 N1 78.91(5) . . ?
N2 Cd1 N1 101.09(5) . 2_676 ?
N2 Cd1 N2 180.00(7) . 2_676 ?
C13 N1 Cd1 113.09(11) . . ?
C17 N1 Cd1 122.63(11) . . ?
C17 N1 C13 116.77(14) . . ?
C1 N2 Cd1 122.31(11) . . ?
C5 N2 Cd1 120.16(11) . . ?
C5 N2 C1 117.05(14) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.19(16) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.39(15) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 121.44(14) . . ?
C4 C3 C2 117.70(15) . . ?
C4 C3 C6 120.86(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.25(16) . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 123.41(16) . . ?
N2 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 119.40(14) . . ?
C12 C6 C3 119.53(15) 2_665 . ?
C12 C6 C7 121.07(15) 2_665 . ?
C6 C7 C8 122.40(15) . . ?
C6 C7 C12 119.55(15) . . ?
C8 C7 C12 118.01(16) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.35(17) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.46(17) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.54(17) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.13(17) . . ?
C12 C11 H11 119.4 . . ?
C6 C12 C7 119.38(15) 2_665 . ?
C6 C12 C11 122.15(15) 2_665 . ?
C11 C12 C7 118.46(15) . . ?
N1 C13 H13 118.3 . . ?
N1 C13 C14 123.39(16) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.52(15) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 116.86(15) . . ?
C14 C15 C18 121.15(15) . . ?
C16 C15 C18 121.95(15) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.69(16) . . ?
C17 C16 H16 120.2 . . ?
N1 C17 C16 123.48(15) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C19 C18 C15 119.38(14) . . ?
C19 C18 C20 120.73(15) . 2_575 ?
C20 C18 C15 119.87(15) 2_575 . ?
C18 C19 C20 119.76(14) . . ?
C18 C19 C24 122.52(15) . . ?
C24 C19 C20 117.66(15) . . ?
C18 C20 C19 119.50(15) 2_575 . ?
C18 C20 C21 121.91(15) 2_575 . ?
C21 C20 C19 118.54(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.15(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.65(17) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.17(16) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.81(16) . . ?
C23 C24 H24 119.1 . . ?
C26 N3 C25 117.9(2) . . ?
C27 N3 C25 120.4(2) . . ?
C27 N3 C26 121.71(19) . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 N3 126.2(2) . . ?
O1 C27 H27 116.9 . . ?
N3 C27 H27 116.9 . . ?

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
Cd1 N1 C13 C14 145.87(16) . . . . ?
Cd1 N1 C17 C16 -144.62(15) . . . . ?
Cd1 N2 C1 C2 -172.15(14) . . . . ?
Cd1 N2 C5 C4 172.64(15) . . . . ?
N1 C13 C14 C15 1.5(3) . . . . ?
N2 C1 C2 C3 -0.7(3) . . . . ?
C1 N2 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C6 -178.97(17) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C6 C7 94.4(2) . . . . ?
C2 C3 C6 C12 -85.7(2) . . . 2_665 ?
C3 C4 C5 N2 0.1(3) . . . . ?
C3 C6 C7 C8 -2.9(2) . . . . ?
C3 C6 C7 C12 179.64(14) . . . . ?
C4 C3 C6 C7 -85.7(2) . . . . ?
C4 C3 C6 C12 94.2(2) . . . 2_665 ?
C5 N2 C1 C2 -0.1(3) . . . . ?
C6 C3 C4 C5 179.26(17) . . . . ?
C6 C7 C8 C9 -177.79(17) . . . . ?
C6 C7 C12 C6 0.2(3) . . . 2_665 ?
C6 C7 C12 C11 179.33(15) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C7 C12 C6 -177.31(15) . . . 2_665 ?
C8 C7 C12 C11 1.8(2) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C6 177.67(16) . . . 2_665 ?
C10 C11 C12 C7 -1.4(2) . . . . ?
C12 C6 C7 C8 177.19(15) 2_665 . . . ?
C12 C6 C7 C12 -0.2(3) 2_665 . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C13 N1 C17 C16 3.0(3) . . . . ?
C13 C14 C15 C16 3.5(3) . . . . ?
C13 C14 C15 C18 -174.16(17) . . . . ?
C14 C15 C16 C17 -5.1(3) . . . . ?
C14 C15 C18 C19 113.84(19) . . . . ?
C14 C15 C18 C20 -64.6(2) . . . 2_575 ?
C15 C16 C17 N1 2.0(3) . . . . ?
C15 C18 C19 C20 -178.41(14) . . . . ?
C15 C18 C19 C24 -1.2(2) . . . . ?
C16 C15 C18 C19 -63.7(2) . . . . ?
C16 C15 C18 C20 117.91(18) . . . 2_575 ?
C17 N1 C13 C14 -4.8(3) . . . . ?
C18 C15 C16 C17 172.49(16) . . . . ?
C18 C19 C20 C18 0.0(3) . . . 2_575 ?
C18 C19 C20 C21 177.73(14) . . . . ?
C18 C19 C24 C23 -178.62(16) . . . . ?
C18 C20 C21 C22 178.68(15) 2_575 . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C20 C18 C19 C20 0.0(3) 2_575 . . . ?
C20 C18 C19 C24 177.17(15) 2_575 . . . ?
C20 C19 C24 C23 -1.4(2) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C24 C19 C20 C18 -177.30(14) . . . 2_575 ?
C24 C19 C20 C21 0.4(2) . . . . ?
C25 N3 C27 O1 -1.7(4) . . . . ?
C26 N3 C27 O1 -179.2(3) . . . . ?

_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2162600'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2023-05-15 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         'C80 H44 Co2 N2 O8 [+ solvent]'
_chemical_formula_sum            'C80 H44 Co2 N2 O8 [+ solvent]'
_chemical_formula_weight         1283.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   17.807(3)
_cell_length_b                   19.530(3)
_cell_length_c                   19.611(4)
_cell_angle_alpha                95.973(5)
_cell_angle_beta                 114.759(4)
_cell_angle_gamma                90.714(4)
_cell_volume                     6147.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.693
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49862
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             27742
_reflns_number_gt                14014
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.025P)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         27742
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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 0.61074(12) 0.76745(10) 0.72836(10) 0.0460(5) Uani 1 1 d . . . . .
H1 H 0.634002 0.808992 0.724595 0.055 Uiso 1 1 calc R U . . .
C2 C 0.54144(12) 0.76728(10) 0.74325(11) 0.0505(6) Uani 1 1 d . . . . .
H2 H 0.517937 0.808724 0.748075 0.061 Uiso 1 1 calc R U . . .
C3 C 0.50720(12) 0.70828(11) 0.75094(11) 0.0435(5) Uani 1 1 d . . . . .
C4 C 0.53946(11) 0.64443(10) 0.73880(11) 0.0461(5) Uani 1 1 d . . . . .
H4 H 0.514653 0.603180 0.741362 0.055 Uiso 1 1 calc R U . . .
C5 C 0.60968(12) 0.64434(10) 0.72279(11) 0.0501(6) Uani 1 1 d . . . . .
H5 H 0.631717 0.602951 0.714808 0.060 Uiso 1 1 calc R U . . .
C6 C 0.43447(12) 0.70914(10) 0.77214(11) 0.0437(5) Uani 1 1 d . . . . .
C7 C 0.44516(12) 0.71134(9) 0.84735(12) 0.0428(5) Uani 1 1 d . . . . .
C8 C 0.52392(12) 0.71469(9) 0.90481(11) 0.0468(5) Uani 1 1 d . . . . .
H8 H 0.569319 0.715772 0.893017 0.056 Uiso 1 1 calc R U . . .
C9 C 0.53692(13) 0.71647(10) 0.97972(12) 0.0531(6) Uani 1 1 d . . . . .
H9 H 0.590387 0.717395 1.017738 0.064 Uiso 1 1 calc R U . . .
C10 C 0.46625(13) 0.71688(10) 0.99806(12) 0.0561(6) Uani 1 1 d . . . . .
H10 H 0.473448 0.717981 1.047959 0.067 Uiso 1 1 calc R U . . .
C11 C 0.38809(12) 0.71562(10) 0.94018(12) 0.0485(5) Uani 1 1 d . . . . .
H11 H 0.342625 0.717030 0.951932 0.058 Uiso 1 1 calc R U . . .
C12 C 0.37489(12) 0.71233(10) 0.86525(11) 0.0457(5) Uani 1 1 d . . . . .
C13 C 0.29457(12) 0.71083(10) 0.80784(12) 0.0458(5) Uani 1 1 d . . . . .
C14 C 0.28229(12) 0.70571(10) 0.73056(12) 0.0476(5) Uani 1 1 d . . . . .
C15 C 0.20396(13) 0.69313(10) 0.67396(12) 0.0546(6) Uani 1 1 d . . . . .
H15 H 0.158543 0.695498 0.685744 0.066 Uiso 1 1 calc R U . . .
C16 C 0.19157(13) 0.67701(10) 0.59969(12) 0.0585(6) Uani 1 1 d . . . . .
H16 H 0.137883 0.668035 0.562259 0.070 Uiso 1 1 calc R U . . .
C17 C 0.25764(13) 0.67392(10) 0.57980(12) 0.0577(6) Uani 1 1 d . . . . .
H17 H 0.248785 0.662729 0.529638 0.069 Uiso 1 1 calc R U . . .
C18 C 0.33770(12) 0.68797(9) 0.63664(11) 0.0485(5) Uani 1 1 d . . . . .
H18 H 0.382665 0.687109 0.624153 0.058 Uiso 1 1 calc R U . . .
C19 C 0.35079(12) 0.70313(10) 0.71125(11) 0.0478(5) Uani 1 1 d . . . . .
C20 C 0.10047(12) 0.78227(10) 0.81212(11) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.071287 0.821749 0.800197 0.055 Uiso 1 1 calc R U . . .
C21 C 0.17760(12) 0.77966(10) 0.81209(11) 0.0471(5) Uani 1 1 d . . . . .
H21 H 0.200936 0.818472 0.802780 0.056 Uiso 1 1 calc R U . . .
C22 C 0.22151(12) 0.72051(10) 0.82562(11) 0.0437(5) Uani 1 1 d . . . . .
C23 C 0.18694(12) 0.66557(10) 0.84596(11) 0.0435(5) Uani 1 1 d . . . . .
H23 H 0.216567 0.626516 0.859361 0.052 Uiso 1 1 calc R U . . .
C24 C 0.10824(12) 0.66849(10) 0.84645(10) 0.0454(5) Uani 1 1 d . . . . .
H24 H 0.085497 0.630778 0.858166 0.055 Uiso 1 1 calc R U . . .
C25 C 0.84257(13) 0.71413(9) 0.63567(11) 0.0391(5) Uani 1 1 d . . . . .
C26 C 0.84631(12) 0.71152(10) 0.56000(11) 0.0476(5) Uani 1 1 d . . . . .
C27 C 0.77384(12) 0.71166(10) 0.49586(11) 0.0482(6) Uani 1 1 d . . . . .
H27 H 0.723791 0.710428 0.500173 0.058 Uiso 1 1 calc R U . . .
C28 C 0.77269(13) 0.71356(9) 0.42477(11) 0.0499(6) Uani 1 1 d . . . . .
H28 H 0.722767 0.715191 0.382641 0.060 Uiso 1 1 calc R U . . .
C29 C 0.84955(12) 0.71299(9) 0.41704(11) 0.0454(5) Uani 1 1 d . . . . .
C30 C 0.92149(13) 0.71280(10) 0.48150(11) 0.0515(6) Uani 1 1 d . . . . .
H30 H 0.972141 0.714647 0.478345 0.062 Uiso 1 1 calc R U . . .
C31 C 0.91992(13) 0.70987(10) 0.55175(12) 0.0502(6) Uani 1 1 d . . . . .
H31 H 0.969344 0.706737 0.593946 0.060 Uiso 1 1 calc R U . . .
C32 C 0.84835(12) 0.71404(11) 0.34054(11) 0.0459(5) Uani 1 1 d . . . . .
C33 C 0.83916(12) 0.65384(11) 0.29300(11) 0.0444(5) Uani 1 1 d . . . . .
C34 C 0.82361(12) 0.59158(11) 0.31295(12) 0.0531(6) Uani 1 1 d . . . . .
H34 H 0.819219 0.590293 0.358421 0.064 Uiso 1 1 calc R U . . .
C35 C 0.81428(13) 0.53010(10) 0.26584(12) 0.0560(6) Uani 1 1 d . . . . .
H35 H 0.801753 0.488234 0.278563 0.067 Uiso 1 1 calc R U . . .
C36 C 0.82407(13) 0.53311(11) 0.20047(12) 0.0557(6) Uani 1 1 d . . . . .
H36 H 0.819840 0.492325 0.169679 0.067 Uiso 1 1 calc R U . . .
C37 C 0.83991(12) 0.59435(10) 0.17901(11) 0.0470(5) Uani 1 1 d . . . . .
H37 H 0.845548 0.594999 0.134024 0.056 Uiso 1 1 calc R U . . .
C38 C 0.84749(12) 0.65575(10) 0.22555(12) 0.0492(6) Uani 1 1 d . . . . .
C39 C 0.85998(12) 0.71935(10) 0.20027(11) 0.0450(5) Uani 1 1 d . . . . .
C40 C 0.87253(12) 0.78183(10) 0.24921(12) 0.0484(6) Uani 1 1 d . . . . .
C41 C 0.88015(12) 0.84565(10) 0.22842(11) 0.0453(5) Uani 1 1 d . . . . .
H41 H 0.876762 0.846957 0.179951 0.054 Uiso 1 1 calc R U . . .
C42 C 0.89205(12) 0.90636(11) 0.27167(11) 0.0544(6) Uani 1 1 d . . . . .
H42 H 0.901563 0.947707 0.256121 0.065 Uiso 1 1 calc R U . . .
C43 C 0.88901(12) 0.90331(11) 0.34755(12) 0.0506(6) Uani 1 1 d . . . . .
H43 H 0.890508 0.943633 0.377958 0.061 Uiso 1 1 calc R U . . .
C44 C 0.88412(12) 0.84144(10) 0.37000(12) 0.0481(5) Uani 1 1 d . . . . .
H44 H 0.891523 0.840062 0.419670 0.058 Uiso 1 1 calc R U . . .
C45 C 0.86838(12) 0.77821(10) 0.32265(11) 0.0456(5) Uani 1 1 d . . . . .
C46 C 0.86293(12) 0.72335(9) 0.12692(11) 0.0443(5) Uani 1 1 d . . . . .
C47 C 0.79119(12) 0.70333(9) 0.06060(11) 0.0470(5) Uani 1 1 d . . . . .
H47 H 0.742404 0.689917 0.063463 0.056 Uiso 1 1 calc R U . . .
C48 C 0.79330(12) 0.70361(9) -0.01049(11) 0.0441(5) Uani 1 1 d . . . . .
H48 H 0.746199 0.689686 -0.054688 0.053 Uiso 1 1 calc R U . . .
C49 C 0.86586(12) 0.72472(9) -0.01401(11) 0.0438(5) Uani 1 1 d . . . . .
C50 C 0.93671(12) 0.74454(9) 0.05226(11) 0.0453(5) Uani 1 1 d . . . . .
H50 H 0.985363 0.758305 0.049363 0.054 Uiso 1 1 calc R U . . .
C51 C 0.93564(11) 0.74401(9) 0.12175(11) 0.0419(5) Uani 1 1 d . . . . .
H51 H 0.983397 0.757421 0.165521 0.050 Uiso 1 1 calc R U . . .
C52 C 0.86809(13) 0.72193(10) -0.08949(12) 0.0443(5) Uani 1 1 d . . . . .
C53 C 0.85922(12) 0.84783(10) 0.77966(10) 0.0375(5) Uani 1 1 d . . . . .
C54 C 0.85842(11) 0.92458(9) 0.78025(10) 0.0382(5) Uani 1 1 d . . . . .
C55 C 0.93272(12) 0.96405(9) 0.80296(10) 0.0413(5) Uani 1 1 d . . . . .
H55 H 0.982527 0.942546 0.819074 0.050 Uiso 1 1 calc R U . . .
C56 C 0.93303(12) 1.03414(10) 0.80175(10) 0.0461(5) Uani 1 1 d . . . . .
H56 H 0.983000 1.059639 0.816894 0.055 Uiso 1 1 calc R U . . .
C57 C 0.85782(12) 1.06814(10) 0.77762(10) 0.0437(5) Uani 1 1 d . . . . .
C58 C 0.78324(11) 1.02957(9) 0.75633(10) 0.0417(5) Uani 1 1 d . . . . .
H58 H 0.733551 1.051171 0.741586 0.050 Uiso 1 1 calc R U . . .
C59 C 0.78412(12) 0.95885(10) 0.75743(10) 0.0439(5) Uani 1 1 d . . . . .
H59 H 0.734313 0.933214 0.742708 0.053 Uiso 1 1 calc R U . . .
C60 C 0.85825(12) 1.14518(10) 0.77289(12) 0.0502(6) Uani 1 1 d . . . . .
C61 C 0.86713(12) 1.17232(10) 0.71698(11) 0.0448(5) Uani 1 1 d . . . . .
C62 C 0.88202(11) 1.13023(10) 0.65636(12) 0.0475(6) Uani 1 1 d . . . . .
H62 H 0.883101 1.082693 0.656936 0.057 Uiso 1 1 calc R U . . .
C63 C 0.89352(12) 1.15589(10) 0.60309(12) 0.0494(6) Uani 1 1 d . . . . .
H63 H 0.900259 1.126467 0.565886 0.059 Uiso 1 1 calc R U . . .
C64 C 0.89606(11) 1.22901(10) 0.60032(11) 0.0474(5) Uani 1 1 d . . . . .
H64 H 0.908072 1.247265 0.563810 0.057 Uiso 1 1 calc R U . . .
C65 C 0.88026(11) 1.27189(10) 0.65313(11) 0.0468(5) Uani 1 1 d . . . . .
H65 H 0.878659 1.319019 0.649657 0.056 Uiso 1 1 calc R U . . .
C66 C 0.86604(12) 1.24552(10) 0.71410(12) 0.0499(6) Uani 1 1 d . . . . .
C67 C 0.85480(11) 1.28820(10) 0.77024(11) 0.0418(5) Uani 1 1 d . . . . .
C68 C 0.84566(11) 1.26050(10) 0.82690(11) 0.0443(5) Uani 1 1 d . . . . .
C69 C 0.83929(12) 1.30307(11) 0.88743(12) 0.0531(6) Uani 1 1 d . . . . .
H69 H 0.838404 1.350564 0.886414 0.064 Uiso 1 1 calc R U . . .
C70 C 0.83455(13) 1.27655(12) 0.94574(12) 0.0579(6) Uani 1 1 d . . . . .
H70 H 0.830464 1.306128 0.984221 0.069 Uiso 1 1 calc R U . . .
C71 C 0.83554(12) 1.20607(11) 0.95052(11) 0.0528(6) Uani 1 1 d . . . . .
H71 H 0.832617 1.188936 0.991906 0.063 Uiso 1 1 calc R U . . .
C72 C 0.84089(12) 1.16158(10) 0.89331(11) 0.0485(6) Uani 1 1 d . . . . .
H72 H 0.840805 1.114224 0.895359 0.058 Uiso 1 1 calc R U . . .
C73 C 0.84653(11) 1.18938(10) 0.83124(11) 0.0452(5) Uani 1 1 d . . . . .
C74 C 0.85518(12) 1.36392(10) 0.76262(10) 0.0426(5) Uani 1 1 d . . . . .
C75 C 0.93052(12) 1.40302(10) 0.78540(11) 0.0469(5) Uani 1 1 d . . . . .
C76 C 0.93029(12) 1.47302(11) 0.78006(12) 0.0532(6) Uani 1 1 d . . . . .
C77 C 0.85638(13) 1.50668(10) 0.74883(11) 0.0509(6) Uani 1 1 d . . . . .
C78 C 0.78160(13) 1.46659(10) 0.72583(11) 0.0510(6) Uani 1 1 d . . . . .
C79 C 0.78274(12) 1.39569(10) 0.73378(11) 0.0490(6) Uani 1 1 d . . . . .
C80 C 0.85633(14) 1.58159(11) 0.74187(12) 0.0573(6) Uani 1 1 d . . . . .
Co1 Co 0.94065(2) 0.72115(2) 0.80587(2) 0.04026(8) Uani 1 1 d . . . . .
Co2 Co 0.76898(2) 0.71127(2) 0.73709(2) 0.04086(8) Uani 1 1 d . . . . .
N1 N 0.64571(10) 0.70666(9) 0.71904(9) 0.0468(4) Uani 1 1 d . . . . .
N2 N 0.06540(9) 0.72602(8) 0.82992(8) 0.0415(4) Uani 1 1 d . . . . .
O1 O 0.76913(8) 0.71102(6) 0.63416(7) 0.0465(4) Uani 1 1 d . . . . .
O2 O 0.90979(8) 0.71440(6) 0.69373(7) 0.0472(4) Uani 1 1 d . . . . .
O3 O 0.93725(8) 0.73061(6) -0.09185(7) 0.0454(3) Uani 1 1 d . . . . .
O4 O 0.80077(8) 0.71440(6) -0.14947(7) 0.0476(4) Uani 1 1 d . . . . .
O5 O 0.92704(7) 0.82159(6) 0.80125(7) 0.0379(3) Uani 1 1 d . . . . .
O6 O 0.78768(8) 0.81689(6) 0.75749(7) 0.0447(3) Uani 1 1 d . . . . .
O7 O 0.92338(9) 1.61246(7) 0.75928(9) 0.0655(5) Uani 1 1 d . . . . .
O8 O 0.78548(9) 1.60429(7) 0.71070(8) 0.0586(4) 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 N1 1.378(2) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(2) . ?
C3 C6 1.517(3) . ?
C4 C5 1.411(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.392(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(3) . ?
C6 C19 1.462(3) . ?
C7 C8 1.378(2) . ?
C7 C12 1.434(3) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.446(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(3) . ?
C13 C14 1.430(3) . ?
C13 C22 1.491(3) . ?
C14 C15 1.370(3) . ?
C14 C19 1.421(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(2) . ?
C18 H18 0.9300 . ?
C20 C21 1.375(2) . ?
C20 N2 1.401(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(2) . ?
C23 C24 1.407(2) . ?
C23 H23 0.9300 . ?
C24 N2 1.356(2) . ?
C24 H24 0.9300 . ?
C25 O2 1.259(2) . ?
C25 O1 1.296(2) . ?
C25 C26 1.509(3) . ?
C26 C27 1.374(2) . ?
C26 C31 1.387(3) . ?
C27 C28 1.390(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.439(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(3) . ?
C29 C32 1.494(3) . ?
C30 C31 1.397(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.385(3) . ?
C32 C45 1.416(3) . ?
C33 C34 1.375(2) . ?
C33 C38 1.396(3) . ?
C34 C35 1.399(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.432(3) . ?
C39 C40 1.425(2) . ?
C39 C46 1.471(3) . ?
C40 C41 1.373(2) . ?
C40 C45 1.482(3) . ?
C41 C42 1.343(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.519(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.342(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.414(2) . ?
C44 H44 0.9300 . ?
C46 C51 1.398(2) . ?
C46 C47 1.402(2) . ?
C47 C48 1.411(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(2) . ?
C49 C52 1.493(3) . ?
C50 C51 1.372(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O4 1.273(2) . ?
C52 O3 1.262(2) . ?
C53 O5 1.238(2) . ?
C53 O6 1.280(2) . ?
C53 C54 1.498(2) . ?
C54 C55 1.398(2) . ?
C54 C59 1.410(2) . ?
C55 C56 1.371(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.420(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.397(2) . ?
C57 C60 1.517(3) . ?
C58 C59 1.384(2) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.331(3) . ?
C60 C73 1.448(3) . ?
C61 C66 1.437(2) . ?
C61 C62 1.492(3) . ?
C62 C63 1.292(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.436(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.387(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.462(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.394(3) . ?
C67 C68 1.352(3) . ?
C67 C74 1.502(3) . ?
C68 C73 1.400(2) . ?
C68 C69 1.422(2) . ?
C69 C70 1.336(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.383(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.423(3) . ?
C72 H72 0.9300 . ?
C74 C79 1.360(2) . ?
C74 C75 1.409(2) . ?
C75 C76 1.382(2) . ?
C76 C77 1.404(3) . ?
C77 C78 1.409(3) . ?
C77 C80 1.483(3) . ?
C78 C79 1.409(2) . ?
C80 O7 1.226(2) . ?
C80 O8 1.259(2) . ?
Co1 O5 1.9862(12) . ?
Co1 O2 2.0202(14) . ?
Co1 O3 2.0215(14) 1_556 ?
Co1 N2 2.0675(16) 1_655 ?
Co1 O7 2.1863(14) 1_545 ?
Co1 Co2 2.7711(6) . ?
Co2 O1 2.0191(13) . ?
Co2 O4 2.0469(13) 1_556 ?
Co2 O6 2.0554(12) . ?
Co2 N1 2.0711(16) . ?
Co2 O8 2.1535(14) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.64(18) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 121.37(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.56(19) . . ?
C2 C3 C6 120.96(19) . . ?
C4 C3 C6 119.48(17) . . ?
C5 C4 C3 119.12(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 119.49(18) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C19 119.53(18) . . ?
C7 C6 C3 122.12(18) . . ?
C19 C6 C3 118.24(19) . . ?
C8 C7 C6 119.79(19) . . ?
C8 C7 C12 119.6(2) . . ?
C6 C7 C12 120.53(18) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 C7 118.78(18) . . ?
C13 C12 C7 120.5(2) . . ?
C12 C13 C14 119.76(19) . . ?
C12 C13 C22 121.3(2) . . ?
C14 C13 C22 118.72(18) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 C13 119.8(2) . . ?
C19 C14 C13 120.83(18) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.99(19) . . ?
C18 C19 C6 120.99(19) . . ?
C14 C19 C6 118.66(19) . . ?
C21 C20 N2 120.66(18) . . ?
C21 C20 H20 119.7 . . ?
N2 C20 H20 119.7 . . ?
C20 C21 C22 121.62(19) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 116.89(19) . . ?
C21 C22 C13 121.97(19) . . ?
C23 C22 C13 120.45(18) . . ?
C22 C23 C24 121.20(18) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
N2 C24 C23 120.32(17) . . ?
N2 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O2 C25 O1 125.71(19) . . ?
O2 C25 C26 117.94(18) . . ?
O1 C25 C26 116.17(17) . . ?
C27 C26 C31 117.8(2) . . ?
C27 C26 C25 119.03(19) . . ?
C31 C26 C25 123.13(18) . . ?
C26 C27 C28 122.3(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 119.31(19) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 C32 122.8(2) . . ?
C28 C29 C32 119.39(18) . . ?
C29 C30 C31 121.1(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 121.48(19) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C33 C32 C45 120.8(2) . . ?
C33 C32 C29 121.64(19) . . ?
C45 C32 C29 117.05(18) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 C38 119.6(2) . . ?
C32 C33 C38 120.3(2) . . ?
C33 C34 C35 121.0(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.4(2) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 122.1(2) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 119.2(2) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C37 119.7(2) . . ?
C33 C38 C39 122.01(19) . . ?
C37 C38 C39 118.3(2) . . ?
C40 C39 C38 118.66(19) . . ?
C40 C39 C46 118.07(18) . . ?
C38 C39 C46 123.25(17) . . ?
C41 C40 C39 123.0(2) . . ?
C41 C40 C45 118.41(19) . . ?
C39 C40 C45 118.28(19) . . ?
C42 C41 C40 126.0(2) . . ?
C42 C41 H41 117.0 . . ?
C40 C41 H41 117.0 . . ?
C41 C42 C43 115.86(19) . . ?
C41 C42 H42 122.1 . . ?
C43 C42 H42 122.1 . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 123.9(2) . . ?
C43 C44 H44 118.0 . . ?
C45 C44 H44 118.0 . . ?
C44 C45 C32 124.6(2) . . ?
C44 C45 C40 115.81(18) . . ?
C32 C45 C40 119.56(18) . . ?
C51 C46 C47 119.50(19) . . ?
C51 C46 C39 121.91(17) . . ?
C47 C46 C39 118.55(18) . . ?
C46 C47 C48 119.77(19) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.55(18) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.15(19) . . ?
C48 C49 C52 118.89(17) . . ?
C50 C49 C52 120.86(19) . . ?
C51 C50 C49 120.86(18) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C46 120.16(17) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
O4 C52 O3 121.5(2) . . ?
O4 C52 C49 119.91(19) . . ?
O3 C52 C49 118.52(18) . . ?
O5 C53 O6 127.39(18) . . ?
O5 C53 C54 118.05(17) . . ?
O6 C53 C54 114.55(16) . . ?
C55 C54 C59 118.26(18) . . ?
C55 C54 C53 119.88(16) . . ?
C59 C54 C53 121.85(18) . . ?
C56 C55 C54 120.74(18) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.65(18) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.24(18) . . ?
C58 C57 C60 120.39(18) . . ?
C56 C57 C60 120.34(17) . . ?
C59 C58 C57 119.25(18) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C54 121.82(18) . . ?
C58 C59 H59 119.1 . . ?
C54 C59 H59 119.1 . . ?
C61 C60 C73 120.1(2) . . ?
C61 C60 C57 122.46(18) . . ?
C73 C60 C57 117.4(2) . . ?
C60 C61 C66 120.66(19) . . ?
C60 C61 C62 123.00(19) . . ?
C66 C61 C62 116.3(2) . . ?
C63 C62 C61 123.9(2) . . ?
C63 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C62 C63 C64 121.2(2) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C65 C64 C63 118.7(2) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 122.24(19) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C67 C66 C61 119.4(2) . . ?
C67 C66 C65 123.04(19) . . ?
C61 C66 C65 117.56(18) . . ?
C68 C67 C66 119.9(2) . . ?
C68 C67 C74 124.72(17) . . ?
C66 C67 C74 115.39(19) . . ?
C67 C68 C73 122.04(18) . . ?
C67 C68 C69 121.1(2) . . ?
C73 C68 C69 116.8(2) . . ?
C70 C69 C68 121.7(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C71 121.91(19) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C72 C71 C70 119.5(2) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 118.98(19) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C68 C73 C72 121.15(18) . . ?
C68 C73 C60 118.0(2) . . ?
C72 C73 C60 120.78(19) . . ?
C79 C74 C75 119.12(19) . . ?
C79 C74 C67 120.42(19) . . ?
C75 C74 C67 120.46(17) . . ?
C76 C75 C74 120.00(18) . . ?
C77 C76 C75 121.94(19) . . ?
C76 C77 C78 117.16(19) . . ?
C76 C77 C80 121.8(2) . . ?
C78 C77 C80 121.01(19) . . ?
C77 C78 C79 120.32(18) . . ?
C74 C79 C78 121.39(19) . . ?
O7 C80 O8 127.3(2) . . ?
O7 C80 C77 117.42(19) . . ?
O8 C80 C77 114.8(2) . . ?
O5 Co1 O2 85.85(5) . . ?
O5 Co1 O3 90.13(5) . 1_556 ?
O2 Co1 O3 164.00(5) . 1_556 ?
O5 Co1 N2 95.75(6) . 1_655 ?
O2 Co1 N2 91.15(6) . 1_655 ?
O3 Co1 N2 104.68(6) 1_556 1_655 ?
O5 Co1 O7 155.24(5) . 1_545 ?
O2 Co1 O7 70.82(5) . 1_545 ?
O3 Co1 O7 110.00(5) 1_556 1_545 ?
N2 Co1 O7 92.96(6) 1_655 1_545 ?
O5 Co1 Co2 83.96(4) . . ?
O2 Co1 Co2 74.71(4) . . ?
O3 Co1 Co2 89.48(4) 1_556 . ?
N2 Co1 Co2 165.84(4) 1_655 . ?
O7 Co1 Co2 82.03(4) 1_545 . ?
O1 Co2 O4 165.40(5) . 1_556 ?
O1 Co2 O6 91.42(5) . . ?
O4 Co2 O6 85.85(5) 1_556 . ?
O1 Co2 N1 106.18(6) . . ?
O4 Co2 N1 88.39(6) 1_556 . ?
O6 Co2 N1 96.81(6) . . ?
O1 Co2 O8 78.52(5) . 1_545 ?
O4 Co2 O8 99.95(5) 1_556 1_545 ?
O6 Co2 O8 161.46(5) . 1_545 ?
N1 Co2 O8 100.91(6) . 1_545 ?
O1 Co2 Co1 90.93(4) . . ?
O4 Co2 Co1 74.48(4) 1_556 . ?
O6 Co2 Co1 81.13(4) . . ?
N1 Co2 Co1 162.83(4) . . ?
O8 Co2 Co1 83.49(4) 1_545 . ?
C1 N1 C5 119.68(17) . . ?
C1 N1 Co2 118.18(13) . . ?
C5 N1 Co2 118.75(13) . . ?
C24 N2 C20 119.09(17) . . ?
C24 N2 Co1 119.26(12) . 1_455 ?
C20 N2 Co1 119.96(13) . 1_455 ?
C25 O1 Co2 113.93(12) . . ?
C25 O2 Co1 134.36(14) . . ?
C52 O3 Co1 118.30(13) . 1_554 ?
C52 O4 Co2 135.70(14) . 1_554 ?
C53 O5 Co1 123.86(13) . . ?
C53 O6 Co2 122.58(12) . . ?
C80 O7 Co1 118.80(14) . 1_565 ?
C80 O8 Co2 119.18(13) . 1_565 ?

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
N1 C1 C2 C3 1.6(3) . . . . ?
C1 C2 C3 C4 -4.1(3) . . . . ?
C1 C2 C3 C6 176.12(18) . . . . ?
C2 C3 C4 C5 3.3(3) . . . . ?
C6 C3 C4 C5 -176.88(19) . . . . ?
C3 C4 C5 N1 -0.2(3) . . . . ?
C2 C3 C6 C7 -93.5(2) . . . . ?
C4 C3 C6 C7 86.7(2) . . . . ?
C2 C3 C6 C19 90.4(2) . . . . ?
C4 C3 C6 C19 -89.4(2) . . . . ?
C19 C6 C7 C8 177.84(17) . . . . ?
C3 C6 C7 C8 1.8(3) . . . . ?
C19 C6 C7 C12 -4.1(3) . . . . ?
C3 C6 C7 C12 179.79(17) . . . . ?
C6 C7 C8 C9 -179.56(18) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C13 179.73(18) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C6 C7 C12 C11 -178.98(18) . . . . ?
C8 C7 C12 C13 178.29(18) . . . . ?
C6 C7 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -178.46(18) . . . . ?
C7 C12 C13 C14 2.3(3) . . . . ?
C11 C12 C13 C22 6.8(3) . . . . ?
C7 C12 C13 C22 -172.39(17) . . . . ?
C12 C13 C14 C15 169.55(18) . . . . ?
C22 C13 C14 C15 -15.6(3) . . . . ?
C12 C13 C14 C19 -0.9(3) . . . . ?
C22 C13 C14 C19 173.91(17) . . . . ?
C19 C14 C15 C16 1.2(3) . . . . ?
C13 C14 C15 C16 -169.51(19) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C18 C19 C14 -1.1(3) . . . . ?
C17 C18 C19 C6 172.03(18) . . . . ?
C15 C14 C19 C18 -0.2(3) . . . . ?
C13 C14 C19 C18 170.39(19) . . . . ?
C15 C14 C19 C6 -173.47(18) . . . . ?
C13 C14 C19 C6 -2.9(3) . . . . ?
C7 C6 C19 C18 -167.81(19) . . . . ?
C3 C6 C19 C18 8.4(3) . . . . ?
C7 C6 C19 C14 5.4(3) . . . . ?
C3 C6 C19 C14 -178.36(17) . . . . ?
N2 C20 C21 C22 3.4(3) . . . . ?
C20 C21 C22 C23 -5.5(3) . . . . ?
C20 C21 C22 C13 165.01(19) . . . . ?
C12 C13 C22 C21 109.7(2) . . . . ?
C14 C13 C22 C21 -65.0(3) . . . . ?
C12 C13 C22 C23 -80.1(3) . . . . ?
C14 C13 C22 C23 105.2(2) . . . . ?
C21 C22 C23 C24 5.1(3) . . . . ?
C13 C22 C23 C24 -165.62(18) . . . . ?
C22 C23 C24 N2 -2.5(3) . . . . ?
O2 C25 C26 C27 -179.56(17) . . . . ?
O1 C25 C26 C27 5.1(3) . . . . ?
O2 C25 C26 C31 -0.4(3) . . . . ?
O1 C25 C26 C31 -175.75(17) . . . . ?
C31 C26 C27 C28 -3.2(3) . . . . ?
C25 C26 C27 C28 176.01(17) . . . . ?
C26 C27 C28 C29 2.2(3) . . . . ?
C27 C28 C29 C30 -2.1(3) . . . . ?
C27 C28 C29 C32 179.15(17) . . . . ?
C28 C29 C30 C31 3.0(3) . . . . ?
C32 C29 C30 C31 -178.20(18) . . . . ?
C29 C30 C31 C26 -4.2(3) . . . . ?
C27 C26 C31 C30 4.1(3) . . . . ?
C25 C26 C31 C30 -175.02(18) . . . . ?
C30 C29 C32 C33 93.5(2) . . . . ?
C28 C29 C32 C33 -87.7(2) . . . . ?
C30 C29 C32 C45 -78.0(3) . . . . ?
C28 C29 C32 C45 100.7(2) . . . . ?
C45 C32 C33 C34 176.91(19) . . . . ?
C29 C32 C33 C34 5.7(3) . . . . ?
C45 C32 C33 C38 -1.6(3) . . . . ?
C29 C32 C33 C38 -172.83(18) . . . . ?
C32 C33 C34 C35 -179.86(19) . . . . ?
C38 C33 C34 C35 -1.3(3) . . . . ?
C33 C34 C35 C36 2.4(3) . . . . ?
C34 C35 C36 C37 -2.2(3) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C34 C33 C38 C37 0.0(3) . . . . ?
C32 C33 C38 C37 178.54(18) . . . . ?
C34 C33 C38 C39 177.12(19) . . . . ?
C32 C33 C38 C39 -4.3(3) . . . . ?
C36 C37 C38 C33 0.2(3) . . . . ?
C36 C37 C38 C39 -176.99(19) . . . . ?
C33 C38 C39 C40 6.4(3) . . . . ?
C37 C38 C39 C40 -176.43(18) . . . . ?
C33 C38 C39 C46 -175.41(18) . . . . ?
C37 C38 C39 C46 1.7(3) . . . . ?
C38 C39 C40 C41 -176.05(19) . . . . ?
C46 C39 C40 C41 5.7(3) . . . . ?
C38 C39 C40 C45 -2.6(3) . . . . ?
C46 C39 C40 C45 179.10(17) . . . . ?
C39 C40 C41 C42 -180.0(2) . . . . ?
C45 C40 C41 C42 6.6(3) . . . . ?
C40 C41 C42 C43 -5.7(3) . . . . ?
C41 C42 C43 C44 7.2(3) . . . . ?
C42 C43 C44 C45 -10.5(3) . . . . ?
C43 C44 C45 C32 -168.1(2) . . . . ?
C43 C44 C45 C40 10.9(3) . . . . ?
C33 C32 C45 C44 -175.77(19) . . . . ?
C29 C32 C45 C44 -4.2(3) . . . . ?
C33 C32 C45 C40 5.2(3) . . . . ?
C29 C32 C45 C40 176.82(16) . . . . ?
C41 C40 C45 C44 -8.4(3) . . . . ?
C39 C40 C45 C44 177.91(18) . . . . ?
C41 C40 C45 C32 170.74(18) . . . . ?
C39 C40 C45 C32 -3.0(3) . . . . ?
C40 C39 C46 C51 65.4(3) . . . . ?
C38 C39 C46 C51 -112.8(2) . . . . ?
C40 C39 C46 C47 -116.9(2) . . . . ?
C38 C39 C46 C47 64.9(3) . . . . ?
C51 C46 C47 C48 0.6(3) . . . . ?
C39 C46 C47 C48 -177.09(17) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C50 1.0(3) . . . . ?
C47 C48 C49 C52 177.47(17) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C52 C49 C50 C51 -176.93(17) . . . . ?
C49 C50 C51 C46 0.1(3) . . . . ?
C47 C46 C51 C50 -0.1(3) . . . . ?
C39 C46 C51 C50 177.49(18) . . . . ?
C48 C49 C52 O4 14.6(3) . . . . ?
C50 C49 C52 O4 -168.95(18) . . . . ?
C48 C49 C52 O3 -168.89(17) . . . . ?
C50 C49 C52 O3 7.6(3) . . . . ?
O5 C53 C54 C55 1.6(3) . . . . ?
O6 C53 C54 C55 -179.64(16) . . . . ?
O5 C53 C54 C59 -179.28(17) . . . . ?
O6 C53 C54 C59 -0.5(3) . . . . ?
C59 C54 C55 C56 -1.1(3) . . . . ?
C53 C54 C55 C56 178.05(17) . . . . ?
C54 C55 C56 C57 0.2(3) . . . . ?
C55 C56 C57 C58 1.2(3) . . . . ?
C55 C56 C57 C60 -177.09(17) . . . . ?
C56 C57 C58 C59 -1.6(3) . . . . ?
C60 C57 C58 C59 176.67(17) . . . . ?
C57 C58 C59 C54 0.7(3) . . . . ?
C55 C54 C59 C58 0.7(3) . . . . ?
C53 C54 C59 C58 -178.48(16) . . . . ?
C58 C57 C60 C61 -102.0(2) . . . . ?
C56 C57 C60 C61 76.2(2) . . . . ?
C58 C57 C60 C73 76.5(2) . . . . ?
C56 C57 C60 C73 -105.2(2) . . . . ?
C73 C60 C61 C66 0.6(3) . . . . ?
C57 C60 C61 C66 179.14(17) . . . . ?
C73 C60 C61 C62 178.05(16) . . . . ?
C57 C60 C61 C62 -3.4(3) . . . . ?
C60 C61 C62 C63 -177.62(19) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
C61 C62 C63 C64 2.6(3) . . . . ?
C62 C63 C64 C65 -4.4(3) . . . . ?
C63 C64 C65 C66 3.7(3) . . . . ?
C60 C61 C66 C67 -0.6(3) . . . . ?
C62 C61 C66 C67 -178.19(17) . . . . ?
C60 C61 C66 C65 177.04(17) . . . . ?
C62 C61 C66 C65 -0.6(2) . . . . ?
C64 C65 C66 C67 176.20(17) . . . . ?
C64 C65 C66 C61 -1.3(3) . . . . ?
C61 C66 C67 C68 0.5(3) . . . . ?
C65 C66 C67 C68 -177.01(17) . . . . ?
C61 C66 C67 C74 179.59(16) . . . . ?
C65 C66 C67 C74 2.1(3) . . . . ?
C66 C67 C68 C73 -0.4(3) . . . . ?
C74 C67 C68 C73 -179.46(17) . . . . ?
C66 C67 C68 C69 176.03(17) . . . . ?
C74 C67 C68 C69 -3.0(3) . . . . ?
C67 C68 C69 C70 -176.48(18) . . . . ?
C73 C68 C69 C70 0.1(3) . . . . ?
C68 C69 C70 C71 0.0(3) . . . . ?
C69 C70 C71 C72 -0.5(3) . . . . ?
C70 C71 C72 C73 0.9(3) . . . . ?
C67 C68 C73 C72 176.88(18) . . . . ?
C69 C68 C73 C72 0.3(3) . . . . ?
C67 C68 C73 C60 0.4(3) . . . . ?
C69 C68 C73 C60 -176.16(17) . . . . ?
C71 C72 C73 C68 -0.8(3) . . . . ?
C71 C72 C73 C60 175.51(17) . . . . ?
C61 C60 C73 C68 -0.5(3) . . . . ?
C57 C60 C73 C68 -179.13(16) . . . . ?
C61 C60 C73 C72 -176.99(17) . . . . ?
C57 C60 C73 C72 4.4(3) . . . . ?
C68 C67 C74 C79 -80.0(3) . . . . ?
C66 C67 C74 C79 101.0(2) . . . . ?
C68 C67 C74 C75 99.9(2) . . . . ?
C66 C67 C74 C75 -79.2(2) . . . . ?
C79 C74 C75 C76 1.6(3) . . . . ?
C67 C74 C75 C76 -178.24(18) . . . . ?
C74 C75 C76 C77 -3.2(3) . . . . ?
C75 C76 C77 C78 2.7(3) . . . . ?
C75 C76 C77 C80 -178.83(19) . . . . ?
C76 C77 C78 C79 -0.6(3) . . . . ?
C80 C77 C78 C79 -179.12(19) . . . . ?
C75 C74 C79 C78 0.4(3) . . . . ?
C67 C74 C79 C78 -179.73(18) . . . . ?
C77 C78 C79 C74 -0.9(3) . . . . ?
C76 C77 C80 O7 5.3(3) . . . . ?
C78 C77 C80 O7 -176.3(2) . . . . ?
C76 C77 C80 O8 178.0(2) . . . . ?
C78 C77 C80 O8 -3.6(3) . . . . ?
C2 C1 N1 C5 1.6(3) . . . . ?
C2 C1 N1 Co2 -157.36(15) . . . . ?
C4 C5 N1 C1 -2.3(3) . . . . ?
C4 C5 N1 Co2 156.59(15) . . . . ?
C23 C24 N2 C20 0.2(3) . . . . ?
C23 C24 N2 Co1 165.39(14) . . . 1_455 ?
C21 C20 N2 C24 -0.7(3) . . . . ?
C21 C20 N2 Co1 -165.71(14) . . . 1_455 ?
O2 C25 O1 Co2 3.0(2) . . . . ?
C26 C25 O1 Co2 177.88(12) . . . . ?
O1 C25 O2 Co1 -8.1(3) . . . . ?
C26 C25 O2 Co1 177.09(12) . . . . ?
O4 C52 O3 Co1 -7.1(2) . . . 1_554 ?
C49 C52 O3 Co1 176.43(12) . . . 1_554 ?
O3 C52 O4 Co2 0.6(3) . . . 1_554 ?
C49 C52 O4 Co2 177.05(12) . . . 1_554 ?
O6 C53 O5 Co1 0.5(3) . . . . ?
C54 C53 O5 Co1 179.09(11) . . . . ?
O5 C53 O6 Co2 -10.1(3) . . . . ?
C54 C53 O6 Co2 171.26(11) . . . . ?
O8 C80 O7 Co1 39.3(3) . . . 1_565 ?
C77 C80 O7 Co1 -149.09(15) . . . 1_565 ?
O7 C80 O8 Co2 -34.3(3) . . . 1_565 ?
C77 C80 O8 Co2 153.86(13) . . . 1_565 ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.035


