# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_compound_1
_audit_block_doi                 10.5517/ccdc.csd.cc24s1ss
_database_code_depnum_ccdc_archive 'CCDC 1989325'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC03357J 2020
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 N6 O4 Co, 2(Cl O4)'
_chemical_formula_sum            'C42 H38 Cl2 Co N6 O12'
_chemical_formula_weight         948.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   19.34260(10)
_cell_length_b                   19.34260(10)
_cell_length_c                   43.5392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16289.6(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    23726
_cell_measurement_theta_min      1.7480
_cell_measurement_theta_max      28.1520

_exptl_crystal_description       octahedron
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             7824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.2536
_diffrn_reflns_number            88667
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36206
_reflns_number_gt                30594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    1.000

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+12.3711P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.210(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         36206
_refine_ls_number_parameters     2286
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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 1.1063(3) 0.6659(3) 0.39449(12) 0.0236(11) Uani 1 1 d . . . . .
C2 C 1.1112(3) 0.7121(3) 0.41897(13) 0.0263(12) Uani 1 1 d . . . . .
H2 H 1.0831 0.7511 0.4195 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1577(3) 0.7001(3) 0.44258(14) 0.0273(12) Uani 1 1 d . . . . .
H3 H 1.1624 0.7319 0.4585 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1970(3) 0.6406(3) 0.44226(14) 0.0265(12) Uani 1 1 d . . . . .
C5 C 1.1934(3) 0.5949(3) 0.41807(15) 0.0310(13) Uani 1 1 d . . . . .
H5 H 1.2210 0.5556 0.4179 0.037 Uiso 1 1 calc R U . . .
C6 C 1.1480(3) 0.6080(3) 0.39386(14) 0.0299(13) Uani 1 1 d . . . . .
H6 H 1.1458 0.5777 0.3773 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2781(3) 0.5684(3) 0.46906(17) 0.0382(15) Uani 1 1 d . . . . .
H7A H 1.2471 0.5296 0.4687 0.057 Uiso 1 1 calc R U . . .
H7B H 1.3045 0.5676 0.4877 0.057 Uiso 1 1 calc R U . . .
H7C H 1.3089 0.5658 0.4518 0.057 Uiso 1 1 calc R U . . .
C8 C 1.0635(3) 0.6659(3) 0.34348(13) 0.0247(12) Uani 1 1 d . . . . .
H8 H 1.1057 0.6503 0.3359 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0045(3) 0.6785(3) 0.32336(13) 0.0243(11) Uani 1 1 d . . . . .
C10 C 1.0043(3) 0.6853(3) 0.29144(14) 0.0334(14) Uani 1 1 d . . . . .
H10 H 1.0439 0.6755 0.2801 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9451(3) 0.7067(4) 0.27701(14) 0.0370(15) Uani 1 1 d . . . . .
H11 H 0.9445 0.7122 0.2558 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8854(3) 0.7201(3) 0.29410(13) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.8454 0.7358 0.2845 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8868(3) 0.7097(3) 0.32561(13) 0.0250(12) Uani 1 1 d . . . . .
C14 C 0.8299(3) 0.7154(3) 0.34714(13) 0.0245(12) Uani 1 1 d . . . . .
H14 H 0.7867 0.7320 0.3413 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7944(3) 0.7012(3) 0.39933(12) 0.0231(11) Uani 1 1 d . . . . .
C16 C 0.7916(3) 0.6481(3) 0.42046(14) 0.0292(13) Uani 1 1 d . . . . .
H16 H 0.8176 0.6082 0.4173 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7506(3) 0.6541(3) 0.44612(14) 0.0323(14) Uani 1 1 d . . . . .
H17 H 0.7477 0.6176 0.4600 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7135(3) 0.7144(3) 0.45140(13) 0.0301(13) Uani 1 1 d . . . . .
C19 C 0.7148(3) 0.7675(3) 0.42985(15) 0.0335(14) Uani 1 1 d . . . . .
H19 H 0.6886 0.8073 0.4328 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7557(3) 0.7605(3) 0.40379(14) 0.0288(12) Uani 1 1 d . . . . .
H20 H 0.7571 0.7958 0.3893 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6355(4) 0.7778(4) 0.48325(18) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.6652 0.8174 0.4846 0.078 Uiso 1 1 calc R U . . .
H21B H 0.6103 0.7728 0.5021 0.078 Uiso 1 1 calc R U . . .
H21C H 0.6037 0.7837 0.4665 0.078 Uiso 1 1 calc R U . . .
C22 C 0.9409(3) 0.8422(3) 0.36751(13) 0.0246(12) Uani 1 1 d . . . . .
C23 C 0.9944(3) 0.8412(3) 0.34654(14) 0.0288(12) Uani 1 1 d . . . . .
H23 H 1.0324 0.8129 0.3501 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9924(3) 0.8814(3) 0.32052(14) 0.0290(13) Uani 1 1 d . . . . .
H24 H 1.0296 0.8823 0.3070 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9338(3) 0.9207(3) 0.31481(13) 0.0263(12) Uani 1 1 d . . . . .
C26 C 0.8807(3) 0.9241(3) 0.33617(13) 0.0287(13) Uani 1 1 d . . . . .
H26 H 0.8428 0.9526 0.3327 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8843(3) 0.8846(3) 0.36288(13) 0.0288(12) Uani 1 1 d . . . . .
H27 H 0.8492 0.8868 0.3774 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9734(4) 0.9495(4) 0.26421(14) 0.0413(16) Uani 1 1 d . . . . .
H28A H 1.0190 0.9616 0.2710 0.062 Uiso 1 1 calc R U . . .
H28B H 0.9609 0.9778 0.2470 0.062 Uiso 1 1 calc R U . . .
H28C H 0.9724 0.9017 0.2583 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9291(3) 0.8046(3) 0.41984(13) 0.0244(12) Uani 1 1 d . . . . .
H29 H 0.9137 0.8476 0.4265 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9380(3) 0.7460(3) 0.44053(13) 0.0246(12) Uani 1 1 d . . . . .
C31 C 0.9401(3) 0.7482(3) 0.47251(13) 0.0295(13) Uani 1 1 d . . . . .
H31 H 0.9286 0.7884 0.4831 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9601(3) 0.6886(3) 0.48835(15) 0.0347(14) Uani 1 1 d . . . . .
H32 H 0.9641 0.6895 0.5096 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9738(3) 0.6284(3) 0.47230(13) 0.0308(13) Uani 1 1 d . . . . .
H33 H 0.9880 0.5887 0.4826 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9661(3) 0.6283(3) 0.44069(13) 0.0248(12) Uani 1 1 d . . . . .
C35 C 0.9727(3) 0.5689(3) 0.41993(12) 0.0227(11) Uani 1 1 d . . . . .
H35 H 0.9876 0.5258 0.4267 0.027 Uiso 1 1 calc R U . . .
C36 C 0.9645(3) 0.5294(3) 0.36858(12) 0.0224(11) Uani 1 1 d . . . . .
C37 C 1.0218(3) 0.4857(3) 0.36838(13) 0.0262(12) Uani 1 1 d . . . . .
H37 H 1.0528 0.4862 0.3847 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0325(3) 0.4413(3) 0.34366(13) 0.0268(12) Uani 1 1 d . . . . .
H38 H 1.0711 0.4126 0.3433 0.032 Uiso 1 1 calc R U . . .
C39 C 0.9859(3) 0.4399(3) 0.31964(13) 0.0250(12) Uani 1 1 d . . . . .
C40 C 0.9267(3) 0.4817(3) 0.32053(14) 0.0275(12) Uani 1 1 d . . . . .
H40 H 0.8942 0.4791 0.3049 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9169(3) 0.5269(3) 0.34476(13) 0.0241(11) Uani 1 1 d . . . . .
H41 H 0.8784 0.5557 0.3451 0.029 Uiso 1 1 calc R U . . .
C42 C 1.0558(3) 0.3593(3) 0.29235(15) 0.0378(15) Uani 1 1 d . . . . .
H42A H 1.0945 0.3904 0.2922 0.057 Uiso 1 1 calc R U . . .
H42B H 1.0559 0.3324 0.2738 0.057 Uiso 1 1 calc R U . . .
H42C H 1.0591 0.3291 0.3098 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5161(3) 0.8328(3) 0.40024(13) 0.0259(12) Uani 1 1 d . . . . .
C44 C 0.5754(3) 0.8726(3) 0.39794(14) 0.0315(13) Uani 1 1 d . . . . .
H44 H 0.6050 0.8668 0.3813 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5909(3) 0.9213(3) 0.42043(16) 0.0370(15) Uani 1 1 d . . . . .
H45 H 0.6307 0.9479 0.4188 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5467(3) 0.9302(3) 0.44554(15) 0.0326(13) Uani 1 1 d . . . . .
C47 C 0.4871(3) 0.8909(3) 0.44742(15) 0.0308(13) Uani 1 1 d . . . . .
H47 H 0.4568 0.8974 0.4637 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4725(3) 0.8425(3) 0.42533(14) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.4328 0.8156 0.4272 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5300(4) 0.9801(4) 0.49506(16) 0.0438(16) Uani 1 1 d . . . . .
H49A H 0.4814 0.9872 0.4917 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5478 1.0166 0.5077 0.066 Uiso 1 1 calc R U . . .
H49C H 0.5370 0.9365 0.5051 0.066 Uiso 1 1 calc R U . . .
C50 C 0.5092(3) 0.7928(3) 0.34937(13) 0.0276(12) Uani 1 1 d . . . . .
H50 H 0.5268 0.8349 0.3427 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4930(3) 0.7382(3) 0.32783(13) 0.0266(12) Uani 1 1 d . . . . .
C52 C 0.5029(3) 0.7420(3) 0.29627(15) 0.0377(15) Uani 1 1 d . . . . .
H52 H 0.5216 0.7816 0.2874 0.045 Uiso 1 1 calc R U . . .
C53 C 0.4846(4) 0.6856(4) 0.27801(15) 0.0401(16) Uani 1 1 d . . . . .
H53 H 0.4895 0.6877 0.2568 0.048 Uiso 1 1 calc R U . . .
C54 C 0.4591(3) 0.6268(3) 0.29180(14) 0.0360(14) Uani 1 1 d . . . . .
H54 H 0.4465 0.5888 0.2800 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4526(3) 0.6253(3) 0.32345(14) 0.0267(12) Uani 1 1 d . . . . .
C56 C 0.4277(3) 0.5663(3) 0.34142(13) 0.0274(12) Uani 1 1 d . . . . .
H56 H 0.4111 0.5265 0.3320 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4007(3) 0.5199(3) 0.38965(14) 0.0260(12) Uani 1 1 d . . . . .
C58 C 0.4321(3) 0.5044(3) 0.41767(14) 0.0273(12) Uani 1 1 d . . . . .
H58 H 0.4726 0.5269 0.4233 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4035(3) 0.4561(3) 0.43711(14) 0.0294(13) Uani 1 1 d . . . . .
H59 H 0.4250 0.4460 0.4557 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3426(3) 0.4224(3) 0.42897(14) 0.0290(13) Uani 1 1 d . . . . .
C61 C 0.3110(3) 0.4384(3) 0.40128(15) 0.0334(14) Uani 1 1 d . . . . .
H61 H 0.2697 0.4167 0.3961 0.040 Uiso 1 1 calc R U . . .
C62 C 0.3399(3) 0.4862(3) 0.38109(14) 0.0297(12) Uani 1 1 d . . . . .
H62 H 0.3190 0.4955 0.3623 0.036 Uiso 1 1 calc R U . . .
C63 C 0.3236(4) 0.3766(4) 0.47920(15) 0.0412(16) Uani 1 1 d . . . . .
H63A H 0.3718 0.3682 0.4828 0.062 Uiso 1 1 calc R U . . .
H63B H 0.2966 0.3416 0.4892 0.062 Uiso 1 1 calc R U . . .
H63C H 0.3113 0.4212 0.4872 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3089(3) 0.7266(3) 0.37657(12) 0.0222(11) Uani 1 1 d . . . . .
C65 C 0.2954(3) 0.6904(3) 0.34972(12) 0.0221(11) Uani 1 1 d . . . . .
H65 H 0.3209 0.6510 0.3452 0.027 Uiso 1 1 calc R U . . .
C66 C 0.2446(3) 0.7120(3) 0.32961(13) 0.0247(12) Uani 1 1 d . . . . .
H66 H 0.2358 0.6871 0.3118 0.030 Uiso 1 1 calc R U . . .
C67 C 0.2069(3) 0.7707(3) 0.33619(13) 0.0250(12) Uani 1 1 d . . . . .
C68 C 0.2195(3) 0.8083(3) 0.36312(14) 0.0282(12) Uani 1 1 d . . . . .
H68 H 0.1936 0.8475 0.3676 0.034 Uiso 1 1 calc R U . . .
C69 C 0.2709(3) 0.7862(3) 0.38285(14) 0.0304(13) Uani 1 1 d . . . . .
H69 H 0.2803 0.8114 0.4006 0.036 Uiso 1 1 calc R U . . .
C70 C 0.1577(3) 0.7800(4) 0.28619(14) 0.0380(15) Uani 1 1 d . . . . .
H70A H 0.2018 0.7939 0.2781 0.057 Uiso 1 1 calc R U . . .
H70B H 0.1216 0.8041 0.2756 0.057 Uiso 1 1 calc R U . . .
H70C H 0.1520 0.7311 0.2834 0.057 Uiso 1 1 calc R U . . .
C71 C 0.3547(3) 0.7084(3) 0.42553(13) 0.0219(11) Uani 1 1 d . . . . .
H71 H 0.3134 0.7241 0.4339 0.026 Uiso 1 1 calc R U . . .
C72 C 0.4125(3) 0.6877(3) 0.44498(13) 0.0241(11) Uani 1 1 d . . . . .
C73 C 0.4144(3) 0.6892(3) 0.47706(13) 0.0290(12) Uani 1 1 d . . . . .
H73 H 0.3765 0.7043 0.4884 0.035 Uiso 1 1 calc R U . . .
C74 C 0.4745(3) 0.6674(3) 0.49148(14) 0.0332(14) Uani 1 1 d . . . . .
H74 H 0.4773 0.6680 0.5128 0.040 Uiso 1 1 calc R U . . .
C75 C 0.5299(3) 0.6450(3) 0.47439(14) 0.0320(13) Uani 1 1 d . . . . .
H75 H 0.5696 0.6289 0.4840 0.038 Uiso 1 1 calc R U . . .
C76 C 0.5257(3) 0.6466(3) 0.44228(13) 0.0246(11) Uani 1 1 d . . . . .
C77 C 0.5791(3) 0.6270(3) 0.42074(13) 0.0264(12) Uani 1 1 d . . . . .
H77 H 0.6208 0.6081 0.4273 0.032 Uiso 1 1 calc R U . . .
C78 C 0.6151(3) 0.6144(3) 0.36954(13) 0.0269(12) Uani 1 1 d . . . . .
C79 C 0.6335(3) 0.6587(3) 0.34583(15) 0.0320(13) Uani 1 1 d . . . . .
H79 H 0.6152 0.7032 0.3455 0.038 Uiso 1 1 calc R U . . .
C80 C 0.6778(3) 0.6390(3) 0.32273(15) 0.0360(14) Uani 1 1 d . . . . .
H80 H 0.6890 0.6694 0.3070 0.043 Uiso 1 1 calc R U . . .
C81 C 0.7058(3) 0.5722(3) 0.32341(16) 0.0367(14) Uani 1 1 d . . . . .
C82 C 0.6894(4) 0.5285(4) 0.34731(17) 0.0463(18) Uani 1 1 d . . . . .
H82 H 0.7094 0.4848 0.3481 0.056 Uiso 1 1 calc R U . . .
C83 C 0.6442(4) 0.5480(3) 0.36995(17) 0.0427(17) Uani 1 1 d . . . . .
H83 H 0.6328 0.5172 0.3856 0.051 Uiso 1 1 calc R U . . .
C84 C 0.7574(4) 0.5870(4) 0.27373(17) 0.056(2) Uani 1 1 d . . . . .
H84A H 0.7132 0.5897 0.2638 0.083 Uiso 1 1 calc R U . . .
H84B H 0.7898 0.5644 0.2604 0.083 Uiso 1 1 calc R U . . .
H84C H 0.7736 0.6327 0.2783 0.083 Uiso 1 1 calc R U . . .
C85 C 0.5968(3) 0.1869(3) 0.39583(13) 0.0260(12) Uani 1 1 d . . . . .
C86 C 0.6405(3) 0.2439(3) 0.39526(14) 0.0308(13) Uani 1 1 d . . . . .
H86 H 0.6413 0.2723 0.3780 0.037 Uiso 1 1 calc R U . . .
C87 C 0.6825(3) 0.2586(3) 0.41973(16) 0.0364(15) Uani 1 1 d . . . . .
H87 H 0.7106 0.2976 0.4193 0.044 Uiso 1 1 calc R U . . .
C88 C 0.6831(3) 0.2152(3) 0.44535(15) 0.0336(14) Uani 1 1 d . . . . .
C89 C 0.6419(3) 0.1555(3) 0.44546(14) 0.0337(14) Uani 1 1 d . . . . .
H89 H 0.6433 0.1252 0.4620 0.040 Uiso 1 1 calc R U . . .
C90 C 0.5991(3) 0.1422(3) 0.42075(14) 0.0310(13) Uani 1 1 d . . . . .
H90 H 0.5715 0.1028 0.4208 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7628(4) 0.2885(4) 0.4718(2) 0.058(2) Uani 1 1 d . . . . .
H91A H 0.7964 0.2884 0.4556 0.087 Uiso 1 1 calc R U . . .
H91B H 0.7860 0.2917 0.4912 0.087 Uiso 1 1 calc R U . . .
H91C H 0.7324 0.3273 0.4693 0.087 Uiso 1 1 calc R U . . .
C92 C 0.5603(3) 0.1847(3) 0.34364(13) 0.0247(12) Uani 1 1 d . . . . .
H92 H 0.6033 0.1997 0.3368 0.030 Uiso 1 1 calc R U . . .
C93 C 0.5023(3) 0.1709(3) 0.32241(13) 0.0254(12) Uani 1 1 d . . . . .
C94 C 0.5055(3) 0.1655(3) 0.29080(13) 0.0311(13) Uani 1 1 d . . . . .
H94 H 0.5459 0.1757 0.2802 0.037 Uiso 1 1 calc R U . . .
C95 C 0.4465(3) 0.1443(3) 0.27556(14) 0.0345(14) Uani 1 1 d . . . . .
H95 H 0.4476 0.1386 0.2544 0.041 Uiso 1 1 calc R U . . .
C96 C 0.3858(3) 0.1314(3) 0.29147(14) 0.0321(13) Uani 1 1 d . . . . .
H96 H 0.3466 0.1158 0.2812 0.039 Uiso 1 1 calc R U . . .
C97 C 0.3846(3) 0.1423(3) 0.32310(13) 0.0242(11) Uani 1 1 d . . . . .
C98 C 0.3248(3) 0.1390(3) 0.34368(13) 0.0245(12) Uani 1 1 d . . . . .
H98 H 0.2817 0.1232 0.3373 0.029 Uiso 1 1 calc R U . . .
C99 C 0.2866(3) 0.1603(3) 0.39494(12) 0.0229(11) Uani 1 1 d . . . . .
C100 C 0.2426(3) 0.1050(3) 0.40128(14) 0.0308(13) Uani 1 1 d . . . . .
H100 H 0.2411 0.0671 0.3881 0.037 Uiso 1 1 calc R U . . .
C101 C 0.2013(3) 0.1067(3) 0.42702(13) 0.0308(13) Uani 1 1 d . . . . .
H101 H 0.1722 0.0696 0.4313 0.037 Uiso 1 1 calc R U . . .
C102 C 0.2027(3) 0.1633(3) 0.44669(13) 0.0278(12) Uani 1 1 d . . . . .
C103 C 0.2429(3) 0.2204(3) 0.43951(14) 0.0296(13) Uani 1 1 d . . . . .
H103 H 0.2418 0.2596 0.4518 0.035 Uiso 1 1 calc R U . . .
C104 C 0.2846(3) 0.2180(3) 0.41376(14) 0.0271(12) Uani 1 1 d . . . . .
H104 H 0.3119 0.2560 0.4090 0.033 Uiso 1 1 calc R U . . .
C105 C 0.1727(4) 0.2110(4) 0.49554(14) 0.0419(16) Uani 1 1 d . . . . .
H10A H 0.2207 0.2116 0.5011 0.063 Uiso 1 1 calc R U . . .
H10B H 0.1454 0.1996 0.5133 0.063 Uiso 1 1 calc R U . . .
H10C H 0.1595 0.2558 0.4881 0.063 Uiso 1 1 calc R U . . .
C106 C 0.4587(3) 0.3234(3) 0.36374(12) 0.0236(11) Uani 1 1 d . . . . .
C107 C 0.4101(3) 0.3256(3) 0.34039(15) 0.0321(13) Uani 1 1 d . . . . .
H107 H 0.3707 0.2981 0.3415 0.039 Uiso 1 1 calc R U . . .
C108 C 0.4200(4) 0.3680(3) 0.31559(15) 0.0370(15) Uani 1 1 d . . . . .
H108 H 0.3868 0.3698 0.3002 0.044 Uiso 1 1 calc R U . . .
C109 C 0.4786(4) 0.4081(3) 0.31333(14) 0.0353(15) Uani 1 1 d . . . . .
C110 C 0.5280(3) 0.4067(3) 0.33641(15) 0.0367(15) Uani 1 1 d . . . . .
H110 H 0.5680 0.4331 0.3347 0.044 Uiso 1 1 calc R U . . .
C111 C 0.5170(3) 0.3651(3) 0.36220(14) 0.0319(13) Uani 1 1 d . . . . .
H111 H 0.5487 0.3653 0.3783 0.038 Uiso 1 1 calc R U . . .
C112 C 0.5502(4) 0.4806(4) 0.28197(19) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.5598 0.5129 0.2981 0.094 Uiso 1 1 calc R U . . .
H11B H 0.5487 0.5045 0.2627 0.094 Uiso 1 1 calc R U . . .
H11C H 0.5860 0.4462 0.2814 0.094 Uiso 1 1 calc R U . . .
C113 C 0.4610(3) 0.2894(3) 0.41611(13) 0.0247(12) Uani 1 1 d . . . . .
H113 H 0.4760 0.3329 0.4223 0.030 Uiso 1 1 calc R U . . .
C114 C 0.4493(3) 0.2329(3) 0.43799(13) 0.0265(12) Uani 1 1 d . . . . .
C115 C 0.4439(3) 0.2380(3) 0.46973(14) 0.0344(14) Uani 1 1 d . . . . .
H115 H 0.4540 0.2793 0.4797 0.041 Uiso 1 1 calc R U . . .
C116 C 0.4231(3) 0.1800(4) 0.48623(14) 0.0367(15) Uani 1 1 d . . . . .
H116 H 0.4170 0.1829 0.5074 0.044 Uiso 1 1 calc R U . . .
C117 C 0.4117(3) 0.1189(3) 0.47146(14) 0.0342(14) Uani 1 1 d . . . . .
H117 H 0.3974 0.0801 0.4824 0.041 Uiso 1 1 calc R U . . .
C118 C 0.4215(3) 0.1149(3) 0.43981(13) 0.0265(12) Uani 1 1 d . . . . .
C119 C 0.4165(3) 0.0542(3) 0.42024(13) 0.0255(12) Uani 1 1 d . . . . .
H119 H 0.4019 0.0116 0.4277 0.031 Uiso 1 1 calc R U . . .
C120 C 0.4279(3) 0.0104(3) 0.36977(13) 0.0267(12) Uani 1 1 d . . . . .
C121 C 0.3698(3) -0.0307(3) 0.36696(15) 0.0315(13) Uani 1 1 d . . . . .
H121 H 0.3354 -0.0279 0.3818 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3617(3) -0.0757(3) 0.34258(15) 0.0309(13) Uani 1 1 d . . . . .
H122 H 0.3224 -0.1032 0.3411 0.037 Uiso 1 1 calc R U . . .
C123 C 0.4125(3) -0.0794(3) 0.32034(14) 0.0279(12) Uani 1 1 d . . . . .
C124 C 0.4725(3) -0.0399(3) 0.32313(14) 0.0282(13) Uani 1 1 d . . . . .
H124 H 0.5074 -0.0441 0.3086 0.034 Uiso 1 1 calc R U . . .
C125 C 0.4802(3) 0.0052(3) 0.34735(13) 0.0252(12) Uani 1 1 d . . . . .
H125 H 0.5199 0.0322 0.3489 0.030 Uiso 1 1 calc R U . . .
C126 C 0.3506(3) -0.1663(3) 0.29275(17) 0.0400(15) Uani 1 1 d . . . . .
H12A H 0.3504 -0.1963 0.3103 0.060 Uiso 1 1 calc R U . . .
H12B H 0.3539 -0.1935 0.2744 0.060 Uiso 1 1 calc R U . . .
H12C H 0.3087 -0.1398 0.2923 0.060 Uiso 1 1 calc R U . . .
C127 C 0.3361(3) 0.1133(3) 0.64131(12) 0.0214(11) Uani 1 1 d . . . . .
C128 C 0.3504(3) 0.0723(3) 0.66638(13) 0.0254(12) Uani 1 1 d . . . . .
H128 H 0.3258 0.0315 0.6692 0.030 Uiso 1 1 calc R U . . .
C129 C 0.4009(3) 0.0909(3) 0.68747(13) 0.0271(12) Uani 1 1 d . . . . .
H129 H 0.4101 0.0630 0.7044 0.032 Uiso 1 1 calc R U . . .
C130 C 0.4372(3) 0.1512(3) 0.68286(14) 0.0281(13) Uani 1 1 d . . . . .
C131 C 0.4234(3) 0.1933(3) 0.65805(15) 0.0363(15) Uani 1 1 d . . . . .
H131 H 0.4482 0.2341 0.6553 0.044 Uiso 1 1 calc R U . . .
C132 C 0.3726(3) 0.1747(3) 0.63732(14) 0.0333(13) Uani 1 1 d . . . . .
H132 H 0.3628 0.2032 0.6207 0.040 Uiso 1 1 calc R U . . .
C133 C 0.4901(4) 0.1449(4) 0.73174(15) 0.0472(18) Uani 1 1 d . . . . .
H13A H 0.4469 0.1549 0.7417 0.071 Uiso 1 1 calc R U . . .
H13B H 0.5272 0.1652 0.7433 0.071 Uiso 1 1 calc R U . . .
H13C H 0.4965 0.0958 0.7306 0.071 Uiso 1 1 calc R U . . .
C134 C 0.2969(3) 0.0969(3) 0.59112(12) 0.0215(11) Uani 1 1 d . . . . .
H134 H 0.3393 0.1127 0.5839 0.026 Uiso 1 1 calc R U . . .
C135 C 0.2414(3) 0.0762(3) 0.57019(13) 0.0230(11) Uani 1 1 d . . . . .
C136 C 0.2454(3) 0.0712(3) 0.53835(13) 0.0291(13) Uani 1 1 d . . . . .
H136 H 0.2857 0.0835 0.5281 0.035 Uiso 1 1 calc R U . . .
C137 C 0.1886(3) 0.0478(3) 0.52230(13) 0.0285(13) Uani 1 1 d . . . . .
H137 H 0.1905 0.0432 0.5011 0.034 Uiso 1 1 calc R U . . .
C138 C 0.1290(3) 0.0315(3) 0.53790(13) 0.0312(13) Uani 1 1 d . . . . .
H138 H 0.0902 0.0161 0.5273 0.037 Uiso 1 1 calc R U . . .
C139 C 0.1271(3) 0.0381(3) 0.56995(13) 0.0231(11) Uani 1 1 d . . . . .
C140 C 0.0714(3) 0.0183(3) 0.59026(12) 0.0237(11) Uani 1 1 d . . . . .
H140 H 0.0295 0.0019 0.5827 0.028 Uiso 1 1 calc R U . . .
C141 C 0.0322(3) -0.0024(3) 0.64001(12) 0.0223(11) Uani 1 1 d . . . . .
C142 C -0.0005(3) -0.0652(3) 0.63336(13) 0.0305(13) Uani 1 1 d . . . . .
H142 H 0.0110 -0.0897 0.6157 0.037 Uiso 1 1 calc R U . . .
C143 C -0.0507(3) -0.0909(3) 0.65357(15) 0.0339(14) Uani 1 1 d . . . . .
H143 H -0.0722 -0.1329 0.6495 0.041 Uiso 1 1 calc R U . . .
C144 C -0.0680(3) -0.0537(3) 0.67954(14) 0.0298(13) Uani 1 1 d . . . . .
C145 C -0.0337(3) 0.0071(3) 0.68654(14) 0.0286(13) Uani 1 1 d . . . . .
H145 H -0.0439 0.0308 0.7046 0.034 Uiso 1 1 calc R U . . .
C146 C 0.0159(3) 0.0323(3) 0.66649(13) 0.0255(12) Uani 1 1 d . . . . .
H146 H 0.0386 0.0735 0.6711 0.031 Uiso 1 1 calc R U . . .
C147 C -0.1195(4) -0.0686(4) 0.72890(14) 0.0380(15) Uani 1 1 d . . . . .
H14A H -0.0768 -0.0858 0.7372 0.057 Uiso 1 1 calc R U . . .
H14B H -0.1576 -0.0920 0.7384 0.057 Uiso 1 1 calc R U . . .
H14C H -0.1229 -0.0199 0.7328 0.057 Uiso 1 1 calc R U . . .
C148 C 0.1163(3) 0.2144(3) 0.61996(13) 0.0241(11) Uani 1 1 d . . . . .
C149 C 0.0564(3) 0.2510(3) 0.62793(14) 0.0285(12) Uani 1 1 d . . . . .
H149 H 0.0345 0.2418 0.6465 0.034 Uiso 1 1 calc R U . . .
C150 C 0.0299(3) 0.3001(3) 0.60871(13) 0.0298(13) Uani 1 1 d . . . . .
H150 H -0.0097 0.3242 0.6143 0.036 Uiso 1 1 calc R U . . .
C151 C 0.0619(3) 0.3143(3) 0.58062(13) 0.0274(12) Uani 1 1 d . . . . .
C152 C 0.1205(3) 0.2781(3) 0.57233(14) 0.0304(13) Uani 1 1 d . . . . .
H152 H 0.1422 0.2874 0.5537 0.036 Uiso 1 1 calc R U . . .
C153 C 0.1471(3) 0.2277(3) 0.59190(13) 0.0276(12) Uani 1 1 d . . . . .
H153 H 0.1860 0.2027 0.5860 0.033 Uiso 1 1 calc R U . . .
C154 C 0.0401(4) 0.3622(3) 0.53121(14) 0.0370(15) Uani 1 1 d . . . . .
H15A H 0.0879 0.3652 0.5254 0.055 Uiso 1 1 calc R U . . .
H15B H 0.0149 0.3994 0.5219 0.055 Uiso 1 1 calc R U . . .
H15C H 0.0215 0.3188 0.5244 0.055 Uiso 1 1 calc R U . . .
C155 C 0.1430(3) 0.1723(3) 0.66873(13) 0.0238(11) Uani 1 1 d . . . . .
H155 H 0.1278 0.2139 0.6771 0.029 Uiso 1 1 calc R U . . .
C156 C 0.1654(3) 0.1162(3) 0.68824(13) 0.0233(11) Uani 1 1 d . . . . .
C157 C 0.1683(3) 0.1187(3) 0.72032(13) 0.0279(12) Uani 1 1 d . . . . .
H157 H 0.1551 0.1584 0.7309 0.033 Uiso 1 1 calc R U . . .
C158 C 0.1910(3) 0.0613(3) 0.73600(14) 0.0335(14) Uani 1 1 d . . . . .
H158 H 0.1943 0.0622 0.7573 0.040 Uiso 1 1 calc R U . . .
C159 C 0.2090(3) 0.0022(3) 0.71986(14) 0.0306(13) Uani 1 1 d . . . . .
H159 H 0.2240 -0.0371 0.7303 0.037 Uiso 1 1 calc R U . . .
C160 C 0.2045(3) 0.0021(3) 0.68821(13) 0.0239(11) Uani 1 1 d . . . . .
C161 C 0.2218(3) -0.0554(3) 0.66805(13) 0.0250(12) Uani 1 1 d . . . . .
H161 H 0.2375 -0.0972 0.6760 0.030 Uiso 1 1 calc R U . . .
C162 C 0.2343(3) -0.1002(3) 0.61806(13) 0.0221(11) Uani 1 1 d . . . . .
C163 C 0.1922(3) -0.1121(3) 0.59304(13) 0.0249(12) Uani 1 1 d . . . . .
H163 H 0.1524 -0.0858 0.5905 0.030 Uiso 1 1 calc R U . . .
C164 C 0.2083(3) -0.1622(3) 0.57170(14) 0.0288(13) Uani 1 1 d . . . . .
H164 H 0.1797 -0.1693 0.5548 0.035 Uiso 1 1 calc R U . . .
C165 C 0.2673(3) -0.2018(3) 0.57553(14) 0.0292(13) Uani 1 1 d . . . . .
C166 C 0.3106(3) -0.1898(3) 0.60079(14) 0.0310(13) Uani 1 1 d . . . . .
H166 H 0.3509 -0.2156 0.6032 0.037 Uiso 1 1 calc R U . . .
C167 C 0.2937(3) -0.1398(3) 0.62201(13) 0.0268(12) Uani 1 1 d . . . . .
H167 H 0.3219 -0.1324 0.6390 0.032 Uiso 1 1 calc R U . . .
C168 C 0.2565(4) -0.2543(4) 0.52623(15) 0.0421(16) Uani 1 1 d . . . . .
H16A H 0.2071 -0.2528 0.5280 0.063 Uiso 1 1 calc R U . . .
H16B H 0.2700 -0.2956 0.5156 0.063 Uiso 1 1 calc R U . . .
H16C H 0.2722 -0.2146 0.5150 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51629(7) 0.78938(7) 0.55835(3) 0.0266(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60016(8) 0.43281(8) 0.45507(3) 0.0315(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32741(7) 0.29053(7) 0.55597(3) 0.0288(3) Uani 1 1 d . . . . .
Cl4 Cl -0.05466(7) 0.20522(7) 0.70882(3) 0.0268(3) Uani 1 1 d . . . . .
Cl5 Cl 0.41793(7) -0.10795(7) 0.70600(3) 0.0268(3) Uani 1 1 d . . . . .
Cl6 Cl -0.08625(7) -0.28180(7) 0.70859(3) 0.0300(3) Uani 1 1 d . . . . .
Cl7 Cl -0.15095(7) 0.30694(8) 0.55819(3) 0.0309(3) Uani 1 1 d . . . . .
Cl8 Cl 0.01014(7) -0.18390(7) 0.55540(3) 0.0272(3) Uani 1 1 d . . . . .
Co1 Co 0.94849(4) 0.68636(3) 0.38247(2) 0.02117(15) Uani 1 1 d . . . . .
Co2 Co 0.46482(4) 0.67349(4) 0.38485(2) 0.02129(15) Uani 1 1 d . . . . .
Co3 Co 0.44178(4) 0.16771(4) 0.38076(2) 0.02216(15) Uani 1 1 d . . . . .
Co4 Co 0.18217(3) 0.05955(3) 0.62872(2) 0.02003(14) Uani 1 1 d . . . . .
N1 N 1.0536(2) 0.6775(2) 0.37227(11) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.9460(2) 0.6900(2) 0.33958(11) 0.0214(10) Uani 1 1 d . . . . .
N3 N 0.8427(2) 0.6960(2) 0.37489(10) 0.0245(10) Uani 1 1 d . . . . .
N4 N 0.9442(2) 0.7918(2) 0.39169(11) 0.0242(10) Uani 1 1 d . . . . .
N5 N 0.9500(2) 0.6870(2) 0.42553(11) 0.0187(9) Uani 1 1 d . . . . .
N6 N 0.9563(2) 0.5806(2) 0.39172(11) 0.0240(10) Uani 1 1 d . . . . .
N7 N 0.4986(2) 0.7814(2) 0.37810(11) 0.0258(10) Uani 1 1 d . . . . .
N8 N 0.4679(2) 0.6803(2) 0.34114(11) 0.0228(10) Uani 1 1 d . . . . .
N9 N 0.4300(2) 0.5724(2) 0.37119(11) 0.0255(10) Uani 1 1 d . . . . .
N10 N 0.3632(2) 0.7039(2) 0.39636(10) 0.0238(10) Uani 1 1 d . . . . .
N11 N 0.4674(2) 0.6683(2) 0.42844(10) 0.0196(9) Uani 1 1 d . . . . .
N12 N 0.5665(2) 0.6367(2) 0.39210(11) 0.0266(10) Uani 1 1 d . . . . .
N13 N 0.5471(2) 0.1745(2) 0.37223(10) 0.0225(10) Uani 1 1 d . . . . .
N14 N 0.4430(2) 0.1616(2) 0.33799(11) 0.0208(10) Uani 1 1 d . . . . .
N15 N 0.3369(2) 0.1597(2) 0.37130(11) 0.0239(10) Uani 1 1 d . . . . .
N16 N 0.4492(2) 0.2745(2) 0.38793(11) 0.0248(10) Uani 1 1 d . . . . .
N17 N 0.4384(2) 0.1722(2) 0.42391(11) 0.0224(10) Uani 1 1 d . . . . .
N18 N 0.4336(2) 0.0632(2) 0.39188(11) 0.0252(10) Uani 1 1 d . . . . .
N19 N 0.2841(2) 0.0921(2) 0.62010(10) 0.0207(9) Uani 1 1 d . . . . .
N20 N 0.1838(2) 0.0594(2) 0.58529(11) 0.0193(10) Uani 1 1 d . . . . .
N21 N 0.0823(2) 0.0242(2) 0.61948(11) 0.0227(10) Uani 1 1 d . . . . .
N22 N 0.1447(2) 0.1630(2) 0.63937(10) 0.0219(9) Uani 1 1 d . . . . .
N23 N 0.1830(2) 0.0590(2) 0.67268(11) 0.0195(10) Uani 1 1 d . . . . .
N24 N 0.2146(2) -0.0466(2) 0.63887(11) 0.0233(10) Uani 1 1 d . . . . .
O1 O 1.2390(2) 0.6314(2) 0.46751(10) 0.0319(9) Uani 1 1 d . . . . .
O2 O 0.6765(2) 0.7169(3) 0.47806(11) 0.0437(12) Uani 1 1 d . . . . .
O3 O 0.9249(2) 0.9607(2) 0.28887(9) 0.0348(10) Uani 1 1 d . . . . .
O4 O 0.9924(2) 0.3986(2) 0.29416(9) 0.0306(9) Uani 1 1 d . . . . .
O5 O 0.5654(2) 0.9800(2) 0.46618(11) 0.0425(11) Uani 1 1 d . . . . .
O6 O 0.3103(2) 0.3750(2) 0.44694(10) 0.0423(11) Uani 1 1 d . . . . .
O7 O 0.1546(2) 0.7960(2) 0.31809(10) 0.0348(10) Uani 1 1 d . . . . .
O8 O 0.7509(3) 0.5485(3) 0.30144(12) 0.0544(14) Uani 1 1 d . . . . .
O9 O 0.7230(2) 0.2250(3) 0.47069(11) 0.0477(12) Uani 1 1 d . . . . .
O10 O 0.1614(2) 0.1604(2) 0.47204(9) 0.0352(10) Uani 1 1 d . . . . .
O11 O 0.4850(3) 0.4478(3) 0.28751(11) 0.0515(13) Uani 1 1 d . . . . .
O12 O 0.4088(2) -0.1205(2) 0.29458(10) 0.0360(10) Uani 1 1 d . . . . .
O13 O 0.4896(2) 0.1725(2) 0.70214(11) 0.0414(11) Uani 1 1 d . . . . .
O14 O -0.1210(2) -0.0804(3) 0.69663(10) 0.0402(11) Uani 1 1 d . . . . .
O15 O 0.0343(2) 0.3670(2) 0.56402(9) 0.0358(10) Uani 1 1 d . . . . .
O16 O 0.2867(2) -0.2540(2) 0.55612(10) 0.0363(10) Uani 1 1 d . . . . .
O17 O 0.5693(2) 0.8391(2) 0.55173(12) 0.0438(11) Uani 1 1 d . . . . .
O18 O 0.4898(3) 0.8011(2) 0.58885(10) 0.0436(11) Uani 1 1 d . . . . .
O19 O 0.5459(2) 0.7206(2) 0.55670(10) 0.0343(10) Uani 1 1 d . . . . .
O20 O 0.4625(3) 0.7956(3) 0.53625(12) 0.0521(14) Uani 1 1 d . . . . .
O21 O 0.5717(3) 0.4967(2) 0.46526(11) 0.0440(12) Uani 1 1 d . . . . .
O22 O 0.5960(4) 0.4273(3) 0.42280(12) 0.085(2) Uani 1 1 d . . . . .
O23 O 0.5608(4) 0.3776(3) 0.46745(15) 0.087(2) Uani 1 1 d . . . . .
O24 O 0.6684(3) 0.4289(5) 0.4646(2) 0.135(4) Uani 1 1 d . . . . .
O25 O 0.3877(2) 0.3021(3) 0.53801(11) 0.0441(12) Uani 1 1 d . . . . .
O26 O 0.2738(3) 0.3376(3) 0.54687(12) 0.0589(15) Uani 1 1 d . . . . .
O27 O 0.3047(3) 0.2208(3) 0.55114(13) 0.0551(14) Uani 1 1 d . . . . .
O28 O 0.3429(3) 0.3005(3) 0.58808(10) 0.0504(13) Uani 1 1 d . . . . .
O29 O 0.0181(2) 0.1911(3) 0.71131(11) 0.0443(12) Uani 1 1 d . . . . .
O30 O -0.0926(2) 0.1490(2) 0.72225(11) 0.0439(12) Uani 1 1 d . . . . .
O31 O -0.0725(2) 0.2123(3) 0.67690(10) 0.0443(12) Uani 1 1 d . . . . .
O32 O -0.0704(2) 0.2681(2) 0.72490(10) 0.0383(11) Uani 1 1 d . . . . .
O33 O 0.4710(2) -0.0607(3) 0.71574(11) 0.0438(12) Uani 1 1 d . . . . .
O34 O 0.3518(2) -0.0749(2) 0.70828(11) 0.0425(11) Uani 1 1 d . . . . .
O35 O 0.4297(3) -0.1287(3) 0.67492(10) 0.0514(13) Uani 1 1 d . . . . .
O36 O 0.4192(3) -0.1669(2) 0.72588(10) 0.0418(11) Uani 1 1 d . . . . .
O37 O -0.0846(3) -0.2264(3) 0.72990(12) 0.0606(16) Uani 1 1 d . . . . .
O38 O -0.0726(3) -0.2586(3) 0.67776(11) 0.0514(13) Uani 1 1 d . . . . .
O39 O -0.1529(3) -0.3142(3) 0.70926(12) 0.0516(13) Uani 1 1 d . . . . .
O40 O -0.0352(3) -0.3320(3) 0.71726(11) 0.0514(13) Uani 1 1 d . . . . .
O41 O -0.0907(3) 0.2686(3) 0.55170(15) 0.0698(17) Uani 1 1 d . . . . .
O42 O -0.1435(4) 0.3736(3) 0.54482(19) 0.092(2) Uani 1 1 d . . . . .
O43 O -0.2086(3) 0.2698(4) 0.54618(14) 0.080(2) Uani 1 1 d . . . . .
O44 O -0.1574(4) 0.3112(4) 0.59053(13) 0.085(2) Uani 1 1 d . . . . .
O45 O 0.0368(3) -0.1141(2) 0.55297(11) 0.0431(11) Uani 1 1 d . . . . .
O46 O -0.0549(2) -0.1880(3) 0.54002(12) 0.0529(14) Uani 1 1 d . . . . .
O47 O 0.0027(3) -0.2014(3) 0.58708(10) 0.0525(14) Uani 1 1 d . . . . .
O48 O 0.0581(2) -0.2308(2) 0.54092(11) 0.0402(11) 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 C6 1.381(8) . ?
C1 C2 1.394(7) . ?
C1 N1 1.422(7) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 O1 1.379(7) . ?
C4 C5 1.376(8) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.436(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.288(7) . ?
C8 C9 1.459(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.352(7) . ?
C9 C10 1.396(8) . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 N2 1.351(7) . ?
C13 C14 1.451(8) . ?
C14 N3 1.290(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(8) . ?
C15 C20 1.383(8) . ?
C15 N3 1.420(7) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C18 O2 1.365(7) . ?
C18 C19 1.392(9) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O2 1.437(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.379(8) . ?
C22 C27 1.383(8) . ?
C22 N4 1.436(7) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9300 . ?
C25 O3 1.380(7) . ?
C25 C26 1.386(8) . ?
C26 C27 1.393(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O3 1.441(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.284(7) . ?
C29 C30 1.458(8) . ?
C29 H29 0.9300 . ?
C30 N5 1.336(7) . ?
C30 C31 1.394(8) . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(8) . ?
C33 H33 0.9300 . ?
C34 N5 1.350(7) . ?
C34 C35 1.466(7) . ?
C35 N6 1.288(7) . ?
C35 H35 0.9300 . ?
C36 C41 1.387(7) . ?
C36 C37 1.395(8) . ?
C36 N6 1.422(7) . ?
C37 C38 1.392(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(8) . ?
C38 H38 0.9300 . ?
C39 O4 1.373(6) . ?
C39 C40 1.402(8) . ?
C40 C41 1.383(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O4 1.445(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.392(8) . ?
C43 C44 1.385(8) . ?
C43 N7 1.426(7) . ?
C44 C45 1.391(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(9) . ?
C45 H45 0.9300 . ?
C46 O5 1.365(7) . ?
C46 C47 1.383(8) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O5 1.432(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N7 1.286(7) . ?
C50 C51 1.446(8) . ?
C50 H50 0.9300 . ?
C51 N8 1.351(7) . ?
C51 C52 1.389(8) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.384(8) . ?
C54 H54 0.9300 . ?
C55 N8 1.346(7) . ?
C55 C56 1.465(8) . ?
C56 N9 1.302(7) . ?
C56 H56 0.9300 . ?
C57 C62 1.397(8) . ?
C57 C58 1.395(8) . ?
C57 N9 1.414(7) . ?
C58 C59 1.376(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.392(8) . ?
C59 H59 0.9300 . ?
C60 O6 1.359(7) . ?
C60 C61 1.387(8) . ?
C61 C62 1.392(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 O6 1.428(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.388(7) . ?
C64 C69 1.394(8) . ?
C64 N10 1.427(7) . ?
C65 C66 1.381(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(8) . ?
C66 H66 0.9300 . ?
C67 O7 1.373(7) . ?
C67 C68 1.401(8) . ?
C68 C69 1.382(8) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 O7 1.425(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N10 1.284(7) . ?
C71 C72 1.459(7) . ?
C71 H71 0.9300 . ?
C72 N11 1.337(7) . ?
C72 C73 1.397(8) . ?
C73 C74 1.387(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.375(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.401(8) . ?
C75 H75 0.9300 . ?
C76 N11 1.345(7) . ?
C76 C77 1.446(8) . ?
C77 N12 1.285(7) . ?
C77 H77 0.9300 . ?
C78 C79 1.388(8) . ?
C78 C83 1.402(8) . ?
C78 N12 1.426(7) . ?
C79 C80 1.375(9) . ?
C79 H79 0.9300 . ?
C80 C81 1.400(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.378(9) . ?
C81 O8 1.374(8) . ?
C82 C83 1.370(10) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 O8 1.423(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.389(8) . ?
C85 C90 1.388(8) . ?
C85 N13 1.427(7) . ?
C86 C87 1.369(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.396(9) . ?
C87 H87 0.9300 . ?
C88 O9 1.360(7) . ?
C88 C89 1.403(9) . ?
C89 C90 1.381(9) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 O9 1.450(9) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 N13 1.286(7) . ?
C92 C93 1.478(8) . ?
C92 H92 0.9300 . ?
C93 N14 1.345(7) . ?
C93 C94 1.382(8) . ?
C94 C95 1.382(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.386(9) . ?
C95 H95 0.9300 . ?
C96 C97 1.393(8) . ?
C96 H96 0.9300 . ?
C97 N14 1.354(7) . ?
C97 C98 1.465(8) . ?
C98 N15 1.289(7) . ?
C98 H98 0.9300 . ?
C99 C104 1.386(8) . ?
C99 C100 1.394(8) . ?
C99 N15 1.417(7) . ?
C100 C101 1.377(8) . ?
C100 H100 0.9300 . ?
C101 C102 1.390(8) . ?
C101 H101 0.9300 . ?
C102 O10 1.364(7) . ?
C102 C103 1.386(8) . ?
C103 C104 1.382(8) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 O10 1.433(7) . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 C107 1.385(8) . ?
C106 C111 1.388(8) . ?
C106 N16 1.428(7) . ?
C107 C108 1.369(9) . ?
C107 H107 0.9300 . ?
C108 C109 1.377(10) . ?
C108 H108 0.9300 . ?
C109 O11 1.367(7) . ?
C109 C110 1.387(9) . ?
C110 C111 1.398(9) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 O11 1.432(10) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 N16 1.281(7) . ?
C113 C114 1.467(8) . ?
C113 H113 0.9300 . ?
C114 N17 1.341(7) . ?
C114 C115 1.389(8) . ?
C115 C116 1.392(9) . ?
C115 H115 0.9300 . ?
C116 C117 1.364(9) . ?
C116 H116 0.9300 . ?
C117 C118 1.393(8) . ?
C117 H117 0.9300 . ?
C118 N17 1.347(7) . ?
C118 C119 1.454(8) . ?
C119 N18 1.290(7) . ?
C119 H119 0.9300 . ?
C120 C121 1.381(8) . ?
C120 N18 1.409(7) . ?
C120 C125 1.410(8) . ?
C121 C122 1.382(9) . ?
C121 H121 0.9300 . ?
C122 C123 1.381(8) . ?
C122 H122 0.9300 . ?
C123 O12 1.377(7) . ?
C123 C124 1.394(8) . ?
C124 C125 1.377(8) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 O12 1.434(7) . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 C128 1.378(7) . ?
C127 C132 1.393(8) . ?
C127 N19 1.425(7) . ?
C128 C129 1.388(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.377(8) . ?
C129 H129 0.9300 . ?
C130 C131 1.379(9) . ?
C130 O13 1.378(7) . ?
C131 C132 1.382(8) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 O13 1.394(8) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C134 N19 1.289(7) . ?
C134 C135 1.464(7) . ?
C134 H134 0.9300 . ?
C135 N20 1.334(7) . ?
C135 C136 1.392(8) . ?
C136 C137 1.378(8) . ?
C136 H136 0.9300 . ?
C137 C138 1.374(9) . ?
C137 H137 0.9300 . ?
C138 C139 1.402(8) . ?
C138 H138 0.9300 . ?
C139 N20 1.348(7) . ?
C139 C140 1.446(8) . ?
C140 N21 1.295(7) . ?
C140 H140 0.9300 . ?
C141 C146 1.371(8) . ?
C141 C142 1.400(8) . ?
C141 N21 1.417(7) . ?
C142 C143 1.400(9) . ?
C142 H142 0.9300 . ?
C143 C144 1.382(9) . ?
C143 H143 0.9300 . ?
C144 O14 1.367(7) . ?
C144 C145 1.384(8) . ?
C145 C146 1.387(8) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
C147 O14 1.424(7) . ?
C147 H14A 0.9600 . ?
C147 H14B 0.9600 . ?
C147 H14C 0.9600 . ?
C148 C153 1.384(8) . ?
C148 C149 1.402(8) . ?
C148 N22 1.415(7) . ?
C149 C150 1.365(8) . ?
C149 H149 0.9300 . ?
C150 C151 1.398(8) . ?
C150 H150 0.9300 . ?
C151 O15 1.359(7) . ?
C151 C152 1.379(8) . ?
C152 C153 1.395(8) . ?
C152 H152 0.9300 . ?
C153 H153 0.9300 . ?
C154 O15 1.436(7) . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C155 N22 1.291(7) . ?
C155 C156 1.444(8) . ?
C155 H155 0.9300 . ?
C156 N23 1.342(7) . ?
C156 C157 1.399(8) . ?
C157 C158 1.374(9) . ?
C157 H157 0.9300 . ?
C158 C159 1.388(9) . ?
C158 H158 0.9300 . ?
C159 C160 1.381(8) . ?
C159 H159 0.9300 . ?
C160 N23 1.356(7) . ?
C160 C161 1.457(8) . ?
C161 N24 1.289(7) . ?
C161 H161 0.9300 . ?
C162 C163 1.379(8) . ?
C162 C167 1.390(7) . ?
C162 N24 1.430(7) . ?
C163 C164 1.379(8) . ?
C163 H163 0.9300 . ?
C164 C165 1.385(8) . ?
C164 H164 0.9300 . ?
C165 O16 1.369(7) . ?
C165 C166 1.403(8) . ?
C166 C167 1.377(8) . ?
C166 H166 0.9300 . ?
C167 H167 0.9300 . ?
C168 O16 1.426(8) . ?
C168 H16A 0.9600 . ?
C168 H16B 0.9600 . ?
C168 H16C 0.9600 . ?
Cl1 O20 1.422(4) . ?
Cl1 O17 1.436(5) . ?
Cl1 O18 1.442(5) . ?
Cl1 O19 1.449(4) . ?
Cl2 O24 1.386(6) . ?
Cl2 O22 1.411(5) . ?
Cl2 O23 1.419(6) . ?
Cl2 O21 1.425(5) . ?
Cl3 O25 1.421(5) . ?
Cl3 O26 1.435(5) . ?
Cl3 O27 1.434(5) . ?
Cl3 O28 1.443(5) . ?
Cl4 O32 1.435(4) . ?
Cl4 O29 1.437(4) . ?
Cl4 O30 1.437(5) . ?
Cl4 O31 1.439(4) . ?
Cl5 O36 1.431(4) . ?
Cl5 O35 1.430(5) . ?
Cl5 O34 1.434(4) . ?
Cl5 O33 1.438(5) . ?
Cl6 O37 1.418(5) . ?
Cl6 O39 1.434(5) . ?
Cl6 O40 1.435(5) . ?
Cl6 O38 1.440(5) . ?
Cl7 O41 1.410(5) . ?
Cl7 O44 1.416(5) . ?
Cl7 O42 1.422(6) . ?
Cl7 O43 1.426(5) . ?
Cl8 O46 1.427(5) . ?
Cl8 O47 1.427(4) . ?
Cl8 O48 1.443(4) . ?
Cl8 O45 1.450(4) . ?
Co1 N2 1.869(5) . ?
Co1 N5 1.875(5) . ?
Co1 N3 2.080(5) . ?
Co1 N4 2.081(5) . ?
Co1 N1 2.089(5) . ?
Co1 N6 2.090(5) . ?
Co2 N11 1.901(5) . ?
Co2 N8 1.909(5) . ?
Co2 N10 2.112(5) . ?
Co2 N12 2.116(5) . ?
Co2 N9 2.152(5) . ?
Co2 N7 2.206(5) . ?
Co3 N14 1.866(5) . ?
Co3 N17 1.882(5) . ?
Co3 N13 2.075(4) . ?
Co3 N15 2.076(5) . ?
Co3 N18 2.084(5) . ?
Co3 N16 2.094(5) . ?
Co4 N20 1.891(5) . ?
Co4 N23 1.914(5) . ?
Co4 N21 2.087(4) . ?
Co4 N19 2.103(5) . ?
Co4 N22 2.179(4) . ?
Co4 N24 2.191(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.7(5) . . ?
C6 C1 N1 122.2(5) . . ?
C2 C1 N1 117.9(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
O1 C4 C5 123.9(5) . . ?
O1 C4 C3 115.1(5) . . ?
C5 C4 C3 121.0(6) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 116.1(5) . . ?
N1 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
N2 C9 C10 120.2(5) . . ?
N2 C9 C8 111.6(5) . . ?
C10 C9 C8 128.0(5) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N2 C13 C12 120.3(5) . . ?
N2 C13 C14 112.0(5) . . ?
C12 C13 C14 127.8(5) . . ?
N3 C14 C13 115.9(5) . . ?
N3 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C16 C15 C20 120.2(5) . . ?
C16 C15 N3 118.2(5) . . ?
C20 C15 N3 121.3(5) . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O2 C18 C19 123.8(6) . . ?
O2 C18 C17 116.2(5) . . ?
C19 C18 C17 119.9(5) . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 120.3(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.3(5) . . ?
C23 C22 N4 116.3(5) . . ?
C27 C22 N4 123.0(5) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
O3 C25 C24 123.8(5) . . ?
O3 C25 C26 115.5(5) . . ?
C24 C25 C26 120.7(5) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 C26 119.1(5) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 114.4(5) . . ?
N4 C29 H29 122.8 . . ?
C30 C29 H29 122.8 . . ?
N5 C30 C31 120.6(5) . . ?
N5 C30 C29 112.5(5) . . ?
C31 C30 C29 126.7(5) . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N5 C34 C33 120.6(5) . . ?
N5 C34 C35 112.1(5) . . ?
C33 C34 C35 127.2(5) . . ?
N6 C35 C34 115.4(5) . . ?
N6 C35 H35 122.3 . . ?
C34 C35 H35 122.3 . . ?
C41 C36 C37 120.1(5) . . ?
C41 C36 N6 118.7(5) . . ?
C37 C36 N6 121.0(5) . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
O4 C39 C38 124.3(5) . . ?
O4 C39 C40 115.6(5) . . ?
C38 C39 C40 120.0(5) . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 120.1(5) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.9(5) . . ?
C48 C43 N7 118.7(5) . . ?
C44 C43 N7 122.4(5) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
O5 C46 C47 124.6(6) . . ?
O5 C46 C45 116.2(5) . . ?
C47 C46 C45 119.1(6) . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 121.1(5) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C51 118.1(5) . . ?
N7 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
N8 C51 C52 121.2(5) . . ?
N8 C51 C50 113.9(5) . . ?
C52 C51 C50 124.9(5) . . ?
C53 C52 C51 119.1(6) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
N8 C55 C54 122.2(6) . . ?
N8 C55 C56 112.5(5) . . ?
C54 C55 C56 125.3(6) . . ?
N9 C56 C55 116.7(5) . . ?
N9 C56 H56 121.6 . . ?
C55 C56 H56 121.6 . . ?
C62 C57 C58 120.0(6) . . ?
C62 C57 N9 121.4(5) . . ?
C58 C57 N9 118.5(5) . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
O6 C60 C61 116.6(5) . . ?
O6 C60 C59 124.0(6) . . ?
C61 C60 C59 119.4(6) . . ?
C60 C61 C62 121.3(6) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C61 118.6(6) . . ?
C57 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 118.9(5) . . ?
C65 C64 N10 119.5(5) . . ?
C69 C64 N10 121.6(5) . . ?
C66 C65 C64 121.1(5) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 119.5(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
O7 C67 C66 124.3(5) . . ?
O7 C67 C68 115.0(5) . . ?
C66 C67 C68 120.6(5) . . ?
C69 C68 C67 119.0(5) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C64 120.9(5) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?
O7 C70 H70A 109.5 . . ?
O7 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O7 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N10 C71 C72 117.2(5) . . ?
N10 C71 H71 121.4 . . ?
C72 C71 H71 121.4 . . ?
N11 C72 C73 121.6(5) . . ?
N11 C72 C71 111.9(5) . . ?
C73 C72 C71 126.4(5) . . ?
C74 C73 C72 117.9(6) . . ?
C74 C73 H73 121.1 . . ?
C72 C73 H73 121.1 . . ?
C75 C74 C73 120.3(6) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 119.2(6) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
N11 C76 C75 120.1(6) . . ?
N11 C76 C77 113.0(5) . . ?
C75 C76 C77 126.9(5) . . ?
N12 C77 C76 117.1(5) . . ?
N12 C77 H77 121.4 . . ?
C76 C77 H77 121.4 . . ?
C79 C78 C83 118.2(6) . . ?
C79 C78 N12 119.6(5) . . ?
C83 C78 N12 122.2(5) . . ?
C80 C79 C78 122.2(6) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 118.7(6) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C82 C81 O8 117.8(6) . . ?
C82 C81 C80 119.6(6) . . ?
O8 C81 C80 122.6(6) . . ?
C81 C82 C83 121.4(6) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C82 C83 C78 119.9(6) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
O8 C84 H84A 109.5 . . ?
O8 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O8 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 119.2(6) . . ?
C86 C85 N13 122.0(5) . . ?
C90 C85 N13 118.7(5) . . ?
C87 C86 C85 120.8(6) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 120.1(6) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
O9 C88 C89 115.8(6) . . ?
O9 C88 C87 124.7(6) . . ?
C89 C88 C87 119.5(6) . . ?
C90 C89 C88 119.4(6) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C89 C90 C85 120.8(6) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
O9 C91 H91A 109.5 . . ?
O9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N13 C92 C93 115.2(5) . . ?
N13 C92 H92 122.4 . . ?
C93 C92 H92 122.4 . . ?
N14 C93 C94 122.0(5) . . ?
N14 C93 C92 110.9(5) . . ?
C94 C93 C92 127.0(5) . . ?
C93 C94 C95 117.6(6) . . ?
C93 C94 H94 121.2 . . ?
C95 C94 H94 121.2 . . ?
C94 C95 C96 120.9(6) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C97 C96 C95 118.7(6) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
N14 C97 C96 120.1(5) . . ?
N14 C97 C98 112.2(5) . . ?
C96 C97 C98 127.6(5) . . ?
N15 C98 C97 114.5(5) . . ?
N15 C98 H98 122.8 . . ?
C97 C98 H98 122.8 . . ?
C104 C99 C100 119.0(5) . . ?
C104 C99 N15 117.1(5) . . ?
C100 C99 N15 123.8(5) . . ?
C101 C100 C99 119.8(5) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C100 C101 C102 120.6(6) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
O10 C102 C103 122.9(5) . . ?
O10 C102 C101 117.1(5) . . ?
C103 C102 C101 120.0(5) . . ?
C104 C103 C102 118.9(5) . . ?
C104 C103 H103 120.5 . . ?
C102 C103 H103 120.5 . . ?
C103 C104 C99 121.5(5) . . ?
C103 C104 H104 119.2 . . ?
C99 C104 H104 119.2 . . ?
O10 C105 H10A 109.5 . . ?
O10 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
O10 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C111 119.9(5) . . ?
C107 C106 N16 118.4(5) . . ?
C111 C106 N16 121.6(5) . . ?
C108 C107 C106 120.2(6) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C107 C108 C109 120.6(6) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
O11 C109 C108 116.7(6) . . ?
O11 C109 C110 123.0(6) . . ?
C108 C109 C110 120.2(6) . . ?
C109 C110 C111 119.3(6) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
C106 C111 C110 119.7(6) . . ?
C106 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
O11 C112 H11A 109.5 . . ?
O11 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
O11 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N16 C113 C114 115.3(5) . . ?
N16 C113 H113 122.4 . . ?
C114 C113 H113 122.4 . . ?
N17 C114 C115 120.4(6) . . ?
N17 C114 C113 112.3(5) . . ?
C115 C114 C113 127.2(6) . . ?
C114 C115 C116 118.5(6) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 H115 120.7 . . ?
C117 C116 C115 120.2(6) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C116 C117 C118 119.4(6) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
N17 C118 C117 119.8(6) . . ?
N17 C118 C119 112.3(5) . . ?
C117 C118 C119 127.9(5) . . ?
N18 C119 C118 115.7(5) . . ?
N18 C119 H119 122.1 . . ?
C118 C119 H119 122.1 . . ?
C121 C120 N18 122.8(5) . . ?
C121 C120 C125 118.8(5) . . ?
N18 C120 C125 117.9(5) . . ?
C120 C121 C122 121.5(5) . . ?
C120 C121 H121 119.3 . . ?
C122 C121 H121 119.3 . . ?
C123 C122 C121 119.4(5) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
O12 C123 C122 124.3(5) . . ?
O12 C123 C124 115.5(5) . . ?
C122 C123 C124 120.2(6) . . ?
C125 C124 C123 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C120 119.8(5) . . ?
C124 C125 H125 120.1 . . ?
C120 C125 H125 120.1 . . ?
O12 C126 H12A 109.5 . . ?
O12 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O12 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C128 C127 C132 119.2(5) . . ?
C128 C127 N19 119.3(5) . . ?
C132 C127 N19 121.5(5) . . ?
C127 C128 C129 121.1(5) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 H128 119.5 . . ?
C130 C129 C128 118.8(5) . . ?
C130 C129 H129 120.6 . . ?
C128 C129 H129 120.6 . . ?
C131 C130 C129 121.1(5) . . ?
C131 C130 O13 116.3(5) . . ?
C129 C130 O13 122.6(5) . . ?
C130 C131 C132 119.7(6) . . ?
C130 C131 H131 120.2 . . ?
C132 C131 H131 120.2 . . ?
C131 C132 C127 120.1(5) . . ?
C131 C132 H132 119.9 . . ?
C127 C132 H132 119.9 . . ?
O13 C133 H13A 109.5 . . ?
O13 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
O13 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
N19 C134 C135 116.7(5) . . ?
N19 C134 H134 121.7 . . ?
C135 C134 H134 121.7 . . ?
N20 C135 C136 121.3(5) . . ?
N20 C135 C134 111.8(5) . . ?
C136 C135 C134 126.8(5) . . ?
C137 C136 C135 118.9(6) . . ?
C137 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C138 C137 C136 119.6(5) . . ?
C138 C137 H137 120.2 . . ?
C136 C137 H137 120.2 . . ?
C137 C138 C139 119.5(5) . . ?
C137 C138 H138 120.2 . . ?
C139 C138 H138 120.2 . . ?
N20 C139 C138 120.0(5) . . ?
N20 C139 C140 112.6(5) . . ?
C138 C139 C140 127.1(5) . . ?
N21 C140 C139 117.1(5) . . ?
N21 C140 H140 121.5 . . ?
C139 C140 H140 121.5 . . ?
C146 C141 C142 119.7(5) . . ?
C146 C141 N21 120.6(5) . . ?
C142 C141 N21 119.6(5) . . ?
C141 C142 C143 119.3(5) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 H142 120.3 . . ?
C144 C143 C142 119.9(6) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
O14 C144 C145 124.1(6) . . ?
O14 C144 C143 115.5(5) . . ?
C145 C144 C143 120.4(6) . . ?
C144 C145 C146 119.5(5) . . ?
C144 C145 H145 120.2 . . ?
C146 C145 H145 120.2 . . ?
C141 C146 C145 121.0(5) . . ?
C141 C146 H146 119.5 . . ?
C145 C146 H146 119.5 . . ?
O14 C147 H14A 109.5 . . ?
O14 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
O14 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C153 C148 C149 118.8(5) . . ?
C153 C148 N22 119.4(5) . . ?
C149 C148 N22 121.8(5) . . ?
C150 C149 C148 120.7(5) . . ?
C150 C149 H149 119.7 . . ?
C148 C149 H149 119.7 . . ?
C149 C150 C151 120.4(5) . . ?
C149 C150 H150 119.8 . . ?
C151 C150 H150 119.8 . . ?
O15 C151 C152 124.3(5) . . ?
O15 C151 C150 116.0(5) . . ?
C152 C151 C150 119.6(5) . . ?
C151 C152 C153 119.9(5) . . ?
C151 C152 H152 120.1 . . ?
C153 C152 H152 120.1 . . ?
C148 C153 C152 120.7(5) . . ?
C148 C153 H153 119.7 . . ?
C152 C153 H153 119.7 . . ?
O15 C154 H15A 109.5 . . ?
O15 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
O15 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
N22 C155 C156 118.1(5) . . ?
N22 C155 H155 121.0 . . ?
C156 C155 H155 121.0 . . ?
N23 C156 C157 121.4(5) . . ?
N23 C156 C155 113.5(5) . . ?
C157 C156 C155 125.0(5) . . ?
C158 C157 C156 118.8(6) . . ?
C158 C157 H157 120.6 . . ?
C156 C157 H157 120.6 . . ?
C157 C158 C159 119.6(6) . . ?
C157 C158 H158 120.2 . . ?
C159 C158 H158 120.2 . . ?
C160 C159 C158 119.3(6) . . ?
C160 C159 H159 120.3 . . ?
C158 C159 H159 120.3 . . ?
N23 C160 C159 121.1(5) . . ?
N23 C160 C161 113.0(5) . . ?
C159 C160 C161 125.9(5) . . ?
N24 C161 C160 117.8(5) . . ?
N24 C161 H161 121.1 . . ?
C160 C161 H161 121.1 . . ?
C163 C162 C167 119.6(5) . . ?
C163 C162 N24 117.6(5) . . ?
C167 C162 N24 122.8(5) . . ?
C164 C163 C162 121.1(5) . . ?
C164 C163 H163 119.5 . . ?
C162 C163 H163 119.5 . . ?
C163 C164 C165 119.6(5) . . ?
C163 C164 H164 120.2 . . ?
C165 C164 H164 120.2 . . ?
O16 C165 C164 124.0(6) . . ?
O16 C165 C166 116.3(5) . . ?
C164 C165 C166 119.7(5) . . ?
C167 C166 C165 120.0(5) . . ?
C167 C166 H166 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C167 C162 120.0(5) . . ?
C166 C167 H167 120.0 . . ?
C162 C167 H167 120.0 . . ?
O16 C168 H16A 109.5 . . ?
O16 C168 H16B 109.5 . . ?
H16A C168 H16B 109.5 . . ?
O16 C168 H16C 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
O20 Cl1 O17 109.3(3) . . ?
O20 Cl1 O18 110.5(3) . . ?
O17 Cl1 O18 109.5(3) . . ?
O20 Cl1 O19 109.4(3) . . ?
O17 Cl1 O19 108.8(3) . . ?
O18 Cl1 O19 109.3(3) . . ?
O24 Cl2 O22 110.4(6) . . ?
O24 Cl2 O23 110.9(6) . . ?
O22 Cl2 O23 106.9(4) . . ?
O24 Cl2 O21 108.8(4) . . ?
O22 Cl2 O21 110.7(4) . . ?
O23 Cl2 O21 109.1(4) . . ?
O25 Cl3 O26 109.9(3) . . ?
O25 Cl3 O27 108.6(3) . . ?
O26 Cl3 O27 109.5(4) . . ?
O25 Cl3 O28 110.0(3) . . ?
O26 Cl3 O28 109.5(3) . . ?
O27 Cl3 O28 109.4(3) . . ?
O32 Cl4 O29 109.4(3) . . ?
O32 Cl4 O30 109.5(3) . . ?
O29 Cl4 O30 109.0(3) . . ?
O32 Cl4 O31 109.8(3) . . ?
O29 Cl4 O31 109.0(3) . . ?
O30 Cl4 O31 110.1(3) . . ?
O36 Cl5 O35 110.3(3) . . ?
O36 Cl5 O34 109.2(3) . . ?
O35 Cl5 O34 109.4(3) . . ?
O36 Cl5 O33 108.4(3) . . ?
O35 Cl5 O33 110.1(3) . . ?
O34 Cl5 O33 109.4(3) . . ?
O37 Cl6 O39 109.7(3) . . ?
O37 Cl6 O40 108.9(3) . . ?
O39 Cl6 O40 108.5(3) . . ?
O37 Cl6 O38 111.8(4) . . ?
O39 Cl6 O38 108.7(3) . . ?
O40 Cl6 O38 109.2(3) . . ?
O41 Cl7 O44 107.6(5) . . ?
O41 Cl7 O42 108.1(4) . . ?
O44 Cl7 O42 111.3(5) . . ?
O41 Cl7 O43 108.0(4) . . ?
O44 Cl7 O43 109.0(4) . . ?
O42 Cl7 O43 112.7(4) . . ?
O46 Cl8 O47 110.6(3) . . ?
O46 Cl8 O48 109.1(3) . . ?
O47 Cl8 O48 109.8(3) . . ?
O46 Cl8 O45 109.4(3) . . ?
O47 Cl8 O45 109.1(3) . . ?
O48 Cl8 O45 109.0(3) . . ?
N2 Co1 N5 177.45(18) . . ?
N2 Co1 N3 79.22(19) . . ?
N5 Co1 N3 100.01(18) . . ?
N2 Co1 N4 98.92(19) . . ?
N5 Co1 N4 78.56(18) . . ?
N3 Co1 N4 84.47(18) . . ?
N2 Co1 N1 79.38(19) . . ?
N5 Co1 N1 101.40(18) . . ?
N3 Co1 N1 158.59(19) . . ?
N4 Co1 N1 99.23(18) . . ?
N2 Co1 N6 103.34(19) . . ?
N5 Co1 N6 79.19(18) . . ?
N3 Co1 N6 100.93(18) . . ?
N4 Co1 N6 157.70(19) . . ?
N1 Co1 N6 83.67(18) . . ?
N11 Co2 N8 176.54(18) . . ?
N11 Co2 N10 78.61(18) . . ?
N8 Co2 N10 104.29(18) . . ?
N11 Co2 N12 78.97(19) . . ?
N8 Co2 N12 98.19(19) . . ?
N10 Co2 N12 157.48(18) . . ?
N11 Co2 N9 103.66(18) . . ?
N8 Co2 N9 78.28(19) . . ?
N10 Co2 N9 91.61(18) . . ?
N12 Co2 N9 91.53(18) . . ?
N11 Co2 N7 100.10(18) . . ?
N8 Co2 N7 78.03(19) . . ?
N10 Co2 N7 92.48(17) . . ?
N12 Co2 N7 93.57(17) . . ?
N9 Co2 N7 156.24(18) . . ?
N14 Co3 N17 178.42(19) . . ?
N14 Co3 N13 79.23(18) . . ?
N17 Co3 N13 102.10(18) . . ?
N14 Co3 N15 79.01(19) . . ?
N17 Co3 N15 99.66(19) . . ?
N13 Co3 N15 158.23(19) . . ?
N14 Co3 N18 99.87(19) . . ?
N17 Co3 N18 79.09(19) . . ?
N13 Co3 N18 100.22(17) . . ?
N15 Co3 N18 84.21(18) . . ?
N14 Co3 N16 102.13(19) . . ?
N17 Co3 N16 78.92(19) . . ?
N13 Co3 N16 84.06(17) . . ?
N15 Co3 N16 99.84(18) . . ?
N18 Co3 N16 158.00(19) . . ?
N20 Co4 N23 178.48(18) . . ?
N20 Co4 N21 79.77(19) . . ?
N23 Co4 N21 101.49(18) . . ?
N20 Co4 N19 78.81(18) . . ?
N23 Co4 N19 99.91(17) . . ?
N21 Co4 N19 158.52(18) . . ?
N20 Co4 N22 102.68(18) . . ?
N23 Co4 N22 78.19(18) . . ?
N21 Co4 N22 91.93(17) . . ?
N19 Co4 N22 94.29(17) . . ?
N20 Co4 N24 101.28(18) . . ?
N23 Co4 N24 77.91(18) . . ?
N21 Co4 N24 89.83(17) . . ?
N19 Co4 N24 92.78(17) . . ?
N22 Co4 N24 155.91(18) . . ?
C8 N1 C1 121.9(5) . . ?
C8 N1 Co1 111.4(4) . . ?
C1 N1 Co1 124.4(4) . . ?
C13 N2 C9 121.3(5) . . ?
C13 N2 Co1 118.8(4) . . ?
C9 N2 Co1 119.6(4) . . ?
C14 N3 C15 123.6(5) . . ?
C14 N3 Co1 111.4(4) . . ?
C15 N3 Co1 122.4(4) . . ?
C29 N4 C22 124.0(5) . . ?
C29 N4 Co1 112.4(4) . . ?
C22 N4 Co1 121.7(3) . . ?
C30 N5 C34 121.4(5) . . ?
C30 N5 Co1 119.4(4) . . ?
C34 N5 Co1 119.2(4) . . ?
C35 N6 C36 121.7(5) . . ?
C35 N6 Co1 111.9(4) . . ?
C36 N6 Co1 123.6(4) . . ?
C50 N7 C43 120.0(5) . . ?
C50 N7 Co2 109.8(4) . . ?
C43 N7 Co2 129.8(4) . . ?
C55 N8 C51 119.2(5) . . ?
C55 N8 Co2 120.6(4) . . ?
C51 N8 Co2 119.7(4) . . ?
C56 N9 C57 119.2(5) . . ?
C56 N9 Co2 111.6(4) . . ?
C57 N9 Co2 128.4(4) . . ?
C71 N10 C64 118.8(5) . . ?
C71 N10 Co2 111.9(4) . . ?
C64 N10 Co2 128.8(4) . . ?
C72 N11 C76 120.8(5) . . ?
C72 N11 Co2 120.1(4) . . ?
C76 N11 Co2 119.1(4) . . ?
C77 N12 C78 120.0(5) . . ?
C77 N12 Co2 111.7(4) . . ?
C78 N12 Co2 127.7(4) . . ?
C92 N13 C85 122.5(5) . . ?
C92 N13 Co3 112.2(4) . . ?
C85 N13 Co3 122.9(3) . . ?
C93 N14 C97 120.4(5) . . ?
C93 N14 Co3 120.4(4) . . ?
C97 N14 Co3 119.0(4) . . ?
C98 N15 C99 123.8(5) . . ?
C98 N15 Co3 112.7(4) . . ?
C99 N15 Co3 121.8(4) . . ?
C113 N16 C106 122.3(5) . . ?
C113 N16 Co3 112.1(4) . . ?
C106 N16 Co3 123.6(4) . . ?
C114 N17 C118 121.6(5) . . ?
C114 N17 Co3 119.5(4) . . ?
C118 N17 Co3 118.9(4) . . ?
C119 N18 C120 122.4(5) . . ?
C119 N18 Co3 111.9(4) . . ?
C120 N18 Co3 123.5(4) . . ?
C134 N19 C127 118.5(5) . . ?
C134 N19 Co4 112.1(4) . . ?
C127 N19 Co4 129.2(3) . . ?
C135 N20 C139 120.6(5) . . ?
C135 N20 Co4 120.4(4) . . ?
C139 N20 Co4 118.8(4) . . ?
C140 N21 C141 118.4(5) . . ?
C140 N21 Co4 111.7(4) . . ?
C141 N21 Co4 129.1(3) . . ?
C155 N22 C148 119.0(5) . . ?
C155 N22 Co4 110.3(4) . . ?
C148 N22 Co4 130.3(3) . . ?
C156 N23 C160 119.7(5) . . ?
C156 N23 Co4 119.9(4) . . ?
C160 N23 Co4 120.4(4) . . ?
C161 N24 C162 120.0(5) . . ?
C161 N24 Co4 110.7(4) . . ?
C162 N24 Co4 128.9(3) . . ?
C4 O1 C7 117.2(5) . . ?
C18 O2 C21 116.9(5) . . ?
C25 O3 C28 116.4(5) . . ?
C39 O4 C42 115.3(5) . . ?
C46 O5 C49 116.9(5) . . ?
C60 O6 C63 117.9(5) . . ?
C67 O7 C70 116.8(5) . . ?
C81 O8 C84 118.1(6) . . ?
C88 O9 C91 116.5(6) . . ?
C102 O10 C105 117.5(5) . . ?
C109 O11 C112 117.9(6) . . ?
C123 O12 C126 116.3(5) . . ?
C130 O13 C133 117.0(5) . . ?
C144 O14 C147 117.4(5) . . ?
C151 O15 C154 116.8(5) . . ?
C165 O16 C168 117.0(5) . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4





_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_CoL3
_database_code_depnum_ccdc_archive 'CCDC 2333340'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-07-28 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         'C46 H46 N6 Co, 2(Cl O4)'
_chemical_formula_sum            'C46 H46 Cl2 Co N6 O8'
_chemical_formula_weight         940.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.2948(6)
_cell_length_b                   12.1110(5)
_cell_length_c                   18.9256(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.743(4)
_cell_angle_gamma                90
_cell_volume                     4405.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(12)
_cell_measurement_reflns_used    6593
_cell_measurement_theta_min      4.2410
_cell_measurement_theta_max      73.6180

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    4.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(12)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5953
_diffrn_reflns_number            18599
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.315
_diffrn_reflns_theta_max         73.726
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8636
_reflns_number_gt                7275
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_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)+(0.0591P)²+3.5562P] 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         8636
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C2 C 0.62477(14) 0.2527(3) 0.58086(17) 0.0393(7) Uani 1 1 d . . . . .
H2A H 0.658604 0.311046 0.593575 0.059 Uiso 1 1 calc R U . . .
H2B H 0.629921 0.211192 0.539761 0.059 Uiso 1 1 calc R U . . .
H2C H 0.631706 0.204934 0.623093 0.059 Uiso 1 1 calc R U . . .
C3 C 0.55267(13) 0.3016(2) 0.55914(15) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.50021(14) 0.2648(2) 0.49639(16) 0.0334(6) Uani 1 1 d . . . . .
H4 H 0.510122 0.213202 0.464845 0.040 Uiso 1 1 calc R U . . .
C5 C 0.43310(14) 0.3050(2) 0.48077(15) 0.0316(6) Uani 1 1 d . . . . .
H5 H 0.397846 0.277640 0.439874 0.038 Uiso 1 1 calc R U . . .
C6 C 0.41770(12) 0.3857(2) 0.52537(14) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.47025(12) 0.4255(2) 0.58883(14) 0.0266(5) Uani 1 1 d . . . . .
C8 C 0.53638(13) 0.3803(2) 0.60373(14) 0.0292(5) Uani 1 1 d . . . . .
H8 H 0.571475 0.404352 0.645940 0.035 Uiso 1 1 calc R U . . .
C9 C 0.45910(14) 0.5081(2) 0.64331(15) 0.0321(6) Uani 1 1 d . . . . .
H9A H 0.492832 0.496218 0.691554 0.048 Uiso 1 1 calc R U . . .
H9B H 0.413139 0.499393 0.646539 0.048 Uiso 1 1 calc R U . . .
H9C H 0.464211 0.581492 0.626566 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33153(13) 0.5191(2) 0.51447(14) 0.0300(5) Uani 1 1 d . . . . .
H10 H 0.365362 0.573849 0.523460 0.036 Uiso 1 1 calc R U . . .
C11 C 0.25945(14) 0.5464(2) 0.50787(15) 0.0322(6) Uani 1 1 d . . . . .
C12 C 0.23519(16) 0.6507(3) 0.51462(18) 0.0434(7) Uani 1 1 d . . . . .
H12 H 0.264132 0.711974 0.520873 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1662(2) 0.6620(3) 0.5118(2) 0.0568(9) Uani 1 1 d . . . . .
H13 H 0.148896 0.731181 0.517819 0.068 Uiso 1 1 calc R U . . .
C14 C 0.12353(18) 0.5708(3) 0.5003(2) 0.0550(9) Uani 1 1 d . . . . .
H14 H 0.076981 0.577794 0.496871 0.066 Uiso 1 1 calc R U . . .
C15 C 0.15148(15) 0.4686(3) 0.49379(17) 0.0387(6) Uani 1 1 d . . . . .
C16 C 0.11352(14) 0.3624(3) 0.48211(19) 0.0432(7) Uani 1 1 d . . . . .
H16 H 0.065758 0.359981 0.473387 0.052 Uiso 1 1 calc R U . . .
C17 C 0.11327(14) 0.1696(3) 0.46859(18) 0.0399(7) Uani 1 1 d . . . . .
C18 C 0.07634(18) 0.1442(3) 0.3945(2) 0.0558(9) Uani 1 1 d . . . . .
H18 H 0.070132 0.197599 0.357621 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0490(2) 0.0394(4) 0.3761(3) 0.0654(11) Uani 1 1 d . . . . .
H19 H 0.025308 0.022184 0.326540 0.078 Uiso 1 1 calc R U . . .
C20 C 0.05641(18) -0.0396(3) 0.4305(3) 0.0674(12) Uani 1 1 d . . . . .
C21 C 0.09088(17) -0.0107(3) 0.5049(3) 0.0633(11) Uani 1 1 d . . . . .
H21 H 0.093935 -0.062308 0.542278 0.076 Uiso 1 1 calc R U . . .
C22 C 0.12067(15) 0.0929(3) 0.5245(2) 0.0491(8) Uani 1 1 d . . . . .
C23 C 0.0276(2) -0.1545(4) 0.4092(4) 0.104(2) Uani 1 1 d . . . . .
H23A H -0.015384 -0.149877 0.368791 0.155 Uiso 1 1 calc R U . . .
H23B H 0.019596 -0.189017 0.451358 0.155 Uiso 1 1 calc R U . . .
H23C H 0.060469 -0.197464 0.393961 0.155 Uiso 1 1 calc R U . . .
C24 C 0.1559(2) 0.1213(4) 0.6050(2) 0.0686(12) Uani 1 1 d . . . . .
H24A H 0.205409 0.114358 0.616502 0.103 Uiso 1 1 calc R U . . .
H24B H 0.140336 0.071821 0.635958 0.103 Uiso 1 1 calc R U . . .
H24C H 0.144682 0.195805 0.614070 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1383(3) 0.7467(3) 0.2231(3) 0.0788(14) Uani 1 1 d . . . . .
H25A H 0.178030 0.780082 0.214752 0.118 Uiso 1 1 calc R U . . .
H25B H 0.122783 0.792304 0.256154 0.118 Uiso 1 1 calc R U . . .
H25C H 0.101509 0.739346 0.176393 0.118 Uiso 1 1 calc R U . . .
C26 C 0.1579(2) 0.6339(3) 0.25768(19) 0.0529(8) Uani 1 1 d . . . . .
C27 C 0.22211(18) 0.5868(3) 0.26337(17) 0.0439(7) Uani 1 1 d . . . . .
H27 H 0.252788 0.626325 0.245597 0.053 Uiso 1 1 calc R U . . .
C28 C 0.24223(15) 0.4830(2) 0.29454(15) 0.0366(6) Uani 1 1 d . . . . .
C29 C 0.31071(15) 0.4333(3) 0.29781(17) 0.0430(7) Uani 1 1 d . . . . .
H29A H 0.340553 0.430519 0.348736 0.065 Uiso 1 1 calc R U . . .
H29B H 0.332067 0.477630 0.269143 0.065 Uiso 1 1 calc R U . . .
H29C H 0.303423 0.359887 0.277661 0.065 Uiso 1 1 calc R U . . .
C30 C 0.19525(14) 0.4254(2) 0.32044(15) 0.0332(6) Uani 1 1 d . . . . .
C31 C 0.13024(17) 0.4697(3) 0.31422(19) 0.0469(8) Uani 1 1 d . . . . .
H31 H 0.098859 0.429454 0.330551 0.056 Uiso 1 1 calc R U . . .
C32 C 0.1125(2) 0.5734(3) 0.2838(2) 0.0561(9) Uani 1 1 d . . . . .
H32 H 0.069429 0.603143 0.280744 0.067 Uiso 1 1 calc R U . . .
C33 C 0.20727(13) 0.2320(2) 0.32598(15) 0.0321(6) Uani 1 1 d . . . . .
H33 H 0.187375 0.228191 0.274393 0.038 Uiso 1 1 calc R U . . .
C34 C 0.23028(13) 0.1316(2) 0.37200(14) 0.0290(5) Uani 1 1 d . . . . .
C35 C 0.21799(13) 0.0239(2) 0.34697(15) 0.0335(6) Uani 1 1 d . . . . .
H35 H 0.194900 0.008507 0.296970 0.040 Uiso 1 1 calc R U . . .
C36 C 0.24089(14) -0.0599(2) 0.39817(16) 0.0351(6) Uani 1 1 d . . . . .
H36 H 0.233713 -0.133014 0.382675 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27465(14) -0.0358(2) 0.47279(16) 0.0349(6) Uani 1 1 d . . . . .
H37 H 0.290425 -0.091936 0.507658 0.042 Uiso 1 1 calc R U . . .
C38 C 0.28419(12) 0.0739(2) 0.49390(14) 0.0292(5) Uani 1 1 d . . . . .
C39 C 0.31462(13) 0.1156(2) 0.57044(15) 0.0306(5) Uani 1 1 d . . . . .
H39 H 0.336698 0.068675 0.609836 0.037 Uiso 1 1 calc R U . . .
C40 C 0.33909(13) 0.2698(2) 0.65184(14) 0.0275(5) Uani 1 1 d . . . . .
C41 C 0.29864(14) 0.3506(2) 0.67054(15) 0.0317(6) Uani 1 1 d . . . . .
H41 H 0.254004 0.364859 0.638507 0.038 Uiso 1 1 calc R U . . .
C42 C 0.32390(14) 0.4094(2) 0.73557(16) 0.0354(6) Uani 1 1 d . . . . .
H42 H 0.296288 0.463052 0.747297 0.042 Uiso 1 1 calc R U . . .
C43 C 0.39100(14) 0.3893(2) 0.78446(15) 0.0327(6) Uani 1 1 d . . . . .
C44 C 0.43040(13) 0.3087(2) 0.76498(14) 0.0298(5) Uani 1 1 d . . . . .
H44 H 0.474822 0.294347 0.797486 0.036 Uiso 1 1 calc R U . . .
C45 C 0.40678(13) 0.2481(2) 0.69909(14) 0.0275(5) Uani 1 1 d . . . . .
C46 C 0.45593(13) 0.1691(2) 0.67953(15) 0.0309(5) Uani 1 1 d . . . . .
H46A H 0.502989 0.186608 0.708529 0.046 Uiso 1 1 calc R U . . .
H46B H 0.450536 0.175547 0.627415 0.046 Uiso 1 1 calc R U . . .
H46C H 0.445482 0.094837 0.690229 0.046 Uiso 1 1 calc R U . . .
C47 C 0.42047(17) 0.4582(3) 0.85369(16) 0.0417(7) Uani 1 1 d . . . . .
H47A H 0.469425 0.444053 0.874936 0.063 Uiso 1 1 calc R U . . .
H47B H 0.397562 0.439618 0.889264 0.063 Uiso 1 1 calc R U . . .
H47C H 0.413207 0.535034 0.840982 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35992(3) 0.81285(5) 0.66365(3) 0.03059(14) Uani 1 1 d . . . . .
Cl2 Cl 0.06954(4) 0.44112(7) 0.65743(4) 0.04519(18) Uani 1 1 d . . . . .
Co1 Co 0.25565(2) 0.30891(3) 0.48155(2) 0.02454(11) Uani 1 1 d . . . . .
N1 N 0.34669(10) 0.41833(18) 0.50757(11) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.21828(11) 0.45761(19) 0.49802(12) 0.0296(5) Uani 1 1 d . . . . .
N3 N 0.14846(11) 0.2743(2) 0.48441(13) 0.0329(5) Uani 1 1 d . . . . .
N4 N 0.21611(11) 0.32375(18) 0.36063(12) 0.0292(5) Uani 1 1 d . . . . .
N5 N 0.26291(10) 0.15504(18) 0.44373(12) 0.0267(4) Uani 1 1 d . . . . .
N6 N 0.30942(10) 0.21929(18) 0.58049(11) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.38606(10) 0.77380(19) 0.60588(12) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.36222(13) 0.7273(2) 0.71539(15) 0.0594(7) Uani 1 1 d . . . . .
O3 O 0.28955(10) 0.85048(19) 0.62992(11) 0.0422(5) Uani 1 1 d . . . . .
O4 O 0.40159(12) 0.90446(19) 0.70064(13) 0.0506(6) Uani 1 1 d . . . . .
O5 O 0.14050(12) 0.4634(3) 0.66607(13) 0.0769(10) Uani 1 1 d . . . . .
O6 O 0.0347(2) 0.5373(3) 0.6628(4) 0.139(2) Uani 1 1 d . . . . .
O7 O 0.0385(2) 0.3959(4) 0.58619(17) 0.1162(16) Uani 1 1 d . . . . .
O8 O 0.06381(16) 0.3630(3) 0.71134(17) 0.0829(10) 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
C2 C3 1.508(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.382(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(3) . ?
C6 N1 1.426(3) . ?
C7 C8 1.392(3) . ?
C7 C9 1.505(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.276(3) . ?
C10 C11 1.466(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.338(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 N2 1.339(3) . ?
C15 C16 1.479(4) . ?
C16 N3 1.273(4) . ?
C16 H16 0.9300 . ?
C17 C22 1.380(5) . ?
C17 C18 1.395(5) . ?
C17 N3 1.439(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(6) . ?
C20 C23 1.513(6) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9300 . ?
C22 C24 1.500(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.512(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C32 1.386(5) . ?
C26 C27 1.395(5) . ?
C27 C28 1.393(4) . ?
C27 H27 0.9300 . ?
C28 C30 1.392(4) . ?
C28 C29 1.498(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.394(4) . ?
C30 N4 1.437(3) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N4 1.274(4) . ?
C33 C34 1.481(4) . ?
C33 H33 0.9300 . ?
C34 N5 1.336(3) . ?
C34 C35 1.383(4) . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9300 . ?
C38 N5 1.338(3) . ?
C38 C39 1.469(4) . ?
C39 N6 1.280(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(4) . ?
C40 C45 1.402(4) . ?
C40 N6 1.427(3) . ?
C41 C42 1.371(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.400(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(4) . ?
C43 C47 1.506(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.512(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl1 O2 1.416(2) . ?
Cl1 O4 1.434(2) . ?
Cl1 O3 1.438(2) . ?
Cl1 O1 1.440(2) . ?
Cl2 O6 1.383(3) . ?
Cl2 O7 1.403(3) . ?
Cl2 O5 1.422(3) . ?
Cl2 O8 1.423(3) . ?
Co1 N2 2.017(2) . ?
Co1 N5 2.019(2) . ?
Co1 N6 2.136(2) . ?
Co1 N4 2.176(2) . ?
Co1 N1 2.197(2) . ?
Co1 N3 2.233(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
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 C2 120.4(2) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 N1 117.3(2) . . ?
C7 C6 N1 122.4(2) . . ?
C8 C7 C6 117.0(2) . . ?
C8 C7 C9 118.0(2) . . ?
C6 C7 C9 124.9(2) . . ?
C3 C8 C7 123.5(2) . . ?
C3 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 118.3(2) . . ?
N1 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N2 C11 C12 121.7(3) . . ?
N2 C11 C10 113.1(2) . . ?
C12 C11 C10 125.2(3) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N2 C15 C14 121.3(3) . . ?
N2 C15 C16 113.1(3) . . ?
C14 C15 C16 125.6(3) . . ?
N3 C16 C15 117.7(2) . . ?
N3 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C22 C17 C18 120.9(3) . . ?
C22 C17 N3 120.6(3) . . ?
C18 C17 N3 118.3(3) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 C23 120.0(5) . . ?
C21 C20 C23 121.5(5) . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C17 C22 C21 118.2(4) . . ?
C17 C22 C24 121.6(3) . . ?
C21 C22 C24 120.1(3) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C27 117.9(3) . . ?
C32 C26 C25 121.3(4) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C30 C28 C27 117.5(3) . . ?
C30 C28 C29 121.0(3) . . ?
C27 C28 C29 121.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 120.9(3) . . ?
C28 C30 N4 119.8(2) . . ?
C31 C30 N4 119.0(2) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C26 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C26 C32 H32 119.5 . . ?
N4 C33 C34 116.6(2) . . ?
N4 C33 H33 121.7 . . ?
C34 C33 H33 121.7 . . ?
N5 C34 C35 121.6(2) . . ?
N5 C34 C33 112.5(2) . . ?
C35 C34 C33 125.8(2) . . ?
C36 C35 C34 118.1(2) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
N5 C38 C37 121.1(2) . . ?
N5 C38 C39 112.6(2) . . ?
C37 C38 C39 126.2(2) . . ?
N6 C39 C38 117.1(2) . . ?
N6 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
C41 C40 C45 120.4(2) . . ?
C41 C40 N6 115.9(2) . . ?
C45 C40 N6 123.5(2) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 C47 121.4(3) . . ?
C42 C43 C47 120.5(3) . . ?
C43 C44 C45 123.2(2) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C40 117.2(2) . . ?
C44 C45 C46 119.2(2) . . ?
C40 C45 C46 123.4(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 Cl1 O4 110.20(16) . . ?
O2 Cl1 O3 110.25(14) . . ?
O4 Cl1 O3 108.50(14) . . ?
O2 Cl1 O1 110.27(15) . . ?
O4 Cl1 O1 108.75(14) . . ?
O3 Cl1 O1 108.82(12) . . ?
O6 Cl2 O7 108.5(3) . . ?
O6 Cl2 O5 110.7(2) . . ?
O7 Cl2 O5 108.1(2) . . ?
O6 Cl2 O8 110.2(3) . . ?
O7 Cl2 O8 108.3(2) . . ?
O5 Cl2 O8 110.91(18) . . ?
N2 Co1 N5 162.38(9) . . ?
N2 Co1 N6 115.46(9) . . ?
N5 Co1 N6 76.52(8) . . ?
N2 Co1 N4 93.37(9) . . ?
N5 Co1 N4 75.37(9) . . ?
N6 Co1 N4 151.16(9) . . ?
N2 Co1 N1 75.97(8) . . ?
N5 Co1 N1 118.97(8) . . ?
N6 Co1 N1 87.37(8) . . ?
N4 Co1 N1 100.67(8) . . ?
N2 Co1 N3 75.29(9) . . ?
N5 Co1 N3 91.04(9) . . ?
N6 Co1 N3 96.36(8) . . ?
N4 Co1 N3 90.46(8) . . ?
N1 Co1 N3 149.69(9) . . ?
C10 N1 C6 120.0(2) . . ?
C10 N1 Co1 112.76(17) . . ?
C6 N1 Co1 126.78(17) . . ?
C11 N2 C15 120.2(2) . . ?
C11 N2 Co1 119.38(18) . . ?
C15 N2 Co1 120.2(2) . . ?
C16 N3 C17 119.8(2) . . ?
C16 N3 Co1 112.22(19) . . ?
C17 N3 Co1 125.63(18) . . ?
C33 N4 C30 120.4(2) . . ?
C33 N4 Co1 114.38(18) . . ?
C30 N4 Co1 125.01(18) . . ?
C34 N5 C38 120.4(2) . . ?
C34 N5 Co1 119.20(17) . . ?
C38 N5 Co1 118.03(17) . . ?
C39 N6 C40 122.1(2) . . ?
C39 N6 Co1 114.32(18) . . ?
C40 N6 Co1 123.59(17) . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.057





####################################################################### 
# 
# 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_compound_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2333341'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 Co N6, 2(Cl O4), H2 O'
_chemical_formula_sum            'C42 H40 Cl2 Co N6 O9'
_chemical_formula_weight         902.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 Cl1 O10 N3 C21'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3841(9)
_cell_length_b                   13.5571(9)
_cell_length_c                   13.5951(9)
_cell_angle_alpha                64.786(6)
_cell_angle_beta                 83.381(5)
_cell_angle_gamma                67.121(6)
_cell_volume                     2052.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8931
_cell_measurement_temperature    99.95(13)
_cell_measurement_theta_max      73.2970
_cell_measurement_theta_min      3.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.401
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -11.00   1.00    4.01    --  -41.86 -77.00   0.00   43
  2  ω   -116.00 -11.00   1.00    4.01    --  -41.86 -77.00-180.00  105
  3  ω    -68.00  -9.00   1.00    4.01    --  -41.86 -77.00  90.00   59
  4  ω    -73.00 -10.00   1.00    4.01    --  -41.86  77.00 -90.00   63
  5  ω   -113.00 -64.00   1.00    4.01    --  -41.86 -57.00-150.00   49
  6  ω    -56.00 -14.00   1.00    4.01    --  -41.86 -57.00-150.00   42
  7  ω   -108.00 -18.00   1.00    4.01    --  -41.86 -38.00   0.00   90
  8  ω     -6.00  34.00   1.00    4.01    --  -41.86  77.00 -90.00   40
  9  ω   -118.00 -88.00   1.00    4.01    --  -41.86 -77.00 -60.00   30
 10  ω    -48.00  30.00   1.00    4.01    --  -41.86  38.00-180.00   78
 11  ω    -77.00 -14.00   1.00    4.01    --  -41.86 -77.00 -60.00   63
 12  ω      3.00  83.00   1.00    4.01    --   41.86 -99.00  60.00   80
 13  ω     23.00  62.00   1.00    4.01    --   41.86-125.00   0.00   39
 14  ω     74.00 171.00   1.00   16.05    --  106.58  77.00  90.00   97
 15  ω     78.00 105.00   1.00   16.05    --  106.58  61.00 -60.00   27
 16  ω     74.00 143.00   1.00   16.05    --  106.58  77.00 -30.00   69
 17  ω    109.00 178.00   1.00   16.05    --  106.58  77.00  30.00   69
 18  ω     74.00  99.00   1.00   16.05    --  106.58  77.00  30.00   25
 19  ω     74.00 177.00   1.00   16.05    --  106.58  77.00   0.00  103
 20  ω     24.00  96.00   1.00   16.05    --  106.58 -94.00 -60.00   72
 21  ω     74.00  99.00   1.00   16.05    --  106.58  77.00  60.00   25
 22  ω     74.00 173.00   1.00   16.05    --  106.58  77.00-180.00   99
 23  ω    123.00 149.00   1.00   16.05    --  106.58  77.00  60.00   26
 24  ω     74.00 100.00   1.00   16.05    --  106.58  77.00-120.00   26
 25  ω    108.00 144.00   1.00   16.05    --  106.58  77.00-120.00   36
 26  ω     77.00 103.00   1.00   16.05    --  106.58  61.00   0.00   26
 27  ω     54.00  86.00   1.00   16.05    --  106.58 -94.00  60.00   32
 28  ω     77.00 137.00   1.00   16.05    --  106.58  61.00-180.00   60
 29  ω     77.00 103.00   1.00   16.05    --  106.58  61.00  60.00   26
 30  ω     77.00 103.00   1.00   16.05    --  106.58  61.00 120.00   26
 31  ω     24.00 105.00   1.00   16.05    --  106.58 -94.00-150.00   81
 32  ω     74.00 174.00   1.00   16.05    --  106.58  77.00 -90.00  100
 33  ω    111.00 177.00   1.00   16.05    --  106.58  77.00 120.00   66
 34  ω     74.00  99.00   1.00   16.05    --  106.58  77.00 120.00   25
 35  ω     77.00 126.00   1.00   16.05    --  106.58  61.00 150.00   49
 36  ω     74.00  99.00   1.00   16.05    --  106.58  77.00 150.00   25
 37  ω     77.00 103.00   1.00   16.05    --  106.58  61.00 -90.00   26
 38  ω     33.00 121.00   1.00   16.05    --  106.58-125.00  60.00   88
 39  ω     77.00 102.00   1.00   16.05    --  106.58  61.00  30.00   25
 40  ω     77.00 103.00   1.00   16.05    --  106.58  61.00-120.00   26
 41  ω     74.00 178.00   1.00   16.05    --  106.58  77.00-150.00  104
 42  ω     78.00 116.00   1.00   16.05    --  106.58  61.00 -30.00   38
 43  ω     77.00 103.00   1.00   16.05    --  106.58  61.00-150.00   26
 44  ω     78.00 112.00   1.00   16.05    --  106.58  61.00  90.00   34
 45  ω     25.00 109.00   1.00   16.05    --  106.58 -94.00 120.00   84
 46  ω    121.00 176.00   1.00   16.05    --  106.58  77.00 -60.00   55
 47  ω     74.00  99.00   1.00   16.05    --  106.58  77.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0682461000
_diffrn_orient_matrix_UB_12      -0.0076626000
_diffrn_orient_matrix_UB_13      -0.0783884000
_diffrn_orient_matrix_UB_21      0.0809913000
_diffrn_orient_matrix_UB_22      -0.1262028000
_diffrn_orient_matrix_UB_23      0.0239083000
_diffrn_orient_matrix_UB_31      -0.0666944000
_diffrn_orient_matrix_UB_32      -0.0491862000
_diffrn_orient_matrix_UB_33      0.0950199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6894
_reflns_number_total             8104
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.036
_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)+(0.0730P)²+1.0715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1275
_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, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37),
 C38(H38), C40(H40), C41(H41)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C)
;
_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
Co1 Co 0.19796(3) 0.70513(3) 0.28229(3) 0.01918(11) Uani 1 1 d . . . . .
N1 N 0.32208(17) 0.73609(18) 0.16439(16) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.21104(17) 0.60409(17) 0.21209(16) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.07716(17) 0.62728(17) 0.36394(16) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.06876(17) 0.84229(18) 0.18821(17) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.17547(17) 0.80825(17) 0.34707(16) 0.0207(4) Uani 1 1 d . . . . .
N6 N 0.31437(16) 0.60172(18) 0.40722(16) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.3863(2) 0.8029(2) 0.15306(19) 0.0233(5) Uani 1 1 d . . . . .
C2 C 0.3370(2) 0.9108(2) 0.1594(2) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.262918 0.939212 0.169198 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3982(2) 0.9763(2) 0.1511(2) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.364200 1.049178 0.154093 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5095(2) 0.9348(2) 0.1383(2) 0.0283(6) Uani 1 1 d . . . . .
C5 C 0.5574(2) 0.8269(2) 0.1310(2) 0.0294(6) Uani 1 1 d . . . . .
H5 H 0.631423 0.798525 0.120927 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4976(2) 0.7606(2) 0.1383(2) 0.0273(5) Uani 1 1 d . . . . .
H6 H 0.531172 0.688685 0.133361 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5777(3) 1.0016(3) 0.1374(2) 0.0353(6) Uani 1 1 d . . . . .
H7A H 0.531243 1.075919 0.138107 0.053 Uiso 1 1 calc R U . . .
H7B H 0.617887 1.014741 0.072984 0.053 Uiso 1 1 calc R U . . .
H7C H 0.627302 0.956506 0.200660 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3426(2) 0.6744(2) 0.1095(2) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.395273 0.675906 0.058500 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2790(2) 0.6011(2) 0.1310(2) 0.0245(5) Uani 1 1 d . . . . .
C10 C 0.2812(2) 0.5393(3) 0.0710(2) 0.0313(6) Uani 1 1 d . . . . .
H10 H 0.330551 0.535398 0.017365 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2082(3) 0.4833(3) 0.0925(2) 0.0326(6) Uani 1 1 d . . . . .
H11 H 0.207100 0.442823 0.052247 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1369(2) 0.4885(2) 0.1748(2) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.086974 0.452392 0.189752 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1414(2) 0.5484(2) 0.2342(2) 0.0234(5) Uani 1 1 d . . . . .
C14 C 0.0679(2) 0.5644(2) 0.3195(2) 0.0228(5) Uani 1 1 d . . . . .
H14 H 0.016300 0.530194 0.340723 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0034(2) 0.6623(2) 0.4336(2) 0.0213(5) Uani 1 1 d . . . . .
C16 C -0.1125(2) 0.6850(2) 0.4153(2) 0.0277(5) Uani 1 1 d . . . . .
H16 H -0.132959 0.671128 0.360803 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1899(2) 0.7285(2) 0.4789(2) 0.0306(6) Uani 1 1 d . . . . .
H17 H -0.262344 0.743738 0.466124 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1624(2) 0.7500(2) 0.5612(2) 0.0273(5) Uani 1 1 d . . . . .
C19 C -0.0526(2) 0.7233(2) 0.5807(2) 0.0239(5) Uani 1 1 d . . . . .
H19 H -0.032125 0.734681 0.636946 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0265(2) 0.6801(2) 0.5180(2) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.099084 0.662999 0.532167 0.027 Uiso 1 1 calc R U . . .
C21 C -0.2492(2) 0.8019(3) 0.6255(2) 0.0334(6) Uani 1 1 d . . . . .
H21A H -0.216692 0.789623 0.691186 0.050 Uiso 1 1 calc R U . . .
H21B H -0.300715 0.764316 0.643605 0.050 Uiso 1 1 calc R U . . .
H21C H -0.285689 0.884771 0.582742 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0134(2) 0.8386(2) 0.1061(2) 0.0240(5) Uani 1 1 d . . . . .
C23 C 0.0705(2) 0.8217(2) 0.0188(2) 0.0274(5) Uani 1 1 d . . . . .
H23 H 0.139502 0.824151 0.008341 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0236(2) 0.8009(2) -0.0528(2) 0.0279(5) Uani 1 1 d . . . . .
H24 H 0.062029 0.788595 -0.110705 0.033 Uiso 1 1 calc R U . . .
C25 C -0.0804(2) 0.7984(2) -0.0389(2) 0.0280(5) Uani 1 1 d . . . . .
C26 C -0.1373(2) 0.8203(2) 0.0462(2) 0.0300(6) Uani 1 1 d . . . . .
H26 H -0.207591 0.821312 0.054692 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0918(2) 0.8407(2) 0.1193(2) 0.0286(5) Uani 1 1 d . . . . .
H27 H -0.131067 0.855501 0.175942 0.034 Uiso 1 1 calc R U . . .
C28 C -0.1280(3) 0.7714(3) -0.1152(3) 0.0359(6) Uani 1 1 d . . . . .
H28A H -0.155230 0.840689 -0.181860 0.054 Uiso 1 1 calc R U . . .
H28B H -0.186314 0.746483 -0.081780 0.054 Uiso 1 1 calc R U . . .
H28C H -0.072771 0.709656 -0.130525 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0269(2) 0.9231(2) 0.2222(2) 0.0249(5) Uani 1 1 d . . . . .
H29 H -0.038452 0.985826 0.191930 0.030 Uiso 1 1 calc R U . . .
C30 C 0.0887(2) 0.9108(2) 0.3122(2) 0.0243(5) Uani 1 1 d . . . . .
C31 C 0.0664(2) 0.9868(2) 0.3620(2) 0.0284(5) Uani 1 1 d . . . . .
H31 H 0.006622 1.057679 0.337677 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1349(2) 0.9553(2) 0.4489(2) 0.0288(6) Uani 1 1 d . . . . .
H32 H 0.122286 1.006362 0.481839 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2225(2) 0.8472(2) 0.4868(2) 0.0260(5) Uani 1 1 d . . . . .
H33 H 0.267517 0.824336 0.546154 0.031 Uiso 1 1 calc R U . . .
C34 C 0.2407(2) 0.7748(2) 0.4336(2) 0.0222(5) Uani 1 1 d . . . . .
C35 C 0.3200(2) 0.6551(2) 0.4643(2) 0.0224(5) Uani 1 1 d . . . . .
H35 H 0.371711 0.619111 0.521690 0.027 Uiso 1 1 calc R U . . .
C36 C 0.37749(19) 0.4784(2) 0.4433(2) 0.0210(5) Uani 1 1 d . . . . .
C37 C 0.4278(2) 0.4321(2) 0.3691(2) 0.0239(5) Uani 1 1 d . . . . .
H37 H 0.426057 0.482131 0.296102 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4808(2) 0.3115(2) 0.4033(2) 0.0250(5) Uani 1 1 d . . . . .
H38 H 0.513858 0.281221 0.352839 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4851(2) 0.2351(2) 0.5122(2) 0.0256(5) Uani 1 1 d . . . . .
C40 C 0.4384(2) 0.2832(2) 0.5865(2) 0.0278(5) Uani 1 1 d . . . . .
H40 H 0.443696 0.233432 0.660121 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3842(2) 0.4032(2) 0.5535(2) 0.0257(5) Uani 1 1 d . . . . .
H41 H 0.352405 0.433609 0.604235 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5360(2) 0.1028(2) 0.5492(2) 0.0328(6) Uani 1 1 d . . . . .
H42A H 0.587424 0.068801 0.609675 0.049 Uiso 1 1 calc R U . . .
H42B H 0.572546 0.084921 0.490351 0.049 Uiso 1 1 calc R U . . .
H42C H 0.480384 0.070801 0.571180 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80738(5) 0.50827(6) 0.20836(5) 0.03109(15) Uani 1 1 d . . . . .
O1 O 0.8342(2) 0.5715(2) 0.25618(19) 0.0462(6) Uani 1 1 d . . . . .
O2 O 0.90369(18) 0.4312(2) 0.1827(2) 0.0466(6) Uani 1 1 d . . . . .
O3 O 0.7484(2) 0.4419(2) 0.2840(2) 0.0522(6) Uani 1 1 d . . . . .
O4 O 0.73976(19) 0.5913(2) 0.10980(19) 0.0486(6) Uani 1 1 d . . . . .
Cl2 Cl 0.72436(6) 0.12871(6) 0.24187(6) 0.03610(17) Uani 1 1 d . . . . .
O5 O 0.7918(3) 0.1799(3) 0.2600(2) 0.0683(8) Uani 1 1 d . . . . .
O6 O 0.7672(2) 0.0827(3) 0.1642(2) 0.0580(7) Uani 1 1 d . . . . .
O7 O 0.7073(5) 0.0468(4) 0.3398(3) 0.1173(17) Uani 1 1 d . . . . .
O8 O 0.6176(3) 0.2189(3) 0.1974(4) 0.0896(12) Uani 1 1 d . . . . .
O9 O 0.5660(2) 0.4654(2) 0.1469(2) 0.0408(5) Uani 1 1 d . . . . .
H9A H 0.578(4) 0.405(4) 0.150(4) 0.061 Uiso 1 1 d . U . . .
H9B H 0.616(4) 0.468(4) 0.175(4) 0.061 Uiso 1 1 d . 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
Co1 N1 2.205(2) . ?
Co1 N2 1.925(2) . ?
Co1 N3 2.208(2) . ?
Co1 N4 2.017(2) . ?
Co1 N5 1.866(2) . ?
Co1 N6 2.040(2) . ?
N1 C1 1.428(3) . ?
N1 C8 1.280(3) . ?
N2 C9 1.349(3) . ?
N2 C13 1.348(3) . ?
N3 C14 1.282(3) . ?
N3 C15 1.426(3) . ?
N4 C22 1.437(3) . ?
N4 C29 1.273(3) . ?
N5 C30 1.348(3) . ?
N5 C34 1.351(3) . ?
N6 C35 1.290(3) . ?
N6 C36 1.431(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.397(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(4) . ?
C4 C5 1.394(4) . ?
C4 C7 1.511(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.467(3) . ?
C9 C10 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C13 C14 1.465(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(4) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C18 C19 1.398(4) . ?
C18 C21 1.504(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.390(4) . ?
C22 C27 1.388(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(4) . ?
C25 C26 1.385(4) . ?
C25 C28 1.508(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.471(4) . ?
C30 C31 1.384(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 C35 1.457(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(4) . ?
C36 C41 1.397(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(4) . ?
C39 C40 1.391(4) . ?
C39 C42 1.515(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 O1 1.433(2) . ?
Cl1 O2 1.427(2) . ?
Cl1 O3 1.437(2) . ?
Cl1 O4 1.444(2) . ?
Cl2 O5 1.428(3) . ?
Cl2 O6 1.407(2) . ?
Cl2 O7 1.387(4) . ?
Cl2 O8 1.453(4) . ?
O9 H9A 0.75(5) . ?
O9 H9B 0.82(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 155.32(8) . . ?
N2 Co1 N1 77.22(8) . . ?
N2 Co1 N3 78.13(8) . . ?
N2 Co1 N4 96.31(9) . . ?
N2 Co1 N6 103.42(8) . . ?
N4 Co1 N1 97.07(8) . . ?
N4 Co1 N3 84.51(8) . . ?
N4 Co1 N6 159.92(9) . . ?
N5 Co1 N1 104.70(8) . . ?
N5 Co1 N2 176.15(9) . . ?
N5 Co1 N3 99.84(8) . . ?
N5 Co1 N4 80.20(9) . . ?
N5 Co1 N6 79.98(9) . . ?
N6 Co1 N1 90.96(8) . . ?
N6 Co1 N3 95.81(8) . . ?
C1 N1 Co1 128.18(17) . . ?
C8 N1 Co1 111.83(17) . . ?
C8 N1 C1 119.6(2) . . ?
C9 N2 Co1 120.47(16) . . ?
C13 N2 Co1 119.29(17) . . ?
C13 N2 C9 119.6(2) . . ?
C14 N3 Co1 110.28(17) . . ?
C14 N3 C15 119.9(2) . . ?
C15 N3 Co1 127.61(15) . . ?
C22 N4 Co1 123.27(16) . . ?
C29 N4 Co1 113.71(17) . . ?
C29 N4 C22 121.6(2) . . ?
C30 N5 Co1 119.03(17) . . ?
C30 N5 C34 121.1(2) . . ?
C34 N5 Co1 119.61(17) . . ?
C35 N6 Co1 113.08(17) . . ?
C35 N6 C36 119.1(2) . . ?
C36 N6 Co1 127.37(15) . . ?
C2 C1 N1 118.9(2) . . ?
C2 C1 C6 119.8(2) . . ?
C6 C1 N1 121.3(2) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C7 121.3(3) . . ?
C5 C4 C7 120.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8 121.6 . . ?
N1 C8 C9 116.7(2) . . ?
C9 C8 H8 121.6 . . ?
N2 C9 C8 113.6(2) . . ?
N2 C9 C10 121.7(2) . . ?
C10 C9 C8 124.6(2) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 121.6(2) . . ?
N2 C13 C14 114.1(2) . . ?
C12 C13 C14 124.1(2) . . ?
N3 C14 C13 117.7(2) . . ?
N3 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C16 C15 N3 121.2(2) . . ?
C20 C15 N3 119.2(2) . . ?
C20 C15 C16 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.9(2) . . ?
C17 C18 C21 120.3(3) . . ?
C19 C18 C21 121.8(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N4 118.7(2) . . ?
C27 C22 N4 120.3(2) . . ?
C27 C22 C23 120.7(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C28 119.9(3) . . ?
C26 C25 C24 118.5(2) . . ?
C26 C25 C28 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 118.7(3) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29 122.1 . . ?
N4 C29 C30 115.7(2) . . ?
C30 C29 H29 122.1 . . ?
N5 C30 C29 110.7(2) . . ?
N5 C30 C31 120.7(2) . . ?
C31 C30 C29 128.7(2) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(2) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.3(2) . . ?
C34 C33 H33 120.8 . . ?
N5 C34 C33 120.9(2) . . ?
N5 C34 C35 111.0(2) . . ?
C33 C34 C35 127.9(2) . . ?
N6 C35 C34 116.2(2) . . ?
N6 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C37 C36 N6 120.5(2) . . ?
C37 C36 C41 119.6(2) . . ?
C41 C36 N6 119.8(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 118.3(2) . . ?
C38 C39 C42 121.3(2) . . ?
C40 C39 C42 120.4(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 H41 120.3 . . ?
C40 C41 C36 119.5(2) . . ?
C40 C41 H41 120.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Cl1 O3 108.82(14) . . ?
O1 Cl1 O4 109.05(15) . . ?
O2 Cl1 O1 110.39(15) . . ?
O2 Cl1 O3 110.13(16) . . ?
O2 Cl1 O4 109.19(14) . . ?
O3 Cl1 O4 109.24(17) . . ?
O5 Cl2 O8 109.7(2) . . ?
O6 Cl2 O5 110.77(16) . . ?
O6 Cl2 O8 106.5(2) . . ?
O7 Cl2 O5 110.4(2) . . ?
O7 Cl2 O6 113.4(2) . . ?
O7 Cl2 O8 105.9(3) . . ?
H9A O9 H9B 112(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -42.9(3) . . . . ?
Co1 N1 C1 C6 135.7(2) . . . . ?
Co1 N1 C8 C9 2.4(3) . . . . ?
Co1 N2 C9 C8 3.5(3) . . . . ?
Co1 N2 C9 C10 -172.7(2) . . . . ?
Co1 N2 C13 C12 170.56(19) . . . . ?
Co1 N2 C13 C14 -5.3(3) . . . . ?
Co1 N3 C14 C13 4.9(3) . . . . ?
Co1 N3 C15 C16 128.6(2) . . . . ?
Co1 N3 C15 C20 -48.0(3) . . . . ?
Co1 N4 C22 C23 -62.4(3) . . . . ?
Co1 N4 C22 C27 111.5(2) . . . . ?
Co1 N4 C29 C30 8.8(3) . . . . ?
Co1 N5 C30 C29 -1.7(3) . . . . ?
Co1 N5 C30 C31 176.77(19) . . . . ?
Co1 N5 C34 C33 -176.74(18) . . . . ?
Co1 N5 C34 C35 -1.7(3) . . . . ?
Co1 N6 C35 C34 2.9(3) . . . . ?
Co1 N6 C36 C37 47.7(3) . . . . ?
Co1 N6 C36 C41 -129.2(2) . . . . ?
N1 Co1 N5 C30 99.68(19) . . . . ?
N1 Co1 N5 C34 -85.86(19) . . . . ?
N1 C1 C2 C3 178.6(2) . . . . ?
N1 C1 C6 C5 -178.0(2) . . . . ?
N1 C8 C9 N2 -3.8(3) . . . . ?
N1 C8 C9 C10 172.2(3) . . . . ?
N2 C9 C10 C11 2.6(4) . . . . ?
N2 C13 C14 N3 -0.4(3) . . . . ?
N3 Co1 N5 C30 -77.75(19) . . . . ?
N3 Co1 N5 C34 96.71(19) . . . . ?
N3 C15 C16 C17 -174.5(2) . . . . ?
N3 C15 C20 C19 174.8(2) . . . . ?
N4 Co1 N5 C30 4.87(18) . . . . ?
N4 Co1 N5 C34 179.3(2) . . . . ?
N4 C22 C23 C24 170.8(2) . . . . ?
N4 C22 C27 C26 -171.0(2) . . . . ?
N4 C29 C30 N5 -5.0(3) . . . . ?
N4 C29 C30 C31 176.7(3) . . . . ?
N5 C30 C31 C32 -0.2(4) . . . . ?
N5 C34 C35 N6 -1.0(3) . . . . ?
N6 Co1 N5 C30 -172.0(2) . . . . ?
N6 Co1 N5 C34 2.49(18) . . . . ?
N6 C36 C37 C38 -174.3(2) . . . . ?
N6 C36 C41 C40 175.1(2) . . . . ?
C1 N1 C8 C9 175.6(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C2 C3 C4 C7 -175.5(2) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 C4 C5 C6 176.0(3) . . . . ?
C8 N1 C1 C2 145.2(2) . . . . ?
C8 N1 C1 C6 -36.2(3) . . . . ?
C8 C9 C10 C11 -173.1(3) . . . . ?
C9 N2 C13 C12 -0.6(4) . . . . ?
C9 N2 C13 C14 -176.5(2) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 N2 1.8(4) . . . . ?
C11 C12 C13 C14 177.3(2) . . . . ?
C12 C13 C14 N3 -176.2(2) . . . . ?
C13 N2 C9 C8 174.6(2) . . . . ?
C13 N2 C9 C10 -1.6(4) . . . . ?
C14 N3 C15 C16 -33.0(3) . . . . ?
C14 N3 C15 C20 150.5(2) . . . . ?
C15 N3 C14 C13 169.4(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C15 C20 C19 -1.9(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C21 177.5(3) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C20 C15 C16 C17 2.1(4) . . . . ?
C21 C18 C19 C20 -177.3(2) . . . . ?
C22 N4 C29 C30 175.4(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C22 C27 C26 2.8(4) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C23 C24 C25 C28 -177.8(2) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C27 C22 C23 C24 -3.1(4) . . . . ?
C28 C25 C26 C27 177.4(3) . . . . ?
C29 N4 C22 C23 132.2(3) . . . . ?
C29 N4 C22 C27 -53.8(3) . . . . ?
C29 C30 C31 C32 178.0(3) . . . . ?
C30 N5 C34 C33 -2.4(4) . . . . ?
C30 N5 C34 C35 172.7(2) . . . . ?
C30 C31 C32 C33 -1.9(4) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C32 C33 C34 N5 0.2(4) . . . . ?
C32 C33 C34 C35 -173.9(2) . . . . ?
C33 C34 C35 N6 173.6(2) . . . . ?
C34 N5 C30 C29 -176.1(2) . . . . ?
C34 N5 C30 C31 2.4(4) . . . . ?
C35 N6 C36 C37 -140.7(2) . . . . ?
C35 N6 C36 C41 42.5(3) . . . . ?
C36 N6 C35 C34 -169.9(2) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C36 C41 C40 -1.8(4) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C37 C38 C39 C42 175.7(2) . . . . ?
C38 C39 C40 C41 3.1(4) . . . . ?
C39 C40 C41 C36 -1.0(4) . . . . ?
C41 C36 C37 C38 2.6(4) . . . . ?
C42 C39 C40 C41 -175.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.720

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2333342'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 Co N10, 2(Cl O4), 0.5(O)'
_chemical_formula_sum            'C46 H50 Cl2 Co N10 O8.50'
_chemical_formula_weight         1008.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6359(3)
_cell_length_b                   26.3995(9)
_cell_length_c                   17.1889(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.6030(10)
_cell_angle_gamma                90
_cell_volume                     4758.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0634 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9496.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93321
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      149.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7966
_reflns_number_total             11787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11787
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+6.7557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1623
_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. Restrained distances
 N4-C24 \\sim N4-C24A
 with sigma of 0.02
 C44-N9 \\sim C44A-N9A
 with sigma of 0.02
 C24-C29 \\sim C24A-C29A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C27-N9 \\sim C27A-N9A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 N9-C43 \\sim N9A-C43A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 N4-C29 \\sim N4-C29A
 with sigma of 0.04
 N4-C25 \\sim N4-C25A
 with sigma of 0.04
 C44-C27 \\sim C44A-C27A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.04
 C24-C28 \\sim C24A-C28A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C29-C25 \\sim C29A-C25A
 with sigma of 0.04
 C28-N9 \\sim C28A-N9A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C27-C43 \\sim C27A-C43A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 N9-C26 \\sim N9A-C26A
 with sigma of 0.04
 Cl1-O1 \\sim Cl1-O1A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O2A
 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O3A
 with sigma of 0.02
 Cl1-O2 \\sim Cl1-O4A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1-O4 \\sim Cl1-O2 \\sim Cl1-O3
 with sigma of 0.02
 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O2-O4 \\sim O3-O4
 with sigma of 0.02
 Cl2-O5 \\sim Cl2-O5A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2-O6A
 with sigma of 0.02
 Cl2-O7 \\sim Cl2-O7A
 with sigma of 0.02
 Cl2-O8 \\sim Cl2-O8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24)
Uanis(C29A) = Uanis(C29)
Uanis(C28A) = Uanis(C28)
Uanis(C27A) = Uanis(C27)
Uanis(C26A) = Uanis(C26)
Uanis(C25A) = Uanis(C25)
Uanis(N9A) = Uanis(N9)
Uanis(C43A) = Uanis(C43)
Uanis(C44A) = Uanis(C44)
Uanis(O5A) = Uanis(O5)
Uanis(O7) = Uanis(O7A)
Uanis(O8) = Uanis(O8A)
Uanis(O6) = Uanis(O6A)
4. Rigid body (RIGU) restrains
 N9, C24, C25, C26, C27, C28, C29, C43, C44, N9A, C44A, C24A, C29A, C28A, C27A,
  C43A, C26A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4, O1A, O2A, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, O7, Cl2, O8, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6, O7, O8, O7A, O8A, O5A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N9A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C24A)=Sof(C29A)=
 Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=1-FVAR(1)
 Sof(N9)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=
 Sof(H28)=Sof(C29)=Sof(H29)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
 Sof(O7A)=Sof(O8A)=Sof(O5A)=Sof(O6A)=1-FVAR(3)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Fixed Sof: O9(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C30(H30), C32(H32), C33(H33), C34(H34),
  C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C25(H25), C26(H26),
 C28(H28), C29(H29), C29A(H29A), C28A(H28A), C26A(H26A), C25A(H25A)
6.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C44A(H44D,H44E,H44F), C43A(H43D,H43E,H43F)
;
_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 0.74993(4) 0.66340(2) 0.59876(2) 0.02237(11) Uani 1 1 d . . . . .
N1 N 0.6003(2) 0.61468(10) 0.59198(15) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.6678(2) 0.67678(9) 0.49655(15) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.8715(2) 0.71533(9) 0.56550(14) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.6777(2) 0.72728(10) 0.65892(15) 0.0272(5) Uani 1 1 d D . . . .
N5 N 0.8317(2) 0.65305(9) 0.70515(15) 0.0245(5) Uani 1 1 d . . . . .
N6 N 0.8559(2) 0.59222(10) 0.59105(16) 0.0275(5) Uani 1 1 d . . . . .
N7 N 0.5491(4) 0.46988(12) 0.82311(19) 0.0508(9) Uani 1 1 d . . . . .
N8 N 1.3289(3) 0.78115(11) 0.74692(17) 0.0379(7) Uani 1 1 d . . . . .
N10 N 0.8026(3) 0.47316(12) 0.3180(2) 0.0450(8) Uani 1 1 d . . . . .
C1 C 0.5832(3) 0.57767(12) 0.64941(19) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.5869(3) 0.59209(13) 0.72745(19) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.598652 0.626786 0.741473 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5738(3) 0.55722(13) 0.7846(2) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.574852 0.568197 0.837352 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5588(3) 0.50534(13) 0.7663(2) 0.0370(8) Uani 1 1 d . . . . .
C5 C 0.5551(4) 0.49121(13) 0.6869(2) 0.0412(8) Uani 1 1 d . . . . .
H5 H 0.544739 0.456528 0.672453 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5661(3) 0.52675(13) 0.6298(2) 0.0361(8) Uani 1 1 d . . . . .
H6 H 0.561980 0.516396 0.576472 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5310(3) 0.61327(13) 0.52249(19) 0.0311(7) Uani 1 1 d . . . . .
H7 H 0.463267 0.589711 0.509213 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5634(3) 0.65004(12) 0.46624(18) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.4972(3) 0.66042(13) 0.39114(19) 0.0323(7) Uani 1 1 d . . . . .
H9 H 0.424860 0.640984 0.369068 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5404(3) 0.70028(13) 0.34916(19) 0.0339(7) Uani 1 1 d . . . . .
H10 H 0.496888 0.708207 0.297761 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6460(3) 0.72830(13) 0.38171(18) 0.0316(7) Uani 1 1 d . . . . .
H11 H 0.673978 0.756045 0.353813 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7102(3) 0.71512(11) 0.45586(17) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.8274(3) 0.73649(12) 0.49862(17) 0.0255(6) Uani 1 1 d . . . . .
H13 H 0.869198 0.764263 0.478725 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9857(3) 0.73378(11) 0.61113(17) 0.0243(6) Uani 1 1 d . . . . .
C15 C 1.0733(3) 0.69872(12) 0.64830(19) 0.0291(7) Uani 1 1 d . . . . .
H15 H 1.053878 0.663612 0.643770 0.035 Uiso 1 1 calc R U . . .
C16 C 1.1878(3) 0.71403(12) 0.69157(19) 0.0296(7) Uani 1 1 d . . . . .
H16 H 1.247066 0.689349 0.715300 0.035 Uiso 1 1 calc R U . . .
C17 C 1.2180(3) 0.76572(12) 0.70103(18) 0.0291(7) Uani 1 1 d . . . . .
C18 C 1.1285(3) 0.80089(12) 0.6628(2) 0.0320(7) Uani 1 1 d . . . . .
H18 H 1.146627 0.836099 0.667503 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0150(3) 0.78489(12) 0.61867(19) 0.0302(7) Uani 1 1 d . . . . .
H19 H 0.956356 0.809204 0.593154 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5516(6) 0.41642(16) 0.8042(3) 0.0696(14) Uani 1 1 d . . . . .
H20A H 0.475656 0.407774 0.765915 0.104 Uiso 1 1 calc R U . . .
H20B H 0.552724 0.396414 0.852311 0.104 Uiso 1 1 calc R U . . .
H20C H 0.628231 0.408938 0.781517 0.104 Uiso 1 1 calc R U . . .
C21 C 0.5487(6) 0.48508(19) 0.9043(2) 0.0720(15) Uani 1 1 d . . . . .
H21A H 0.633171 0.497986 0.927273 0.108 Uiso 1 1 calc R U . . .
H21B H 0.527803 0.455809 0.934823 0.108 Uiso 1 1 calc R U . . .
H21C H 0.484889 0.511707 0.905646 0.108 Uiso 1 1 calc R U . . .
C22 C 1.4230(3) 0.74445(15) 0.7822(2) 0.0409(8) Uani 1 1 d . . . . .
H22A H 1.385783 0.722790 0.818744 0.061 Uiso 1 1 calc R U . . .
H22B H 1.497285 0.762253 0.811092 0.061 Uiso 1 1 calc R U . . .
H22C H 1.449464 0.723543 0.740716 0.061 Uiso 1 1 calc R U . . .
C23 C 1.3532(4) 0.83470(15) 0.7617(2) 0.0464(9) Uani 1 1 d . . . . .
H23A H 1.361954 0.851664 0.712142 0.070 Uiso 1 1 calc R U . . .
H23B H 1.432033 0.838868 0.799713 0.070 Uiso 1 1 calc R U . . .
H23C H 1.281906 0.849720 0.783089 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7394(3) 0.73104(12) 0.72951(18) 0.0287(7) Uani 1 1 d . . . . .
H30 H 0.731280 0.760059 0.760973 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8226(3) 0.68890(12) 0.75954(18) 0.0278(6) Uani 1 1 d . . . . .
C32 C 0.8840(3) 0.68383(15) 0.83719(19) 0.0356(8) Uani 1 1 d . . . . .
H32 H 0.877580 0.709562 0.874957 0.043 Uiso 1 1 calc R U . . .
C33 C 0.9547(3) 0.64056(16) 0.8582(2) 0.0427(9) Uani 1 1 d . . . . .
H33 H 0.997720 0.636388 0.910854 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9627(3) 0.60341(15) 0.8028(2) 0.0398(8) Uani 1 1 d . . . . .
H34 H 1.010413 0.573403 0.816904 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8996(3) 0.61068(13) 0.72588(19) 0.0302(7) Uani 1 1 d . . . . .
C36 C 0.9033(3) 0.57607(12) 0.66025(19) 0.0310(7) Uani 1 1 d . . . . .
H36 H 0.939029 0.543125 0.668254 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8459(3) 0.56047(12) 0.52450(19) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.8491(3) 0.58271(12) 0.4516(2) 0.0332(7) Uani 1 1 d . . . . .
H38 H 0.860238 0.618312 0.448474 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8365(4) 0.55388(13) 0.3837(2) 0.0378(8) Uani 1 1 d . . . . .
H39 H 0.840908 0.569887 0.334736 0.045 Uiso 1 1 calc R U . . .
C40 C 0.8172(3) 0.50117(13) 0.3858(2) 0.0360(8) Uani 1 1 d . . . . .
C41 C 0.8144(3) 0.47886(12) 0.4596(2) 0.0359(8) Uani 1 1 d . . . . .
H41 H 0.801695 0.443363 0.463019 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8297(3) 0.50786(12) 0.5272(2) 0.0340(7) Uani 1 1 d . . . . .
H42 H 0.829325 0.491851 0.576641 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7598(4) 0.42113(15) 0.3184(3) 0.0521(11) Uani 1 1 d . . . . .
H45A H 0.814820 0.402382 0.360072 0.078 Uiso 1 1 calc R U . . .
H45B H 0.764020 0.405505 0.267167 0.078 Uiso 1 1 calc R U . . .
H45C H 0.671714 0.420261 0.328230 0.078 Uiso 1 1 calc R U . . .
C46 C 0.7861(4) 0.49870(16) 0.2424(2) 0.0537(11) Uani 1 1 d . . . . .
H46A H 0.712149 0.521303 0.237672 0.081 Uiso 1 1 calc R U . . .
H46B H 0.772432 0.473535 0.199928 0.081 Uiso 1 1 calc R U . . .
H46C H 0.862674 0.518559 0.238486 0.081 Uiso 1 1 calc R U . . .
N9 N 0.277(2) 0.8531(8) 0.5145(13) 0.107(3) Uani 0.239(5) 1 d D . P A 1
C24 C 0.581(2) 0.7589(6) 0.6159(18) 0.0336(11) Uani 0.239(5) 1 d D . P A 1
C25 C 0.590(2) 0.8115(6) 0.6233(14) 0.0499(14) Uani 0.239(5) 1 d D . P A 1
H25 H 0.665567 0.826311 0.651517 0.060 Uiso 0.239(5) 1 calc R U P A 1
C26 C 0.490(2) 0.8420(8) 0.5895(16) 0.0683(17) Uani 0.239(5) 1 d D . P A 1
H26 H 0.497883 0.877678 0.595580 0.082 Uiso 0.239(5) 1 calc R U P A 1
C27 C 0.3789(19) 0.8224(7) 0.5474(12) 0.0652(17) Uani 0.239(5) 1 d D . P A 1
C28 C 0.3686(17) 0.7698(7) 0.5400(10) 0.0542(15) Uani 0.239(5) 1 d D . P A 1
H28 H 0.294058 0.755400 0.509875 0.065 Uiso 0.239(5) 1 calc R U P A 1
C29 C 0.4660(16) 0.7380(7) 0.5761(12) 0.0395(13) Uani 0.239(5) 1 d D . P A 1
H29 H 0.454934 0.702289 0.573844 0.047 Uiso 0.239(5) 1 calc R U P A 1
C43 C 0.167(2) 0.8318(10) 0.4616(13) 0.105(3) Uani 0.239(5) 1 d D . P A 1
H43A H 0.179072 0.836305 0.406673 0.158 Uiso 0.239(5) 1 calc R U P A 1
H43B H 0.089373 0.849322 0.470033 0.158 Uiso 0.239(5) 1 calc R U P A 1
H43C H 0.159804 0.795628 0.472706 0.158 Uiso 0.239(5) 1 calc R U P A 1
C44 C 0.284(4) 0.9086(10) 0.531(2) 0.145(4) Uani 0.239(5) 1 d D . P A 1
H44A H 0.306692 0.914250 0.587910 0.217 Uiso 0.239(5) 1 calc R U P A 1
H44B H 0.200415 0.924015 0.511832 0.217 Uiso 0.239(5) 1 calc R U P A 1
H44C H 0.348206 0.924103 0.503891 0.217 Uiso 0.239(5) 1 calc R U P A 1
Cl1 Cl -0.19677(9) 0.88363(4) 0.43661(5) 0.0434(2) Uani 1 1 d D . . . .
O1 O -0.1478(14) 0.8698(4) 0.5130(5) 0.092(5) Uani 0.442(13) 1 d D . P B 1
O2 O -0.1012(11) 0.9097(4) 0.4055(8) 0.118(5) Uani 0.442(13) 1 d D . P B 1
O3 O -0.2922(11) 0.9226(4) 0.4417(9) 0.055(3) Uani 0.442(13) 1 d D . P B 1
O4 O -0.2487(14) 0.8459(5) 0.3905(9) 0.117(8) Uani 0.442(13) 1 d D . P B 1
Cl2 Cl 0.18048(9) 0.67037(5) 0.43065(6) 0.0558(3) Uani 1 1 d D . . . .
O5 O 0.1814(7) 0.6261(3) 0.3814(5) 0.0863(19) Uani 0.591(8) 1 d D . P C 1
O6 O 0.257(3) 0.6465(9) 0.4951(14) 0.070(4) Uani 0.591(8) 1 d D . P C 1
O7 O 0.2260(14) 0.7115(4) 0.3925(6) 0.092(3) Uani 0.591(8) 1 d D . P C 1
O8 O 0.0557(13) 0.6830(6) 0.445(2) 0.052(3) Uani 0.591(8) 1 d D . P C 1
O9 O 0.1099(10) 0.5457(4) 0.2656(7) 0.135(4) Uani 0.5 1 d . . P . .
O1A O -0.2389(11) 0.8557(4) 0.4966(7) 0.105(4) Uani 0.558(13) 1 d D . P B 2
O2A O -0.0615(5) 0.8852(3) 0.4598(5) 0.077(3) Uani 0.558(13) 1 d D . P B 2
O3A O -0.2553(13) 0.9312(4) 0.4252(8) 0.077(4) Uani 0.558(13) 1 d D . P B 2
O4A O -0.2245(16) 0.8547(6) 0.3674(7) 0.103(5) Uani 0.558(13) 1 d D . P B 2
N9A N 0.3628(8) 0.8894(3) 0.5415(4) 0.107(3) Uani 0.761(5) 1 d D . P A 2
C44A C 0.4115(14) 0.9418(4) 0.5502(7) 0.145(4) Uani 0.761(5) 1 d D . P A 2
H44D H 0.423725 0.951585 0.606001 0.217 Uiso 0.761(5) 1 calc R U P A 2
H44E H 0.349950 0.964758 0.519437 0.217 Uiso 0.761(5) 1 calc R U P A 2
H44F H 0.493126 0.943881 0.531097 0.217 Uiso 0.761(5) 1 calc R U P A 2
C24A C 0.6025(7) 0.76941(19) 0.6289(5) 0.0336(11) Uani 0.761(5) 1 d D . P A 2
C29A C 0.4876(5) 0.7595(2) 0.5796(3) 0.0395(13) Uani 0.761(5) 1 d D . P A 2
H29A H 0.464193 0.725676 0.565022 0.047 Uiso 0.761(5) 1 calc R U P A 2
C28A C 0.4066(6) 0.7995(3) 0.5514(3) 0.0542(15) Uani 0.761(5) 1 d D . P A 2
H28A H 0.325787 0.792593 0.520522 0.065 Uiso 0.761(5) 1 calc R U P A 2
C27A C 0.4434(8) 0.8494(3) 0.5682(4) 0.0652(17) Uani 0.761(5) 1 d D . P A 2
C43A C 0.2358(8) 0.8803(4) 0.4988(5) 0.105(3) Uani 0.761(5) 1 d D . P A 2
H43D H 0.190591 0.912620 0.489025 0.158 Uiso 0.761(5) 1 calc R U P A 2
H43E H 0.189394 0.858265 0.530112 0.158 Uiso 0.761(5) 1 calc R U P A 2
H43F H 0.241366 0.863888 0.448367 0.158 Uiso 0.761(5) 1 calc R U P A 2
C26A C 0.5629(8) 0.8587(2) 0.6117(4) 0.0683(17) Uani 0.761(5) 1 d D . P A 2
H26A H 0.591530 0.892702 0.620004 0.082 Uiso 0.761(5) 1 calc R U P A 2
C25A C 0.6413(7) 0.8195(2) 0.6431(4) 0.0499(14) Uani 0.761(5) 1 d D . P A 2
H25A H 0.721717 0.826659 0.674401 0.060 Uiso 0.761(5) 1 calc R U P A 2
O7A O 0.235(2) 0.7207(6) 0.4274(9) 0.092(3) Uani 0.409(8) 1 d D . P C 2
O8A O 0.0521(19) 0.6688(11) 0.444(3) 0.052(3) Uani 0.409(8) 1 d D . P C 2
O5A O 0.1841(10) 0.6562(6) 0.3502(6) 0.0863(19) Uani 0.409(8) 1 d D . P C 2
O6A O 0.268(4) 0.6598(14) 0.500(2) 0.070(4) Uani 0.409(8) 1 d D . P C 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
Co1 N1 2.034(3) . ?
Co1 N2 1.861(2) . ?
Co1 N3 2.031(3) . ?
Co1 N4 2.184(3) . ?
Co1 N5 1.909(2) . ?
Co1 N6 2.207(3) . ?
N1 C1 1.422(4) . ?
N1 C7 1.296(4) . ?
N2 C8 1.345(4) . ?
N2 C12 1.350(4) . ?
N3 C13 1.294(4) . ?
N3 C14 1.418(4) . ?
N4 C30 1.283(4) . ?
N4 C24 1.433(13) . ?
N4 C24A 1.416(5) . ?
N5 C31 1.345(4) . ?
N5 C35 1.347(4) . ?
N6 C36 1.285(4) . ?
N6 C37 1.408(4) . ?
N7 C4 1.369(4) . ?
N7 C20 1.450(5) . ?
N7 C21 1.453(5) . ?
N8 C17 1.367(4) . ?
N8 C22 1.451(5) . ?
N8 C23 1.452(5) . ?
N10 C40 1.368(4) . ?
N10 C45 1.447(5) . ?
N10 C46 1.448(5) . ?
C1 C2 1.389(4) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(5) . ?
C4 C5 1.410(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.452(4) . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 C13 1.452(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C19 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(4) . ?
C17 C18 1.411(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.461(4) . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C35 C36 1.457(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 C42 1.401(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.408(5) . ?
C40 C41 1.403(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N9 C27 1.392(15) . ?
N9 C43 1.47(2) . ?
N9 C44 1.49(2) . ?
C24 C25 1.396(15) . ?
C24 C29 1.406(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.38(2) . ?
C27 C28 1.399(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(15) . ?
C29 H29 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl1 O1 1.378(7) . ?
Cl1 O2 1.405(7) . ?
Cl1 O3 1.457(9) . ?
Cl1 O4 1.334(8) . ?
Cl1 O1A 1.402(6) . ?
Cl1 O2A 1.428(6) . ?
Cl1 O3A 1.400(8) . ?
Cl1 O4A 1.404(8) . ?
Cl2 O5 1.445(7) . ?
Cl2 O6 1.408(9) . ?
Cl2 O7 1.396(7) . ?
Cl2 O8 1.432(9) . ?
Cl2 O7A 1.452(12) . ?
Cl2 O8A 1.422(12) . ?
Cl2 O5A 1.438(9) . ?
Cl2 O6A 1.413(13) . ?
N9A C44A 1.477(15) . ?
N9A C27A 1.388(7) . ?
N9A C43A 1.446(13) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C24A C29A 1.391(7) . ?
C24A C25A 1.395(7) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.397(7) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.390(11) . ?
C27A C26A 1.385(12) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.382(8) . ?
C25A H25A 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
N1 Co1 N4 100.47(10) . . ?
N1 Co1 N6 81.98(10) . . ?
N2 Co1 N1 79.99(11) . . ?
N2 Co1 N3 80.03(10) . . ?
N2 Co1 N4 98.83(10) . . ?
N2 Co1 N5 177.06(11) . . ?
N2 Co1 N6 105.61(10) . . ?
N3 Co1 N1 159.93(10) . . ?
N3 Co1 N4 84.43(10) . . ?
N3 Co1 N6 101.68(10) . . ?
N4 Co1 N6 155.47(10) . . ?
N5 Co1 N1 101.03(10) . . ?
N5 Co1 N3 99.01(10) . . ?
N5 Co1 N4 78.29(10) . . ?
N5 Co1 N6 77.29(10) . . ?
C1 N1 Co1 125.75(19) . . ?
C7 N1 Co1 113.0(2) . . ?
C7 N1 C1 120.1(3) . . ?
C8 N2 Co1 119.6(2) . . ?
C8 N2 C12 121.2(3) . . ?
C12 N2 Co1 119.1(2) . . ?
C13 N3 Co1 112.9(2) . . ?
C13 N3 C14 119.6(3) . . ?
C14 N3 Co1 127.09(19) . . ?
C30 N4 Co1 110.0(2) . . ?
C30 N4 C24 130.8(11) . . ?
C30 N4 C24A 116.9(3) . . ?
C24 N4 Co1 119.0(12) . . ?
C24A N4 Co1 131.0(3) . . ?
C31 N5 Co1 119.4(2) . . ?
C31 N5 C35 119.9(3) . . ?
C35 N5 Co1 120.7(2) . . ?
C36 N6 Co1 110.6(2) . . ?
C36 N6 C37 121.3(3) . . ?
C37 N6 Co1 125.9(2) . . ?
C4 N7 C20 120.0(4) . . ?
C4 N7 C21 120.6(3) . . ?
C20 N7 C21 119.2(3) . . ?
C17 N8 C22 120.7(3) . . ?
C17 N8 C23 120.1(3) . . ?
C22 N8 C23 119.1(3) . . ?
C40 N10 C45 120.0(4) . . ?
C40 N10 C46 119.5(3) . . ?
C45 N10 C46 117.1(3) . . ?
C2 C1 N1 119.7(3) . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 N1 121.5(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
N7 C4 C3 121.7(3) . . ?
N7 C4 C5 121.1(3) . . ?
C3 C4 C5 117.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7 122.2 . . ?
N1 C7 C8 115.6(3) . . ?
C8 C7 H7 122.2 . . ?
N2 C8 C7 111.4(3) . . ?
N2 C8 C9 120.9(3) . . ?
C9 C8 C7 127.6(3) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 120.6(3) . . ?
N2 C12 C13 111.2(3) . . ?
C11 C12 C13 128.1(3) . . ?
N3 C13 C12 115.8(3) . . ?
N3 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C15 C14 N3 118.2(3) . . ?
C19 C14 N3 123.0(3) . . ?
C19 C14 C15 118.8(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
N8 C17 C16 121.0(3) . . ?
N8 C17 C18 121.5(3) . . ?
C16 C17 C18 117.5(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C30 H30 121.3 . . ?
N4 C30 C31 117.3(3) . . ?
C31 C30 H30 121.3 . . ?
N5 C31 C30 113.6(3) . . ?
N5 C31 C32 121.5(3) . . ?
C32 C31 C30 124.9(3) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
N5 C35 C34 121.2(3) . . ?
N5 C35 C36 113.5(3) . . ?
C34 C35 C36 125.3(3) . . ?
N6 C36 C35 116.9(3) . . ?
N6 C36 H36 121.6 . . ?
C35 C36 H36 121.6 . . ?
C38 C37 N6 118.1(3) . . ?
C38 C37 C42 118.1(3) . . ?
C42 C37 N6 123.8(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
N10 C40 C39 120.6(3) . . ?
N10 C40 C41 121.8(3) . . ?
C41 C40 C39 117.6(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
N10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C27 N9 C43 120.9(17) . . ?
C27 N9 C44 119(2) . . ?
C43 N9 C44 119.9(18) . . ?
C25 C24 N4 119.7(13) . . ?
C25 C24 C29 118.5(13) . . ?
C29 C24 N4 120.9(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.3(17) . . ?
C27 C26 H26 118.8 . . ?
N9 C27 C28 119.8(17) . . ?
C26 C27 N9 122.3(18) . . ?
C26 C27 C28 117.9(14) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(16) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0(15) . . ?
C28 C29 H29 120.0 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 H44A 109.5 . . ?
N9 C44 H44B 109.5 . . ?
N9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 Cl1 O2 108.0(6) . . ?
O1 Cl1 O3 106.6(7) . . ?
O2 Cl1 O3 103.5(5) . . ?
O4 Cl1 O1 115.0(7) . . ?
O4 Cl1 O2 113.1(8) . . ?
O4 Cl1 O3 109.8(8) . . ?
O1A Cl1 O2A 103.9(5) . . ?
O1A Cl1 O4A 106.8(8) . . ?
O3A Cl1 O1A 112.7(7) . . ?
O3A Cl1 O2A 114.7(6) . . ?
O3A Cl1 O4A 110.1(8) . . ?
O4A Cl1 O2A 108.2(8) . . ?
O6 Cl2 O5 92.3(14) . . ?
O6 Cl2 O8 113(2) . . ?
O7 Cl2 O5 108.5(6) . . ?
O7 Cl2 O6 121.2(12) . . ?
O7 Cl2 O8 107.9(11) . . ?
O8 Cl2 O5 112.9(10) . . ?
O8A Cl2 O7A 115.5(15) . . ?
O8A Cl2 O5A 109(2) . . ?
O5A Cl2 O7A 97.3(8) . . ?
O6A Cl2 O7A 90.2(16) . . ?
O6A Cl2 O8A 112(3) . . ?
O6A Cl2 O5A 130(3) . . ?
C27A N9A C44A 119.5(9) . . ?
C27A N9A C43A 121.0(9) . . ?
C43A N9A C44A 119.3(7) . . ?
N9A C44A H44D 109.5 . . ?
N9A C44A H44E 109.5 . . ?
N9A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C29A C24A N4 117.4(4) . . ?
C29A C24A C25A 119.3(5) . . ?
C25A C24A N4 123.2(5) . . ?
C24A C29A H29A 120.1 . . ?
C24A C29A C28A 119.8(6) . . ?
C28A C29A H29A 120.1 . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A C29A 120.6(6) . . ?
C27A C28A H28A 119.7 . . ?
N9A C27A C28A 121.0(8) . . ?
C26A C27A N9A 120.3(8) . . ?
C26A C27A C28A 118.8(5) . . ?
N9A C43A H43D 109.5 . . ?
N9A C43A H43E 109.5 . . ?
N9A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C27A C26A H26A 119.4 . . ?
C25A C26A C27A 121.2(7) . . ?
C25A C26A H26A 119.4 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0(6) . . ?
C26A C25A H25A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 54.0(4) . . . . ?
Co1 N1 C1 C6 -124.3(3) . . . . ?
Co1 N1 C7 C8 -6.6(4) . . . . ?
Co1 N2 C8 C7 0.3(4) . . . . ?
Co1 N2 C8 C9 177.6(2) . . . . ?
Co1 N2 C12 C11 -175.6(2) . . . . ?
Co1 N2 C12 C13 6.7(3) . . . . ?
Co1 N3 C13 C12 -7.6(3) . . . . ?
Co1 N3 C14 C15 49.8(4) . . . . ?
Co1 N3 C14 C19 -131.8(3) . . . . ?
Co1 N4 C30 C31 -11.4(3) . . . . ?
Co1 N4 C24 C25 -136(2) . . . . ?
Co1 N4 C24 C29 54(3) . . . . ?
Co1 N4 C24A C29A 54.1(10) . . . . ?
Co1 N4 C24A C25A -122.4(7) . . . . ?
Co1 N5 C31 C30 4.7(3) . . . . ?
Co1 N5 C31 C32 -177.8(2) . . . . ?
Co1 N5 C35 C34 178.1(3) . . . . ?
Co1 N5 C35 C36 0.5(4) . . . . ?
Co1 N6 C36 C35 -11.0(4) . . . . ?
Co1 N6 C37 C38 46.5(4) . . . . ?
Co1 N6 C37 C42 -131.9(3) . . . . ?
N1 Co1 N2 C8 -2.9(2) . . . . ?
N1 Co1 N2 C12 173.5(2) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
N1 C1 C6 C5 177.2(3) . . . . ?
N1 C7 C8 N2 4.4(4) . . . . ?
N1 C7 C8 C9 -172.7(3) . . . . ?
N2 C8 C9 C10 -1.7(5) . . . . ?
N2 C12 C13 N3 1.3(4) . . . . ?
N3 Co1 N2 C8 175.2(2) . . . . ?
N3 Co1 N2 C12 -8.4(2) . . . . ?
N3 C14 C15 C16 178.0(3) . . . . ?
N3 C14 C19 C18 -178.9(3) . . . . ?
N4 Co1 N2 C8 -102.1(2) . . . . ?
N4 Co1 N2 C12 74.3(2) . . . . ?
N4 C30 C31 N5 5.6(4) . . . . ?
N4 C30 C31 C32 -171.8(3) . . . . ?
N4 C24 C25 C26 -172(3) . . . . ?
N4 C24 C29 C28 175(2) . . . . ?
N4 C24A C29A C28A 176.9(6) . . . . ?
N4 C24A C25A C26A 179.8(7) . . . . ?
N5 C31 C32 C33 -0.6(5) . . . . ?
N5 C35 C36 N6 7.9(4) . . . . ?
N6 Co1 N2 C8 75.7(2) . . . . ?
N6 Co1 N2 C12 -107.9(2) . . . . ?
N6 C37 C38 C39 -178.3(3) . . . . ?
N6 C37 C42 C41 176.9(3) . . . . ?
N7 C4 C5 C6 -179.4(4) . . . . ?
N8 C17 C18 C19 -177.9(3) . . . . ?
N10 C40 C41 C42 179.8(3) . . . . ?
C1 N1 C7 C8 -174.9(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C3 C4 N7 178.2(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N1 C1 C2 -139.3(3) . . . . ?
C7 N1 C1 C6 42.4(4) . . . . ?
C7 C8 C9 C10 175.2(3) . . . . ?
C8 N2 C12 C11 0.7(4) . . . . ?
C8 N2 C12 C13 -177.0(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C10 C11 C12 N2 -2.3(5) . . . . ?
C10 C11 C12 C13 175.0(3) . . . . ?
C11 C12 C13 N3 -176.2(3) . . . . ?
C12 N2 C8 C7 -176.0(3) . . . . ?
C12 N2 C8 C9 1.3(5) . . . . ?
C13 N3 C14 C15 -138.9(3) . . . . ?
C13 N3 C14 C19 39.4(4) . . . . ?
C14 N3 C13 C12 180.0(2) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
C15 C16 C17 N8 176.9(3) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?
C20 N7 C4 C3 -171.4(4) . . . . ?
C20 N7 C4 C5 8.2(6) . . . . ?
C21 N7 C4 C3 2.5(6) . . . . ?
C21 N7 C4 C5 -177.9(4) . . . . ?
C22 N8 C17 C16 4.8(5) . . . . ?
C22 N8 C17 C18 -176.6(3) . . . . ?
C23 N8 C17 C16 -174.5(3) . . . . ?
C23 N8 C17 C18 4.1(5) . . . . ?
C30 N4 C24 C25 40(4) . . . . ?
C30 N4 C24 C29 -130(2) . . . . ?
C30 N4 C24A C29A -144.1(6) . . . . ?
C30 N4 C24A C25A 39.4(10) . . . . ?
C30 C31 C32 C33 176.6(3) . . . . ?
C31 N5 C35 C34 -0.9(5) . . . . ?
C31 N5 C35 C36 -178.5(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 N5 0.0(5) . . . . ?
C33 C34 C35 C36 177.3(3) . . . . ?
C34 C35 C36 N6 -169.6(3) . . . . ?
C35 N5 C31 C30 -176.3(3) . . . . ?
C35 N5 C31 C32 1.2(5) . . . . ?
C36 N6 C37 C38 -152.0(3) . . . . ?
C36 N6 C37 C42 29.6(5) . . . . ?
C37 N6 C36 C35 -175.1(3) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C38 C37 C42 C41 -1.5(5) . . . . ?
C38 C39 C40 N10 178.8(3) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C37 1.4(5) . . . . ?
C42 C37 C38 C39 0.2(5) . . . . ?
C45 N10 C40 C39 -168.7(3) . . . . ?
C45 N10 C40 C41 11.7(5) . . . . ?
C46 N10 C40 C39 -10.1(5) . . . . ?
C46 N10 C40 C41 170.3(3) . . . . ?
N9 C27 C28 C29 -176(2) . . . . ?
C24 N4 C30 C31 172.8(16) . . . . ?
C24 C25 C26 C27 -1(5) . . . . ?
C25 C24 C29 C28 5(4) . . . . ?
C25 C26 C27 N9 179(3) . . . . ?
C25 C26 C27 C28 1(4) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C24 -5(4) . . . . ?
C29 C24 C25 C26 -2(5) . . . . ?
C43 N9 C27 C26 172(2) . . . . ?
C43 N9 C27 C28 -10(4) . . . . ?
C44 N9 C27 C26 -5(4) . . . . ?
C44 N9 C27 C28 173(3) . . . . ?
N9A C27A C26A C25A 175.7(7) . . . . ?
C44A N9A C27A C28A -171.1(7) . . . . ?
C44A N9A C27A C26A 8.3(11) . . . . ?
C24A N4 C30 C31 -176.8(5) . . . . ?
C24A C29A C28A C27A 4.1(10) . . . . ?
C29A C24A C25A C26A 3.4(12) . . . . ?
C29A C28A C27A N9A -179.0(6) . . . . ?
C29A C28A C27A C26A 1.6(9) . . . . ?
C28A C27A C26A C25A -4.8(10) . . . . ?
C27A C26A C25A C24A 2.3(11) . . . . ?
C43A N9A C27A C28A 3.1(11) . . . . ?
C43A N9A C27A C26A -177.5(7) . . . . ?
C25A C24A C29A C28A -6.6(11) . . . . ?

_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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2333343'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 Co N6 S4, 2(Cl O4)'
_chemical_formula_sum            'C42 H38 Cl2 Co N6 O8 S4'
_chemical_formula_weight         1012.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.6346(3)
_cell_length_b                   10.2111(4)
_cell_length_c                   22.5333(8)
_cell_angle_alpha                88.0330(10)
_cell_angle_beta                 85.7490(10)
_cell_angle_gamma                82.9460(10)
_cell_volume                     2193.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.191
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            147301
_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         33.191
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      149.99
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13706
_reflns_number_total             16740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         16740
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1043
_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. Restrained distances
 Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7 \\sim Cl2-O8
 with sigma of 0.02
 O5-O6 \\sim O5-O7 \\sim O5-O8 \\sim O6-O7 \\sim O6-O8 \\sim O7-O8
 with sigma of 0.02
 Cl2-O5 \\sim Cl2-O5A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2-O6A
 with sigma of 0.02
 Cl2-O7 \\sim Cl2-O7A
 with sigma of 0.02
 Cl2-O8 \\sim Cl2-O8A
 with sigma of 0.02
 O5A-O6A \\sim O5A-O7A \\sim O5A-O8A \\sim O6A-O7A \\sim O6A-O8A \\sim O7A-O8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8A) = Uanis(O8)
Uanis(O7) = Uanis(O7A)
Uanis(O6A) = Uanis(O6)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(O6A)=Sof(O8A)=Sof(O7A)=Sof(O5A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37),
 C38(H38), C40(H40), C41(H41)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C)
;
_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 0.75597(2) 0.67544(2) 0.25302(2) 0.01788(4) Uani 1 1 d . . . . .
S1 S 0.43612(5) 1.27016(5) 0.09759(2) 0.03683(10) Uani 1 1 d . . . . .
S2 S 1.02086(6) 0.12202(6) 0.07627(2) 0.04959(14) Uani 1 1 d . . . . .
S3 S 0.11367(4) 0.50375(5) 0.42064(2) 0.03142(9) Uani 1 1 d . . . . .
S4 S 1.23714(6) 1.12753(6) 0.35978(2) 0.04531(13) Uani 1 1 d . . . . .
N1 N 0.61389(12) 0.85010(12) 0.27597(5) 0.0203(2) Uani 1 1 d . . . . .
N2 N 0.71881(12) 0.65905(12) 0.34344(5) 0.0195(2) Uani 1 1 d . . . . .
N3 N 0.87361(13) 0.48485(12) 0.27815(5) 0.0214(2) Uani 1 1 d . . . . .
N4 N 0.57790(12) 0.56927(12) 0.23522(5) 0.0204(2) Uani 1 1 d . . . . .
N5 N 0.77792(12) 0.64082(12) 0.16375(5) 0.0194(2) Uani 1 1 d . . . . .
N6 N 0.92391(12) 0.79450(12) 0.21756(5) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.56825(15) 0.95251(14) 0.23509(6) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.54399(17) 0.91503(16) 0.17826(7) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.558159 0.824311 0.168604 0.031 Uiso 1 1 calc R U . . .
C3 C 0.49938(17) 1.00886(17) 0.13570(7) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.480659 0.982219 0.097403 0.033 Uiso 1 1 calc R U . . .
C4 C 0.48199(16) 1.14227(16) 0.14909(7) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.50464(18) 1.17863(16) 0.20664(7) 0.0291(3) Uani 1 1 d . . . . .
H5 H 0.489986 1.269248 0.216458 0.035 Uiso 1 1 calc R U . . .
C6 C 0.54782(16) 1.08540(15) 0.24937(7) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.563448 1.111647 0.288127 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4278(2) 1.1852(2) 0.02988(9) 0.0471(5) Uani 1 1 d . . . . .
H7A H 0.407041 1.249694 -0.002448 0.071 Uiso 1 1 calc R U . . .
H7B H 0.353815 1.127144 0.034975 0.071 Uiso 1 1 calc R U . . .
H7C H 0.518081 1.132394 0.020085 0.071 Uiso 1 1 calc R U . . .
C8 C 0.57290(15) 0.85839(15) 0.33152(6) 0.0223(2) Uani 1 1 d . . . . .
H8 H 0.511679 0.931963 0.346304 0.027 Uiso 1 1 calc R U . . .
C9 C 0.62508(15) 0.74902(15) 0.37092(6) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.57881(17) 0.73249(17) 0.43037(6) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.513875 0.797616 0.449802 0.033 Uiso 1 1 calc R U . . .
C11 C 0.63038(19) 0.61801(17) 0.46041(6) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.601026 0.604460 0.501107 0.036 Uiso 1 1 calc R U . . .
C12 C 0.72480(17) 0.52284(16) 0.43139(6) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.759413 0.443523 0.451461 0.031 Uiso 1 1 calc R U . . .
C13 C 0.76687(15) 0.54750(14) 0.37209(6) 0.0206(2) Uani 1 1 d . . . . .
C14 C 0.85307(15) 0.45123(15) 0.33332(6) 0.0221(2) Uani 1 1 d . . . . .
H14 H 0.891856 0.367793 0.348441 0.027 Uiso 1 1 calc R U . . .
C15 C 0.92389(15) 0.38719(15) 0.23560(6) 0.0220(2) Uani 1 1 d . . . . .
C16 C 1.02778(16) 0.41263(17) 0.19179(7) 0.0281(3) Uani 1 1 d . . . . .
H16 H 1.077703 0.486612 0.194482 0.034 Uiso 1 1 calc R U . . .
C17 C 1.05734(18) 0.32870(18) 0.14427(8) 0.0320(3) Uani 1 1 d . . . . .
H17 H 1.128590 0.345069 0.114458 0.038 Uiso 1 1 calc R U . . .
C18 C 0.98397(18) 0.22077(17) 0.13968(7) 0.0302(3) Uani 1 1 d . . . . .
C19 C 0.88429(18) 0.19294(17) 0.18480(7) 0.0295(3) Uani 1 1 d . . . . .
H19 H 0.836602 0.117298 0.182789 0.035 Uiso 1 1 calc R U . . .
C20 C 0.85485(16) 0.27622(15) 0.23276(7) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.787280 0.257159 0.263710 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8517(3) 0.0752(3) 0.06370(10) 0.0547(6) Uani 1 1 d . . . . .
H21A H 0.781521 0.153211 0.065885 0.082 Uiso 1 1 calc R U . . .
H21B H 0.826494 0.009708 0.094136 0.082 Uiso 1 1 calc R U . . .
H21C H 0.855054 0.037097 0.024210 0.082 Uiso 1 1 calc R U . . .
C22 C 0.46280(14) 0.54960(14) 0.27689(6) 0.0206(2) Uani 1 1 d . . . . .
C23 C 0.47639(16) 0.44804(14) 0.31930(6) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.558978 0.386660 0.318552 0.027 Uiso 1 1 calc R U . . .
C24 C 0.36839(16) 0.43661(15) 0.36293(6) 0.0228(3) Uani 1 1 d . . . . .
H24 H 0.377266 0.366774 0.391872 0.027 Uiso 1 1 calc R U . . .
C25 C 0.24769(15) 0.52635(17) 0.36457(6) 0.0256(3) Uani 1 1 d . . . . .
C26 C 0.23530(19) 0.6274(2) 0.32171(9) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.152561 0.688578 0.322206 0.051 Uiso 1 1 calc R U . . .
C27 C 0.34329(18) 0.6397(2) 0.27805(8) 0.0379(4) Uani 1 1 d . . . . .
H27 H 0.334858 0.709659 0.249175 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0441(2) 0.6708(2) 0.43844(8) 0.0375(4) Uani 1 1 d . . . . .
H28A H 0.120736 0.719904 0.447750 0.056 Uiso 1 1 calc R U . . .
H28B H -0.023941 0.670094 0.472950 0.056 Uiso 1 1 calc R U . . .
H28C H -0.002164 0.713423 0.404290 0.056 Uiso 1 1 calc R U . . .
C29 C 0.58121(15) 0.52814(14) 0.18216(6) 0.0213(2) Uani 1 1 d . . . . .
H29 H 0.511315 0.478742 0.170052 0.026 Uiso 1 1 calc R U . . .
C30 C 0.69807(15) 0.56063(14) 0.14057(6) 0.0212(2) Uani 1 1 d . . . . .
C31 C 0.72116(17) 0.52063(17) 0.08196(7) 0.0274(3) Uani 1 1 d . . . . .
H31 H 0.664976 0.461719 0.066288 0.033 Uiso 1 1 calc R U . . .
C32 C 0.82941(17) 0.56978(19) 0.04695(7) 0.0302(3) Uani 1 1 d . . . . .
H32 H 0.848882 0.543263 0.006889 0.036 Uiso 1 1 calc R U . . .
C33 C 0.90882(16) 0.65730(18) 0.07041(6) 0.0276(3) Uani 1 1 d . . . . .
H33 H 0.980655 0.693908 0.046546 0.033 Uiso 1 1 calc R U . . .
C34 C 0.88029(14) 0.69001(15) 0.12994(6) 0.0212(2) Uani 1 1 d . . . . .
C35 C 0.95517(15) 0.77917(15) 0.16138(6) 0.0225(3) Uani 1 1 d . . . . .
H35 H 1.025282 0.824829 0.140923 0.027 Uiso 1 1 calc R U . . .
C36 C 0.99744(14) 0.87813(14) 0.24961(6) 0.0202(2) Uani 1 1 d . . . . .
C37 C 0.94591(15) 0.90868(15) 0.30737(6) 0.0237(3) Uani 1 1 d . . . . .
H37 H 0.862276 0.876086 0.323203 0.028 Uiso 1 1 calc R U . . .
C38 C 1.01452(16) 0.98606(16) 0.34238(7) 0.0269(3) Uani 1 1 d . . . . .
H38 H 0.977745 1.006145 0.381747 0.032 Uiso 1 1 calc R U . . .
C39 C 1.13704(17) 1.03393(16) 0.31962(7) 0.0273(3) Uani 1 1 d . . . . .
C40 C 1.18710(17) 1.00641(18) 0.26079(7) 0.0299(3) Uani 1 1 d . . . . .
H40 H 1.268832 1.041728 0.244522 0.036 Uiso 1 1 calc R U . . .
C41 C 1.11960(16) 0.92889(17) 0.22617(7) 0.0261(3) Uani 1 1 d . . . . .
H41 H 1.155636 0.909901 0.186607 0.031 Uiso 1 1 calc R U . . .
C42 C 1.1678(2) 1.1097(3) 0.43526(9) 0.0483(5) Uani 1 1 d . . . . .
H42A H 1.070945 1.152568 0.439276 0.072 Uiso 1 1 calc R U . . .
H42B H 1.224841 1.151165 0.461762 0.072 Uiso 1 1 calc R U . . .
H42C H 1.169744 1.015758 0.446026 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67181(4) 1.13870(4) 0.42644(2) 0.02602(7) Uani 1 1 d . . . . .
O1 O 0.52354(19) 1.1620(2) 0.43939(9) 0.0719(6) Uani 1 1 d . . . . .
O2 O 0.70567(18) 1.19974(16) 0.36970(7) 0.0495(4) Uani 1 1 d . . . . .
O3 O 0.71423(18) 1.00028(13) 0.42436(7) 0.0460(4) Uani 1 1 d . . . . .
O4 O 0.7386(3) 1.19282(19) 0.47214(10) 0.0810(7) Uani 1 1 d . . . . .
Cl2 Cl 0.30384(4) 0.68069(4) 0.08416(2) 0.03063(8) Uani 1 1 d D . . . .
O5 O 0.2391(4) 0.6318(4) 0.13987(14) 0.0518(9) Uani 0.648(2) 1 d D . P A 1
O6 O 0.4500(2) 0.6906(3) 0.09334(12) 0.0471(6) Uani 0.648(2) 1 d D . P A 1
O7 O 0.2377(3) 0.8205(3) 0.07765(13) 0.0537(7) Uani 0.648(2) 1 d D . P A 1
O8 O 0.2860(4) 0.6120(4) 0.03630(13) 0.0788(10) Uani 0.648(2) 1 d D . P A 1
O6A O 0.4007(5) 0.7323(6) 0.1103(2) 0.0471(6) Uani 0.352(2) 1 d D . P A 2
O8A O 0.3859(7) 0.5791(7) 0.0399(2) 0.0788(10) Uani 0.352(2) 1 d D . P A 2
O7A O 0.2170(5) 0.7622(5) 0.0477(2) 0.0537(7) Uani 0.352(2) 1 d D . P A 2
O5A O 0.2231(8) 0.5969(7) 0.1201(3) 0.0518(9) Uani 0.352(2) 1 d D . 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
Co1 N1 2.1635(13) . ?
Co1 N2 2.0471(11) . ?
Co1 N3 2.2069(13) . ?
Co1 N4 2.2064(12) . ?
Co1 N5 2.0453(11) . ?
Co1 N6 2.2269(12) . ?
S1 C4 1.7544(16) . ?
S1 C7 1.792(2) . ?
S2 C18 1.7664(16) . ?
S2 C21 1.798(3) . ?
S3 C25 1.7687(15) . ?
S3 C28 1.802(2) . ?
S4 C39 1.7543(16) . ?
S4 C42 1.792(2) . ?
N1 C1 1.4199(18) . ?
N1 C8 1.2868(17) . ?
N2 C9 1.3399(18) . ?
N2 C13 1.3390(19) . ?
N3 C14 1.2858(18) . ?
N3 C15 1.4235(18) . ?
N4 C22 1.4281(17) . ?
N4 C29 1.2776(17) . ?
N5 C30 1.3337(18) . ?
N5 C34 1.3377(17) . ?
N6 C35 1.2898(17) . ?
N6 C36 1.4210(18) . ?
C1 C2 1.393(2) . ?
C1 C6 1.392(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C4 C5 1.401(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.466(2) . ?
C9 C10 1.3916(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3910(19) . ?
C13 C14 1.473(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 C20 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(2) . ?
C22 C27 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.4731(19) . ?
C30 C31 1.3899(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3928(19) . ?
C34 C35 1.460(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.3899(19) . ?
C36 C41 1.4042(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(2) . ?
C39 C40 1.402(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(2) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1 O1 1.4289(17) . ?
Cl1 O2 1.4363(14) . ?
Cl1 O3 1.4237(14) . ?
Cl1 O4 1.4159(16) . ?
Cl2 O5 1.460(3) . ?
Cl2 O6 1.455(2) . ?
Cl2 O7 1.497(3) . ?
Cl2 O8 1.339(2) . ?
Cl2 O6A 1.311(5) . ?
Cl2 O8A 1.564(5) . ?
Cl2 O7A 1.397(4) . ?
Cl2 O5A 1.419(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 150.81(4) . . ?
N1 Co1 N4 90.66(5) . . ?
N1 Co1 N6 92.31(4) . . ?
N2 Co1 N1 75.67(5) . . ?
N2 Co1 N3 75.22(5) . . ?
N2 Co1 N4 93.31(4) . . ?
N2 Co1 N6 118.03(4) . . ?
N3 Co1 N6 103.22(5) . . ?
N4 Co1 N3 88.86(5) . . ?
N4 Co1 N6 148.25(4) . . ?
N5 Co1 N1 113.60(5) . . ?
N5 Co1 N2 164.35(5) . . ?
N5 Co1 N3 94.37(5) . . ?
N5 Co1 N4 74.54(4) . . ?
N5 Co1 N6 75.33(4) . . ?
C4 S1 C7 103.44(9) . . ?
C18 S2 C21 102.50(9) . . ?
C25 S3 C28 102.61(8) . . ?
C39 S4 C42 103.77(9) . . ?
C1 N1 Co1 124.90(9) . . ?
C8 N1 Co1 114.94(10) . . ?
C8 N1 C1 120.15(13) . . ?
C9 N2 Co1 118.70(9) . . ?
C13 N2 Co1 119.51(9) . . ?
C13 N2 C9 120.56(12) . . ?
C14 N3 Co1 113.98(10) . . ?
C14 N3 C15 119.97(13) . . ?
C15 N3 Co1 122.26(9) . . ?
C22 N4 Co1 125.17(9) . . ?
C29 N4 Co1 114.43(9) . . ?
C29 N4 C22 120.36(12) . . ?
C30 N5 Co1 119.87(9) . . ?
C30 N5 C34 120.33(12) . . ?
C34 N5 Co1 119.56(9) . . ?
C35 N6 Co1 112.61(9) . . ?
C35 N6 C36 119.69(12) . . ?
C36 N6 Co1 127.68(9) . . ?
C2 C1 N1 116.95(13) . . ?
C6 C1 N1 123.18(13) . . ?
C6 C1 C2 119.86(14) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.60(15) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.96(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 S1 123.98(12) . . ?
C3 C4 C5 118.90(14) . . ?
C5 C4 S1 117.11(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.32(15) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.32(14) . . ?
C5 C6 H6 120.3 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8 121.6 . . ?
N1 C8 C9 116.89(13) . . ?
C9 C8 H8 121.6 . . ?
N2 C9 C8 113.46(12) . . ?
N2 C9 C10 121.49(14) . . ?
C10 C9 C8 124.96(14) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.98(15) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.52(13) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 117.92(14) . . ?
C13 C12 H12 121.0 . . ?
N2 C13 C12 121.49(14) . . ?
N2 C13 C14 113.61(12) . . ?
C12 C13 C14 124.56(14) . . ?
N3 C14 C13 117.23(13) . . ?
N3 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C16 C15 N3 119.72(14) . . ?
C20 C15 N3 119.32(12) . . ?
C20 C15 C16 120.28(14) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.20(15) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.81(14) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 S2 118.62(12) . . ?
C17 C18 C19 119.65(15) . . ?
C19 C18 S2 121.73(14) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.75(16) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.19(14) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N4 119.97(13) . . ?
C27 C22 N4 119.34(13) . . ?
C27 C22 C23 120.42(13) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.59(14) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.58(13) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 S3 117.96(11) . . ?
C24 C25 C26 119.23(14) . . ?
C26 C25 S3 122.79(13) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.45(16) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.73(15) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
S3 C28 H28A 109.5 . . ?
S3 C28 H28B 109.5 . . ?
S3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29 121.4 . . ?
N4 C29 C30 117.12(12) . . ?
C30 C29 H29 121.4 . . ?
N5 C30 C29 112.84(12) . . ?
N5 C30 C31 121.93(13) . . ?
C31 C30 C29 125.11(13) . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.81(14) . . ?
C32 C31 H31 121.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.19(13) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.14(14) . . ?
C34 C33 H33 120.9 . . ?
N5 C34 C33 121.52(13) . . ?
N5 C34 C35 113.63(12) . . ?
C33 C34 C35 124.85(13) . . ?
N6 C35 C34 118.46(12) . . ?
N6 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 N6 117.67(12) . . ?
C37 C36 C41 118.99(13) . . ?
C41 C36 N6 123.33(12) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.20(13) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.79(14) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 S4 124.45(12) . . ?
C38 C39 C40 119.13(14) . . ?
C40 C39 S4 116.42(12) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.07(14) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.78(14) . . ?
C40 C41 H41 120.1 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Cl1 O2 108.53(11) . . ?
O3 Cl1 O1 109.39(13) . . ?
O3 Cl1 O2 109.77(9) . . ?
O4 Cl1 O1 108.64(15) . . ?
O4 Cl1 O2 111.01(13) . . ?
O4 Cl1 O3 109.47(11) . . ?
O5 Cl2 O7 104.78(18) . . ?
O6 Cl2 O5 107.57(19) . . ?
O6 Cl2 O7 104.91(17) . . ?
O8 Cl2 O5 114.5(2) . . ?
O8 Cl2 O6 113.7(2) . . ?
O8 Cl2 O7 110.6(2) . . ?
O6A Cl2 O8A 105.2(3) . . ?
O6A Cl2 O7A 118.6(3) . . ?
O6A Cl2 O5A 116.5(4) . . ?
O7A Cl2 O8A 103.3(3) . . ?
O7A Cl2 O5A 109.8(4) . . ?
O5A Cl2 O8A 100.7(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
Co1 N1 C1 C2 37.12(17) . . . . ?
Co1 N1 C1 C6 -142.71(12) . . . . ?
Co1 N1 C8 C9 -1.08(16) . . . . ?
Co1 N2 C9 C8 -6.82(16) . . . . ?
Co1 N2 C9 C10 169.81(11) . . . . ?
Co1 N2 C13 C12 -169.03(11) . . . . ?
Co1 N2 C13 C14 4.56(16) . . . . ?
Co1 N3 C14 C13 -5.42(16) . . . . ?
Co1 N3 C15 C16 66.06(17) . . . . ?
Co1 N3 C15 C20 -104.48(14) . . . . ?
Co1 N4 C22 C23 -81.78(16) . . . . ?
Co1 N4 C22 C27 92.22(17) . . . . ?
Co1 N4 C29 C30 -2.07(17) . . . . ?
Co1 N5 C30 C29 12.09(17) . . . . ?
Co1 N5 C30 C31 -171.55(12) . . . . ?
Co1 N5 C34 C33 172.95(12) . . . . ?
Co1 N5 C34 C35 -7.39(17) . . . . ?
Co1 N6 C35 C34 -0.11(17) . . . . ?
Co1 N6 C36 C37 -11.82(19) . . . . ?
Co1 N6 C36 C41 167.11(12) . . . . ?
S1 C4 C5 C6 -176.77(13) . . . . ?
S2 C18 C19 C20 -177.53(14) . . . . ?
S3 C25 C26 C27 -179.12(18) . . . . ?
S4 C39 C40 C41 177.21(14) . . . . ?
N1 C1 C2 C3 -179.95(14) . . . . ?
N1 C1 C6 C5 179.33(14) . . . . ?
N1 C8 C9 N2 5.03(19) . . . . ?
N1 C8 C9 C10 -171.45(14) . . . . ?
N2 C9 C10 C11 -1.4(2) . . . . ?
N2 C13 C14 N3 0.98(19) . . . . ?
N3 C15 C16 C17 -167.96(15) . . . . ?
N3 C15 C20 C19 167.53(15) . . . . ?
N4 C22 C23 C24 174.40(13) . . . . ?
N4 C22 C27 C26 -174.67(18) . . . . ?
N4 C29 C30 N5 -6.0(2) . . . . ?
N4 C29 C30 C31 177.77(15) . . . . ?
N5 C30 C31 C32 -1.6(2) . . . . ?
N5 C34 C35 N6 4.7(2) . . . . ?
N6 C36 C37 C38 177.74(14) . . . . ?
N6 C36 C41 C40 -178.14(15) . . . . ?
C1 N1 C8 C9 -179.73(12) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C3 C4 S1 176.10(13) . . . . ?
C2 C3 C4 C5 -2.6(2) . . . . ?
C3 C4 C5 C6 2.0(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C7 S1 C4 C3 -2.29(17) . . . . ?
C7 S1 C4 C5 176.46(14) . . . . ?
C8 N1 C1 C2 -144.37(14) . . . . ?
C8 N1 C1 C6 35.8(2) . . . . ?
C8 C9 C10 C11 174.83(14) . . . . ?
C9 N2 C13 C12 -1.9(2) . . . . ?
C9 N2 C13 C14 171.71(12) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C11 C12 C13 N2 0.1(2) . . . . ?
C11 C12 C13 C14 -172.78(14) . . . . ?
C12 C13 C14 N3 174.33(14) . . . . ?
C13 N2 C9 C8 -174.07(12) . . . . ?
C13 N2 C9 C10 2.5(2) . . . . ?
C14 N3 C15 C16 -137.20(15) . . . . ?
C14 N3 C15 C20 52.3(2) . . . . ?
C15 N3 C14 C13 -163.98(12) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C15 C20 C19 -3.0(2) . . . . ?
C16 C17 C18 S2 177.05(14) . . . . ?
C16 C17 C18 C19 -3.1(3) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C20 C15 C16 C17 2.5(2) . . . . ?
C21 S2 C18 C17 -144.76(17) . . . . ?
C21 S2 C18 C19 35.42(19) . . . . ?
C22 N4 C29 C30 175.66(13) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 S3 178.97(12) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C27 C22 C23 C24 0.5(2) . . . . ?
C28 S3 C25 C24 144.72(13) . . . . ?
C28 S3 C25 C26 -36.93(19) . . . . ?
C29 N4 C22 C23 100.75(17) . . . . ?
C29 N4 C22 C27 -85.2(2) . . . . ?
C29 C30 C31 C32 174.32(15) . . . . ?
C30 N5 C34 C33 -1.4(2) . . . . ?
C30 N5 C34 C35 178.22(13) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C34 2.3(3) . . . . ?
C32 C33 C34 N5 -1.1(2) . . . . ?
C32 C33 C34 C35 179.28(16) . . . . ?
C33 C34 C35 N6 -175.70(15) . . . . ?
C34 N5 C30 C29 -173.54(13) . . . . ?
C34 N5 C30 C31 2.8(2) . . . . ?
C35 N6 C36 C37 169.84(14) . . . . ?
C35 N6 C36 C41 -11.2(2) . . . . ?
C36 N6 C35 C34 178.46(13) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C36 C41 C40 0.8(2) . . . . ?
C37 C38 C39 S4 -177.66(13) . . . . ?
C37 C38 C39 C40 1.9(3) . . . . ?
C38 C39 C40 C41 -2.4(3) . . . . ?
C39 C40 C41 C36 1.0(3) . . . . ?
C41 C36 C37 C38 -1.2(2) . . . . ?
C42 S4 C39 C38 12.71(19) . . . . ?
C42 S4 C39 C40 -166.88(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

