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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_jm101716_0m
_audit_block_doi                 10.5517/ccdc.csd.cc25w81d
_database_code_depnum_ccdc_archive 'CCDC 2022193'
loop_
_audit_author_name
_audit_author_address
'Alexander Nazarenko'
;SUNY College at Buffalo
United States of America
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_mo_jm101716_0m      
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: one water molecule has partial occupancy
;
_vrf_PLAT341_mo_jm101716_0m      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0086 Ang.
RESPONSE: partially disordered structure
;
_vrf_PLAT910_mo_jm101716_0m      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note
RESPONSE: Beamstop corrupted reflectiobs rejected by SAINT
;
# Added during the CSD deposition process: Friday 07 August 2020 04:39 PM
# end Validation Reply Form

_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"1,1',1'',1'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetrakis-(propan-2-ol)cobalt(II) dichloride 1,1',1'',1'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetrakis-(propan-2-ol)cobalt(II)tetrachloridocobaltate dihydrate monoacetonitrile solvate"
_chemical_formula_moiety         
'2(C20 H44 Co N4 O4), 2(Cl), Cl4 Co, 1.69(H2 O), C2 H3 N'
_chemical_formula_sum            'C42 H94.38 Cl6 Co3 N9 O9.69'
_chemical_formula_weight         1270.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3476(7)
_cell_length_b                   10.4026(7)
_cell_length_c                   15.7740(11)
_cell_angle_alpha                76.878(2)
_cell_angle_beta                 78.518(2)
_cell_angle_gamma                89.593(2)
_cell_volume                     1462.74(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0556 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.81
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68318
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.729
_diffrn_reflns_theta_max         25.729
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   sealedtube
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                8409
_reflns_number_total             10954
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 3558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_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     704
_refine_ls_number_reflns         10954
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0353
_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)+(0.0255P)²+0.8912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          disorder
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.02
 O5-H5
 0.85 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.02
 O6-H6
 0.85 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.02
 H10B-O9
 2 with sigma of 0.02
3. Others
 Sof(Co4)=Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=1-FVAR(1)
 Sof(Co3)=Sof(Cl3)=Sof(Cl4)=Sof(Cl6)=FVAR(1)
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(2)
4.a Free rotating group:
 O9(H9C,H9D), O10(H10A,H10B)
4.b Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C16(H16), C19(H19), C30(H30), C33(H33), C36(H36), C39(H39)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C15(H15A,H15B),
 C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C32(H32A,H32B), C35(H35A,H35B), C38(H38A,H38B)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dualspace
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58214(6) 0.85982(6) 0.38134(4) 0.01905(17) Uani 1 1 d . . . . .
O1 O 0.5197(4) 0.6772(3) 0.4809(2) 0.0269(9) Uani 1 1 d D . . . .
H1 H 0.436(4) 0.656(6) 0.511(3) 0.040 Uiso 1 1 d DR . . . .
O2 O 0.3680(4) 0.7964(4) 0.3498(2) 0.0362(10) Uani 1 1 d D . . . .
H2 H 0.308(6) 0.755(6) 0.395(3) 0.054 Uiso 1 1 d DR . . . .
O3 O 0.4087(4) 0.9330(3) 0.4724(2) 0.0232(8) Uani 1 1 d D . . . .
H3 H 0.337(4) 0.879(4) 0.497(4) 0.035 Uiso 1 1 d DR . . . .
O4 O 0.8583(4) 1.0153(4) 0.6039(3) 0.0285(8) Uani 1 1 d . . . . .
H4 H 0.783326 1.052464 0.624205 0.043 Uiso 1 1 calc GR . . . .
N1 N 0.7587(4) 0.7211(4) 0.3546(3) 0.0239(10) Uani 1 1 d . . . . .
N2 N 0.6115(4) 0.8766(4) 0.2284(3) 0.0226(10) Uani 1 1 d . . . . .
N3 N 0.5984(5) 1.0773(4) 0.3281(3) 0.0261(10) Uani 1 1 d . . . . .
N4 N 0.7550(5) 0.9237(4) 0.4521(3) 0.0243(10) Uani 1 1 d . . . . .
C1 C 0.8299(6) 0.7546(6) 0.2594(3) 0.0288(13) Uani 1 1 d . . . . .
H1A H 0.891288 0.681201 0.245438 0.035 Uiso 1 1 calc R . . . .
H1B H 0.894360 0.834625 0.246872 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7189(6) 0.7789(5) 0.2011(3) 0.0275(13) Uani 1 1 d . . . . .
H2A H 0.769117 0.812811 0.138491 0.033 Uiso 1 1 calc R . . . .
H2B H 0.666430 0.694670 0.205252 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6686(6) 1.0136(5) 0.1858(4) 0.0289(13) Uani 1 1 d . . . . .
H3A H 0.658434 1.035621 0.122880 0.035 Uiso 1 1 calc R . . . .
H3B H 0.773649 1.020827 0.187107 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5862(6) 1.1083(5) 0.2337(3) 0.0305(13) Uani 1 1 d . . . . .
H4A H 0.625221 1.199377 0.205008 0.037 Uiso 1 1 calc R . . . .
H4B H 0.481979 1.103838 0.229842 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7406(6) 1.1268(5) 0.3387(4) 0.0324(14) Uani 1 1 d . . . . .
H5A H 0.741426 1.224312 0.327991 0.039 Uiso 1 1 calc R . . . .
H5B H 0.820091 1.102682 0.294040 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7676(6) 1.0700(5) 0.4298(4) 0.0311(13) Uani 1 1 d . . . . .
H6A H 0.866676 1.098729 0.433194 0.037 Uiso 1 1 calc R . . . .
H6B H 0.696099 1.104235 0.473810 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8936(6) 0.8705(6) 0.4130(4) 0.0288(14) Uani 1 1 d . . . . .
H7A H 0.967262 0.874927 0.449580 0.035 Uiso 1 1 calc R . . . .
H7B H 0.931516 0.924563 0.352380 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8687(6) 0.7294(5) 0.4089(4) 0.0301(13) Uani 1 1 d . . . . .
H8A H 0.961742 0.694504 0.382634 0.036 Uiso 1 1 calc R . . . .
H8B H 0.834525 0.674686 0.469777 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6892(6) 0.5869(5) 0.3793(4) 0.0290(13) Uani 1 1 d . . . . .
H9A H 0.766027 0.521069 0.376716 0.035 Uiso 1 1 calc R . . . .
H9B H 0.628798 0.578493 0.335772 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5940(6) 0.5574(5) 0.4717(4) 0.0281(13) Uani 1 1 d . . . . .
H10 H 0.657662 0.535732 0.516661 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4860(7) 0.4439(5) 0.4861(4) 0.0430(16) Uani 1 1 d . . . . .
H11A H 0.418764 0.435393 0.543509 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.538442 0.362009 0.485792 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.430527 0.460331 0.438395 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.4724(6) 0.8516(6) 0.2011(4) 0.0293(13) Uani 1 1 d . . . . .
H12A H 0.419430 0.934686 0.190921 0.035 Uiso 1 1 calc R . . . .
H12B H 0.494616 0.822318 0.144552 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3782(6) 0.7488(5) 0.2705(3) 0.0270(13) Uani 1 1 d . . . . .
H13 H 0.428958 0.663263 0.277411 0.032 Uiso 1 1 calc R . . . .
C14 C 0.2326(6) 0.7296(7) 0.2480(4) 0.0465(17) Uani 1 1 d . . . . .
H14A H 0.177211 0.656430 0.292669 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.247085 0.709129 0.189299 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.178291 0.810628 0.247328 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.4775(6) 1.1411(5) 0.3800(4) 0.0297(13) Uani 1 1 d . . . . .
H15A H 0.514435 1.172071 0.426830 0.036 Uiso 1 1 calc R . . . .
H15B H 0.446705 1.219201 0.339779 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3479(6) 1.0479(5) 0.4222(4) 0.0287(13) Uani 1 1 d . . . . .
H16 H 0.304130 1.022419 0.375193 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2343(7) 1.1071(6) 0.4823(4) 0.0437(16) Uani 1 1 d . . . . .
H17A H 0.154119 1.041850 0.511144 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.196466 1.185131 0.447275 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.278313 1.132795 0.527774 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.7127(6) 0.8688(5) 0.5495(3) 0.0233(12) Uani 1 1 d . . . . .
H18A H 0.686808 0.773763 0.558923 0.028 Uiso 1 1 calc R . . . .
H18B H 0.622599 0.911821 0.571672 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8212(6) 0.8807(5) 0.6077(4) 0.0261(13) Uani 1 1 d . . . . .
H19 H 0.912744 0.838565 0.584686 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7626(7) 0.8053(6) 0.7024(4) 0.0367(14) Uani 1 1 d . . . . .
H20A H 0.830827 0.817623 0.739934 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.751853 0.711129 0.703861 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.667324 0.838372 0.724518 0.055 Uiso 1 1 calc GR . . . .
Co2 Co 0.16012(6) 0.20473(6) 0.82715(4) 0.02039(17) Uani 1 1 d . . . . .
O5 O 0.2198(4) 0.0936(3) 0.7212(2) 0.0252(8) Uani 1 1 d D . . . .
H5 H 0.309(3) 0.092(6) 0.698(4) 0.038 Uiso 1 1 d DR . . . .
O6 O 0.3663(4) 0.1105(4) 0.8539(2) 0.0335(10) Uani 1 1 d D . . . .
H6 H 0.432(5) 0.095(6) 0.811(3) 0.050 Uiso 1 1 d DR . . . .
O7 O 0.3328(4) 0.3417(3) 0.7384(2) 0.0258(8) Uani 1 1 d D . . . .
H7 H 0.401(5) 0.300(5) 0.714(4) 0.039 Uiso 1 1 d DR . . . .
O8 O -0.1168(4) 0.5192(4) 0.6060(3) 0.0316(9) Uani 1 1 d . . . . .
H8 H -0.038853 0.565759 0.590455 0.047 Uiso 1 1 calc GR . . . .
N5 N -0.0103(4) 0.0471(4) 0.8540(3) 0.0235(10) Uani 1 1 d . . . . .
N6 N 0.1335(5) 0.1144(4) 0.9808(3) 0.0262(10) Uani 1 1 d . . . . .
N7 N 0.1401(5) 0.3837(4) 0.8826(3) 0.0279(11) Uani 1 1 d . . . . .
N8 N -0.0152(4) 0.3167(4) 0.7588(3) 0.0240(10) Uani 1 1 d . . . . .
C21 C -0.0810(6) 0.0133(6) 0.9495(3) 0.0293(13) Uani 1 1 d . . . . .
H21A H -0.141113 -0.069595 0.962917 0.035 Uiso 1 1 calc R . . . .
H21B H -0.146396 0.084354 0.963161 0.035 Uiso 1 1 calc R . . . .
C22 C 0.0328(6) -0.0038(6) 1.0070(4) 0.0305(13) Uani 1 1 d . . . . .
H22A H -0.015982 -0.016494 1.070270 0.037 Uiso 1 1 calc R . . . .
H22B H 0.088797 -0.083224 1.000174 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0724(6) 0.2190(6) 1.0235(4) 0.0331(14) Uani 1 1 d . . . . .
H23A H 0.081088 0.196613 1.086644 0.040 Uiso 1 1 calc R . . . .
H23B H -0.032649 0.225581 1.021497 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1507(6) 0.3500(5) 0.9778(4) 0.0319(14) Uani 1 1 d . . . . .
H24A H 0.106439 0.419645 1.007052 0.038 Uiso 1 1 calc R . . . .
H24B H 0.254652 0.345375 0.982667 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0030(6) 0.4401(6) 0.8734(4) 0.0372(15) Uani 1 1 d . . . . .
H25A H -0.005189 0.529840 0.884936 0.045 Uiso 1 1 calc R . . . .
H25B H -0.081201 0.384724 0.918082 0.045 Uiso 1 1 calc R . . . .
C26 C -0.0315(6) 0.4476(5) 0.7814(4) 0.0346(14) Uani 1 1 d . . . . .
H26A H -0.131665 0.477527 0.778805 0.042 Uiso 1 1 calc R . . . .
H26B H 0.038135 0.512870 0.737275 0.042 Uiso 1 1 calc R . . . .
C27 C -0.1514(6) 0.2345(6) 0.7985(4) 0.0310(14) Uani 1 1 d . . . . .
H27A H -0.226658 0.263632 0.762817 0.037 Uiso 1 1 calc R . . . .
H27B H -0.188890 0.245689 0.859528 0.037 Uiso 1 1 calc R . . . .
C28 C -0.1223(6) 0.0915(6) 0.8010(4) 0.0319(13) Uani 1 1 d . . . . .
H28A H -0.213642 0.037305 0.827575 0.038 Uiso 1 1 calc R . . . .
H28B H -0.088234 0.079806 0.739770 0.038 Uiso 1 1 calc R . . . .
C29 C 0.0619(6) -0.0700(5) 0.8277(4) 0.0276(13) Uani 1 1 d . . . . .
H29A H -0.013771 -0.138560 0.831948 0.033 Uiso 1 1 calc R . . . .
H29B H 0.125607 -0.107101 0.869656 0.033 Uiso 1 1 calc R . . . .
C30 C 0.1526(6) -0.0361(5) 0.7339(3) 0.0275(13) Uani 1 1 d . . . . .
H30 H 0.086355 -0.031993 0.690881 0.033 Uiso 1 1 calc R . . . .
C31 C 0.2646(7) -0.1369(6) 0.7193(4) 0.0406(15) Uani 1 1 d . . . . .
H31A H 0.328393 -0.106679 0.660699 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.215527 -0.221181 0.722353 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.323278 -0.148592 0.765382 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.2773(6) 0.0742(6) 1.0048(3) 0.0296(13) Uani 1 1 d . . . . .
H32A H 0.260395 0.009766 1.062953 0.035 Uiso 1 1 calc R . . . .
H32B H 0.331210 0.152564 1.010219 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3670(6) 0.0131(5) 0.9346(3) 0.0272(12) Uani 1 1 d . . . . .
H33 H 0.316369 -0.070291 0.932904 0.033 Uiso 1 1 calc R . . . .
C34 C 0.5181(6) -0.0150(6) 0.9485(4) 0.0389(15) Uani 1 1 d . . . . .
H34A H 0.574175 -0.044902 0.897517 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.514308 -0.084188 1.002751 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.565417 0.065452 0.954243 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.2597(6) 0.4832(5) 0.8321(4) 0.0341(14) Uani 1 1 d . . . . .
H35A H 0.223098 0.546489 0.784960 0.041 Uiso 1 1 calc R . . . .
H35B H 0.288200 0.533286 0.872952 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3905(6) 0.4190(5) 0.7910(4) 0.0302(13) Uani 1 1 d . . . . .
H36 H 0.430913 0.358600 0.838735 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5074(7) 0.5172(6) 0.7348(4) 0.0479(17) Uani 1 1 d . . . . .
H37A H 0.589817 0.470325 0.708568 0.072 Uiso 1 1 calc GR . . . .
H37B H 0.540750 0.570179 0.771670 0.072 Uiso 1 1 calc GR . . . .
H37C H 0.468306 0.575194 0.687260 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.0260(6) 0.3294(5) 0.6613(3) 0.0261(13) Uani 1 1 d . . . . .
H38A H 0.050695 0.240756 0.651036 0.031 Uiso 1 1 calc R . . . .
H38B H 0.116286 0.386198 0.638882 0.031 Uiso 1 1 calc R . . . .
C39 C -0.0847(6) 0.3850(5) 0.6043(4) 0.0277(13) Uani 1 1 d . . . . .
H39 H -0.177646 0.330437 0.628798 0.033 Uiso 1 1 calc R . . . .
C40 C -0.0296(7) 0.3705(6) 0.5102(4) 0.0403(16) Uani 1 1 d . . . . .
H40A H -0.099901 0.406955 0.473457 0.060 Uiso 1 1 calc GR . . . .
H40B H -0.018035 0.276802 0.510264 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.064925 0.418456 0.485943 0.060 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.18770(14) 0.68998(14) 0.54033(10) 0.0351(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55466(14) 0.14849(14) 0.66428(10) 0.0343(3) Uani 1 1 d . . . . .
Cl5 Cl 0.5955(2) 0.32678(18) -0.00339(12) 0.0583(5) Uani 1 1 d . . . . .
Co3 Co 0.56695(14) 0.52416(11) 0.04118(7) 0.0327(5) Uani 0.792(4) 1 d . . P A 1
Cl3 Cl 0.3614(2) 0.6360(2) 0.01050(15) 0.0497(7) Uani 0.792(4) 1 d . . P A 1
Cl4 Cl 0.5462(4) 0.4680(2) 0.19299(15) 0.0475(7) Uani 0.792(4) 1 d . . P A 1
Cl6 Cl 0.7603(3) 0.6692(2) -0.02399(18) 0.0420(7) Uani 0.792(4) 1 d . . P A 1
Co4 Co 0.6489(6) 0.4692(4) 0.0693(3) 0.0396(18) Uani 0.208(4) 1 d . . P A 2
Cl7 Cl 0.6779(17) 0.6643(11) -0.0283(10) 0.081(4) Uani 0.208(4) 1 d . . P A 2
Cl8 Cl 0.4476(17) 0.4650(11) 0.1775(9) 0.085(4) Uani 0.208(4) 1 d . . P A 2
Cl9 Cl 0.8375(13) 0.4363(11) 0.1397(8) 0.061(3) Uani 0.208(4) 1 d . . P A 2
O9 O 1.0189(6) 0.6545(8) 0.0809(5) 0.096(2) Uani 1 1 d D . . . .
H9C H 1.101134 0.644469 0.096382 0.144 Uiso 1 1 d G . . . .
H9D H 1.032048 0.674479 0.024537 0.144 Uiso 1 1 d G . . . .
N9 N 1.1426(9) 0.1086(10) 0.2496(5) 0.096(3) Uani 1 1 d . . . . .
C41 C 1.1504(10) 0.2225(13) 0.2470(6) 0.090(4) Uani 1 1 d . . . . .
C42 C 1.1643(15) 0.3581(12) 0.2422(9) 0.143(5) Uani 1 1 d . . . . .
H42A H 1.235125 0.399789 0.188372 0.215 Uiso 1 1 calc GR . . . .
H42B H 1.198077 0.371616 0.294600 0.215 Uiso 1 1 calc GR . . . .
H42C H 1.069265 0.397912 0.240201 0.215 Uiso 1 1 calc GR . . . .
O10 O 0.8808(12) 0.4217(12) 0.1946(10) 0.110(6) Uani 0.690(18) 1 d . . P B 1
H10A H 0.789265 0.428776 0.198003 0.166 Uiso 0.690(18) 1 d G . P B 1
H10B H 0.926053 0.482523 0.152501 0.166 Uiso 0.690(18) 1 d DG . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.171(4) . ?
Co1 O2 2.292(4) . ?
Co1 O3 2.196(4) . ?
Co1 N1 2.225(4) . ?
Co1 N2 2.340(4) . ?
Co1 N3 2.223(4) . ?
Co1 N4 2.318(4) . ?
O1 H1 0.83(3) . ?
O1 C10 1.444(6) . ?
O2 H2 0.84(3) . ?
O2 C13 1.433(6) . ?
O3 H3 0.84(3) . ?
O3 C16 1.456(6) . ?
O4 H4 0.8400 . ?
O4 C19 1.430(6) . ?
N1 C1 1.480(7) . ?
N1 C8 1.477(7) . ?
N1 C9 1.480(7) . ?
N2 C2 1.495(6) . ?
N2 C3 1.483(7) . ?
N2 C12 1.490(6) . ?
N3 C4 1.477(7) . ?
N3 C5 1.482(7) . ?
N3 C15 1.502(7) . ?
N4 C6 1.483(6) . ?
N4 C7 1.480(7) . ?
N4 C18 1.484(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.502(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.494(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.494(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.507(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.489(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.499(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.501(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.504(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.515(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Co2 O5 2.223(4) . ?
Co2 O6 2.228(4) . ?
Co2 O7 2.196(4) . ?
Co2 N5 2.204(4) . ?
Co2 N6 2.355(4) . ?
Co2 N7 2.221(4) . ?
Co2 N8 2.305(4) . ?
O5 H5 0.85(3) . ?
O5 C30 1.447(6) . ?
O6 H6 0.86(3) . ?
O6 C33 1.437(6) . ?
O7 H7 0.85(3) . ?
O7 C36 1.454(6) . ?
O8 H8 0.8400 . ?
O8 C39 1.431(6) . ?
N5 C21 1.482(6) . ?
N5 C28 1.475(7) . ?
N5 C29 1.489(7) . ?
N6 C22 1.483(7) . ?
N6 C23 1.462(7) . ?
N6 C32 1.499(7) . ?
N7 C24 1.486(7) . ?
N7 C25 1.477(7) . ?
N7 C35 1.497(7) . ?
N8 C26 1.484(7) . ?
N8 C27 1.482(7) . ?
N8 C38 1.484(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.504(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(7) . ?
C30 H30 1.0000 . ?
C30 C31 1.499(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.489(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.494(8) . ?
C36 H36 1.0000 . ?
C36 C37 1.498(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.529(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.513(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl5 Co3 2.314(2) . ?
Cl5 Co4 2.183(4) . ?
Co3 Cl3 2.316(3) . ?
Co3 Cl4 2.301(3) . ?
Co3 Cl6 2.279(3) . ?
Co4 Cl7 2.232(12) . ?
Co4 Cl8 2.268(12) . ?
Co4 Cl9 2.248(15) . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8499 . ?
N9 C41 1.178(14) . ?
C41 C42 1.401(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8498 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.45(14) . . ?
O1 Co1 O3 80.92(13) . . ?
O1 Co1 N1 73.98(14) . . ?
O1 Co1 N2 123.67(14) . . ?
O1 Co1 N3 155.91(14) . . ?
O1 Co1 N4 93.94(14) . . ?
O2 Co1 N2 70.31(14) . . ?
O2 Co1 N4 163.48(14) . . ?
O3 Co1 O2 74.88(14) . . ?
O3 Co1 N1 151.38(14) . . ?
O3 Co1 N2 129.72(14) . . ?
O3 Co1 N3 76.37(14) . . ?
O3 Co1 N4 89.96(14) . . ?
N1 Co1 O2 111.89(15) . . ?
N1 Co1 N2 76.94(15) . . ?
N1 Co1 N4 78.45(15) . . ?
N3 Co1 O2 103.88(16) . . ?
N3 Co1 N1 125.40(16) . . ?
N3 Co1 N2 78.06(15) . . ?
N3 Co1 N4 78.25(15) . . ?
N4 Co1 N2 125.73(15) . . ?
Co1 O1 H1 125(4) . . ?
C10 O1 Co1 120.3(3) . . ?
C10 O1 H1 108(4) . . ?
Co1 O2 H2 114(5) . . ?
C13 O2 Co1 117.1(3) . . ?
C13 O2 H2 116(5) . . ?
Co1 O3 H3 115(4) . . ?
C16 O3 Co1 108.6(3) . . ?
C16 O3 H3 106(4) . . ?
C19 O4 H4 109.5 . . ?
C1 N1 Co1 110.2(3) . . ?
C8 N1 Co1 109.7(3) . . ?
C8 N1 C1 109.4(4) . . ?
C8 N1 C9 110.4(4) . . ?
C9 N1 Co1 106.9(3) . . ?
C9 N1 C1 110.3(4) . . ?
C2 N2 Co1 109.5(3) . . ?
C3 N2 Co1 105.4(3) . . ?
C3 N2 C2 110.6(4) . . ?
C3 N2 C12 110.1(4) . . ?
C12 N2 Co1 113.0(3) . . ?
C12 N2 C2 108.3(4) . . ?
C4 N3 Co1 109.7(3) . . ?
C4 N3 C5 111.2(4) . . ?
C4 N3 C15 109.1(4) . . ?
C5 N3 Co1 108.0(3) . . ?
C5 N3 C15 108.9(4) . . ?
C15 N3 Co1 109.8(3) . . ?
C6 N4 Co1 108.2(3) . . ?
C6 N4 C18 111.9(4) . . ?
C7 N4 Co1 105.1(3) . . ?
C7 N4 C6 109.5(4) . . ?
C7 N4 C18 111.8(4) . . ?
C18 N4 Co1 110.0(3) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 110.9(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
N2 C3 C4 110.0(4) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N3 C4 C3 110.9(4) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.2(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N4 C6 C5 111.5(4) . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
N4 C7 C8 110.1(4) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N1 C8 C7 110.3(4) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 111.9(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O1 C10 C9 106.3(4) . . ?
O1 C10 H10 109.1 . . ?
O1 C10 C11 110.9(4) . . ?
C9 C10 H10 109.1 . . ?
C11 C10 C9 112.1(5) . . ?
C11 C10 H10 109.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 N2 111.0(4) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
O2 C13 C12 103.6(4) . . ?
O2 C13 H13 109.3 . . ?
O2 C13 C14 113.2(4) . . ?
C12 C13 H13 109.3 . . ?
C12 C13 C14 112.0(5) . . ?
C14 C13 H13 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N3 112.0(4) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
O3 C16 C15 104.2(4) . . ?
O3 C16 H16 109.9 . . ?
O3 C16 C17 111.0(4) . . ?
C15 C16 H16 109.9 . . ?
C15 C16 C17 111.8(5) . . ?
C17 C16 H16 109.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 107.6 . . ?
N4 C18 H18B 107.6 . . ?
N4 C18 C19 119.0(4) . . ?
H18A C18 H18B 107.0 . . ?
C19 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
O4 C19 C18 112.3(4) . . ?
O4 C19 H19 107.6 . . ?
O4 C19 C20 111.4(4) . . ?
C18 C19 H19 107.6 . . ?
C20 C19 C18 110.1(5) . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 Co2 O6 76.59(14) . . ?
O5 Co2 N6 125.39(14) . . ?
O5 Co2 N8 91.92(14) . . ?
O6 Co2 N6 70.69(14) . . ?
O6 Co2 N8 163.71(14) . . ?
O7 Co2 O5 81.52(13) . . ?
O7 Co2 O6 76.06(14) . . ?
O7 Co2 N5 152.59(15) . . ?
O7 Co2 N6 128.45(14) . . ?
O7 Co2 N7 76.14(15) . . ?
O7 Co2 N8 91.00(14) . . ?
N5 Co2 O5 73.47(14) . . ?
N5 Co2 O6 108.00(15) . . ?
N5 Co2 N6 76.67(15) . . ?
N5 Co2 N7 125.48(16) . . ?
N5 Co2 N8 79.03(15) . . ?
N7 Co2 O5 155.34(15) . . ?
N7 Co2 O6 107.46(16) . . ?
N7 Co2 N6 77.66(16) . . ?
N7 Co2 N8 78.30(16) . . ?
N8 Co2 N6 125.59(15) . . ?
Co2 O5 H5 118(4) . . ?
C30 O5 Co2 119.1(3) . . ?
C30 O5 H5 109(4) . . ?
Co2 O6 H6 121(4) . . ?
C33 O6 Co2 120.8(3) . . ?
C33 O6 H6 111(4) . . ?
Co2 O7 H7 111(4) . . ?
C36 O7 Co2 108.2(3) . . ?
C36 O7 H7 110(4) . . ?
C39 O8 H8 109.5 . . ?
C21 N5 Co2 110.7(3) . . ?
C21 N5 C29 110.3(4) . . ?
C28 N5 Co2 109.7(3) . . ?
C28 N5 C21 108.9(4) . . ?
C28 N5 C29 109.9(4) . . ?
C29 N5 Co2 107.4(3) . . ?
C22 N6 Co2 109.5(3) . . ?
C22 N6 C32 108.6(4) . . ?
C23 N6 Co2 105.2(3) . . ?
C23 N6 C22 111.1(4) . . ?
C23 N6 C32 111.1(4) . . ?
C32 N6 Co2 111.4(3) . . ?
C24 N7 Co2 110.8(3) . . ?
C24 N7 C35 108.7(4) . . ?
C25 N7 Co2 108.2(3) . . ?
C25 N7 C24 109.8(4) . . ?
C25 N7 C35 109.5(4) . . ?
C35 N7 Co2 109.8(3) . . ?
C26 N8 Co2 109.0(3) . . ?
C26 N8 C38 111.7(4) . . ?
C27 N8 Co2 104.6(3) . . ?
C27 N8 C26 109.7(4) . . ?
C27 N8 C38 111.7(4) . . ?
C38 N8 Co2 109.9(3) . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 C22 110.6(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N6 C22 C21 110.0(4) . . ?
N6 C22 H22A 109.7 . . ?
N6 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N6 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
N6 C23 C24 111.0(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N7 C24 C23 109.9(4) . . ?
N7 C24 H24A 109.7 . . ?
N7 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N7 C25 H25A 109.4 . . ?
N7 C25 H25B 109.4 . . ?
N7 C25 C26 111.3(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N8 C26 C25 110.6(4) . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N8 C27 H27A 109.6 . . ?
N8 C27 H27B 109.6 . . ?
N8 C27 C28 110.1(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N5 C28 C27 110.1(5) . . ?
N5 C28 H28A 109.6 . . ?
N5 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
N5 C29 H29A 109.1 . . ?
N5 C29 H29B 109.1 . . ?
N5 C29 C30 112.4(4) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
O5 C30 C29 106.6(4) . . ?
O5 C30 H30 108.9 . . ?
O5 C30 C31 111.6(4) . . ?
C29 C30 H30 108.9 . . ?
C31 C30 C29 111.8(5) . . ?
C31 C30 H30 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.6 . . ?
N6 C32 H32B 109.6 . . ?
N6 C32 C33 110.2(4) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
O6 C33 C32 102.9(4) . . ?
O6 C33 H33 109.5 . . ?
O6 C33 C34 111.9(4) . . ?
C32 C33 H33 109.5 . . ?
C34 C33 C32 113.3(5) . . ?
C34 C33 H33 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.3 . . ?
N7 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 N7 111.7(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
O7 C36 C35 104.0(4) . . ?
O7 C36 H36 109.5 . . ?
O7 C36 C37 111.6(5) . . ?
C35 C36 H36 109.5 . . ?
C35 C36 C37 112.7(5) . . ?
C37 C36 H36 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 107.7 . . ?
N8 C38 H38B 107.7 . . ?
N8 C38 C39 118.4(4) . . ?
H38A C38 H38B 107.1 . . ?
C39 C38 H38A 107.7 . . ?
C39 C38 H38B 107.7 . . ?
O8 C39 C38 112.8(4) . . ?
O8 C39 H39 107.8 . . ?
O8 C39 C40 111.1(5) . . ?
C38 C39 H39 107.8 . . ?
C40 C39 C38 109.4(4) . . ?
C40 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl5 Co3 Cl3 114.80(9) . . ?
Cl4 Co3 Cl5 105.27(9) . . ?
Cl4 Co3 Cl3 108.15(11) . . ?
Cl6 Co3 Cl5 112.13(9) . . ?
Cl6 Co3 Cl3 105.86(11) . . ?
Cl6 Co3 Cl4 110.61(13) . . ?
Cl5 Co4 Cl7 105.6(5) . . ?
Cl5 Co4 Cl8 104.4(4) . . ?
Cl5 Co4 Cl9 120.1(4) . . ?
Cl7 Co4 Cl8 110.6(6) . . ?
Cl7 Co4 Cl9 110.4(5) . . ?
Cl9 Co4 Cl8 105.5(6) . . ?
H9C O9 H9D 109.5 . . ?
N9 C41 C42 178.1(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H10A O10 H10B 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl1 0.83(3) 2.32(4) 3.070(4) 151(6) . yes
O2 H2 Cl1 0.84(3) 2.30(4) 3.097(4) 159(6) . yes
O3 H3 Cl1 0.84(3) 2.31(3) 3.126(4) 162(5) . yes
O4 H4 Cl2 0.84 2.38 3.217(4) 171.1 1_565 yes
C2 H2B Cl4 0.99 2.68 3.665(6) 171.8 . yes
C8 H8B O8 0.99 2.50 3.398(7) 150.9 1_655 yes
C13 H13 Cl4 1.00 2.78 3.646(6) 145.4 . yes
C16 H16 O2 1.00 2.52 3.073(7) 114.5 . yes
C18 H18A O1 0.99 2.51 3.194(6) 125.8 . yes
O5 H5 Cl2 0.85(3) 2.30(3) 3.099(4) 158(5) . yes
O6 H6 Cl2 0.86(3) 2.32(4) 3.096(4) 151(6) . yes
O7 H7 Cl2 0.85(3) 2.29(3) 3.122(4) 168(5) . yes
O8 H8 Cl1 0.84 2.38 3.224(4) 176.6 . yes
C21 H21A Cl6 0.99 2.82 3.786(6) 163.9 1_446 yes
C28 H28B O4 0.99 2.53 3.417(7) 149.7 1_445 yes
C35 H35B Cl3 0.99 2.82 3.803(6) 170.5 1_556 yes
C36 H36 O6 1.00 2.60 3.132(6) 113.1 . yes
C38 H38A O5 0.99 2.44 3.124(6) 125.7 . yes
C42 H42A Cl8 0.98 2.07 2.782(19) 128.5 1_655 yes
C42 H42C O10 0.98 2.03 2.926(17) 151.9 . yes

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 O1 C10 C9 -9.6(5) . . . . ?
Co1 O1 C10 C11 -131.8(4) . . . . ?
Co1 O2 C13 C12 -49.5(5) . . . . ?
Co1 O2 C13 C14 -171.1(4) . . . . ?
Co1 O3 C16 C15 -56.3(4) . . . . ?
Co1 O3 C16 C17 -176.7(4) . . . . ?
Co1 N1 C1 C2 -45.9(5) . . . . ?
Co1 N1 C8 C7 -39.0(5) . . . . ?
Co1 N1 C9 C10 -50.7(5) . . . . ?
Co1 N2 C2 C1 -30.4(5) . . . . ?
Co1 N2 C3 C4 -44.0(5) . . . . ?
Co1 N2 C12 C13 -35.1(5) . . . . ?
Co1 N3 C4 C3 -40.5(5) . . . . ?
Co1 N3 C5 C6 -46.7(5) . . . . ?
Co1 N3 C15 C16 -25.1(5) . . . . ?
Co1 N4 C6 C5 -32.0(5) . . . . ?
Co1 N4 C7 C8 -45.8(5) . . . . ?
Co1 N4 C18 C19 170.9(4) . . . . ?
N1 C1 C2 N2 51.5(6) . . . . ?
N1 C9 C10 O1 39.7(6) . . . . ?
N1 C9 C10 C11 161.1(5) . . . . ?
N2 C3 C4 N3 58.9(6) . . . . ?
N2 C12 C13 O2 53.1(5) . . . . ?
N2 C12 C13 C14 175.5(4) . . . . ?
N3 C5 C6 N4 54.2(6) . . . . ?
N3 C15 C16 O3 53.7(5) . . . . ?
N3 C15 C16 C17 173.6(5) . . . . ?
N4 C7 C8 N1 59.2(6) . . . . ?
N4 C18 C19 O4 61.6(6) . . . . ?
N4 C18 C19 C20 -173.7(4) . . . . ?
C1 N1 C8 C7 82.0(5) . . . . ?
C1 N1 C9 C10 -170.5(4) . . . . ?
C2 N2 C3 C4 -162.3(4) . . . . ?
C2 N2 C12 C13 86.3(5) . . . . ?
C3 N2 C2 C1 85.3(5) . . . . ?
C3 N2 C12 C13 -152.6(4) . . . . ?
C4 N3 C5 C6 -167.2(4) . . . . ?
C4 N3 C15 C16 95.2(5) . . . . ?
C5 N3 C4 C3 78.9(5) . . . . ?
C5 N3 C15 C16 -143.2(5) . . . . ?
C6 N4 C7 C8 -161.8(4) . . . . ?
C6 N4 C18 C19 -68.8(6) . . . . ?
C7 N4 C6 C5 82.0(5) . . . . ?
C7 N4 C18 C19 54.5(6) . . . . ?
C8 N1 C1 C2 -166.6(4) . . . . ?
C8 N1 C9 C10 68.6(5) . . . . ?
C9 N1 C1 C2 71.9(5) . . . . ?
C9 N1 C8 C7 -156.6(4) . . . . ?
C12 N2 C2 C1 -154.0(4) . . . . ?
C12 N2 C3 C4 78.1(5) . . . . ?
C15 N3 C4 C3 -160.9(4) . . . . ?
C15 N3 C5 C6 72.6(5) . . . . ?
C18 N4 C6 C5 -153.4(4) . . . . ?
C18 N4 C7 C8 73.5(5) . . . . ?
Co2 O5 C30 C29 -5.4(5) . . . . ?
Co2 O5 C30 C31 -127.7(4) . . . . ?
Co2 O6 C33 C32 -45.5(5) . . . . ?
Co2 O6 C33 C34 -167.5(4) . . . . ?
Co2 O7 C36 C35 -57.2(4) . . . . ?
Co2 O7 C36 C37 -178.9(4) . . . . ?
Co2 N5 C21 C22 -47.0(5) . . . . ?
Co2 N5 C28 C27 -39.2(5) . . . . ?
Co2 N5 C29 C30 -51.8(5) . . . . ?
Co2 N6 C22 C21 -32.1(5) . . . . ?
Co2 N6 C23 C24 -45.1(5) . . . . ?
Co2 N6 C32 C33 -39.3(5) . . . . ?
Co2 N7 C24 C23 -38.5(5) . . . . ?
Co2 N7 C25 C26 -46.4(5) . . . . ?
Co2 N7 C35 C36 -26.0(5) . . . . ?
Co2 N8 C26 C25 -31.9(5) . . . . ?
Co2 N8 C27 C28 -45.7(5) . . . . ?
Co2 N8 C38 C39 172.3(4) . . . . ?
N5 C21 C22 N6 53.1(6) . . . . ?
N5 C29 C30 O5 37.2(6) . . . . ?
N5 C29 C30 C31 159.4(5) . . . . ?
N6 C23 C24 N7 58.3(6) . . . . ?
N6 C32 C33 O6 52.3(5) . . . . ?
N6 C32 C33 C34 173.3(4) . . . . ?
N7 C25 C26 N8 53.7(6) . . . . ?
N7 C35 C36 O7 55.0(6) . . . . ?
N7 C35 C36 C37 175.9(5) . . . . ?
N8 C27 C28 N5 59.3(6) . . . . ?
N8 C38 C39 O8 64.1(6) . . . . ?
N8 C38 C39 C40 -171.7(5) . . . . ?
C21 N5 C28 C27 82.1(5) . . . . ?
C21 N5 C29 C30 -172.5(4) . . . . ?
C22 N6 C23 C24 -163.4(4) . . . . ?
C22 N6 C32 C33 81.3(5) . . . . ?
C23 N6 C22 C21 83.6(5) . . . . ?
C23 N6 C32 C33 -156.2(4) . . . . ?
C24 N7 C25 C26 -167.5(4) . . . . ?
C24 N7 C35 C36 95.4(5) . . . . ?
C25 N7 C24 C23 80.9(5) . . . . ?
C25 N7 C35 C36 -144.6(5) . . . . ?
C26 N8 C27 C28 -162.5(4) . . . . ?
C26 N8 C38 C39 -66.6(6) . . . . ?
C27 N8 C26 C25 82.0(5) . . . . ?
C27 N8 C38 C39 56.7(6) . . . . ?
C28 N5 C21 C22 -167.6(4) . . . . ?
C28 N5 C29 C30 67.4(5) . . . . ?
C29 N5 C21 C22 71.7(5) . . . . ?
C29 N5 C28 C27 -157.0(4) . . . . ?
C32 N6 C22 C21 -154.0(4) . . . . ?
C32 N6 C23 C24 75.5(6) . . . . ?
C35 N7 C24 C23 -159.3(4) . . . . ?
C35 N7 C25 C26 73.2(6) . . . . ?
C38 N8 C26 C25 -153.5(4) . . . . ?
C38 N8 C27 C28 73.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_mo_jm101616_0m
_audit_block_doi                 10.5517/ccdc.csd.cc25w82f
_database_code_depnum_ccdc_archive 'CCDC 2022194'
loop_
_audit_author_name
_audit_author_address
'Alexander Nazarenko'
;SUNY College at Buffalo
United States of America
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mo_jm101616_0m      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: beamstop corruptede reflections rejected by SAINT
;
# Added during the CSD deposition process: Friday 07 August 2020 04:39 PM
# end Validation Reply Form

_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
1,1?-(1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(propan-2-ol)cobalt(II) tetrachloridocobaltate
;
_chemical_formula_moiety         'C14 H32 Co N4 O2, Cl4 Co'
_chemical_formula_sum            'C14 H32 Cl4 Co2 N4 O2'
_chemical_formula_weight         548.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8000(9)
_cell_length_b                   13.7390(14)
_cell_length_c                   15.4056(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2285.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0854 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7803.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.78
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   sealedtube
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3809
_reflns_number_total             4662
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.071
_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)+(0.0190P)²+0.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.03
 O2-H2
 0.85 with sigma of 0.03
3.a Ternary CH refined with riding coordinates:
 N2(H2A), N4(H4), C10(H10), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dualspace
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32921(5) 0.34557(4) 0.76616(4) 0.01963(14) Uani 1 1 d . . . . .
O1 O 0.4730(3) 0.4094(2) 0.83894(18) 0.0256(7) Uani 1 1 d D . . . .
H1 H 0.547(3) 0.403(4) 0.826(3) 0.038 Uiso 1 1 d DR . . . .
O2 O 0.4377(3) 0.4156(2) 0.66807(19) 0.0312(8) Uani 1 1 d D . . . .
H2 H 0.432(5) 0.478(2) 0.678(3) 0.047 Uiso 1 1 d DR . . . .
N1 N 0.2577(3) 0.3390(2) 0.9023(2) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.1607(3) 0.4229(2) 0.7505(2) 0.0238(8) Uani 1 1 d . . . . .
H2A H 0.178582 0.484704 0.718641 0.029 Uiso 1 1 calc R . . . .
N3 N 0.2613(3) 0.2796(2) 0.6421(2) 0.0262(8) Uani 1 1 d . . . . .
N4 N 0.3509(3) 0.1951(2) 0.7942(2) 0.0228(8) Uani 1 1 d . . . . .
H4 H 0.436818 0.185729 0.817033 0.027 Uiso 1 1 calc R . . . .
C1 C 0.1254(4) 0.3656(3) 0.8992(3) 0.0263(10) Uani 1 1 d . . . . .
H1A H 0.097505 0.385996 0.957593 0.032 Uiso 1 1 calc R . . . .
H1B H 0.075894 0.308267 0.881477 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1049(4) 0.4479(3) 0.8352(3) 0.0263(10) Uani 1 1 d . . . . .
H2B H 0.014975 0.459399 0.827841 0.032 Uiso 1 1 calc R . . . .
H2C H 0.142811 0.508381 0.857776 0.032 Uiso 1 1 calc R . . . .
C3 C 0.0758(4) 0.3627(3) 0.6964(3) 0.0270(10) Uani 1 1 d . . . . .
H3A H 0.002101 0.401225 0.679716 0.032 Uiso 1 1 calc R . . . .
H3B H 0.047805 0.305042 0.729550 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1456(4) 0.3309(3) 0.6162(3) 0.0318(11) Uani 1 1 d . . . . .
H4A H 0.093033 0.286958 0.581054 0.038 Uiso 1 1 calc R . . . .
H4B H 0.166317 0.388501 0.580388 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2384(4) 0.1747(3) 0.6584(3) 0.0314(11) Uani 1 1 d . . . . .
H5A H 0.237489 0.138898 0.602633 0.038 Uiso 1 1 calc R . . . .
H5B H 0.156673 0.166202 0.686490 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3383(4) 0.1340(3) 0.7162(3) 0.0307(11) Uani 1 1 d . . . . .
H6A H 0.316881 0.066632 0.733352 0.037 Uiso 1 1 calc R . . . .
H6B H 0.417851 0.132305 0.684382 0.037 Uiso 1 1 calc R . . . .
C7 C 0.2641(4) 0.1672(3) 0.8641(3) 0.0301(10) Uani 1 1 d . . . . .
H7A H 0.284138 0.101067 0.885371 0.036 Uiso 1 1 calc R . . . .
H7B H 0.178280 0.166687 0.841544 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2749(4) 0.2394(3) 0.9373(3) 0.0293(11) Uani 1 1 d . . . . .
H8A H 0.211131 0.225787 0.981828 0.035 Uiso 1 1 calc R . . . .
H8B H 0.357388 0.233873 0.964880 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3308(4) 0.4109(3) 0.9535(3) 0.0256(10) Uani 1 1 d . . . . .
H9A H 0.318116 0.398790 1.016224 0.031 Uiso 1 1 calc R . . . .
H9B H 0.300911 0.477461 0.940434 0.031 Uiso 1 1 calc R . . . .
C10 C 0.4668(4) 0.4041(3) 0.9327(3) 0.0235(10) Uani 1 1 d . . . . .
H10 H 0.499888 0.339989 0.952832 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5394(4) 0.4857(3) 0.9744(3) 0.0326(12) Uani 1 1 d . . . . .
H11A H 0.626115 0.481923 0.956039 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.534561 0.479764 1.037696 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.504477 0.548443 0.956488 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.3599(4) 0.2925(3) 0.5768(3) 0.0320(11) Uani 1 1 d . . . . .
H12A H 0.326378 0.277796 0.518446 0.038 Uiso 1 1 calc R . . . .
H12B H 0.427802 0.245992 0.588765 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4105(5) 0.3945(3) 0.5776(3) 0.0306(11) Uani 1 1 d . . . . .
H13 H 0.345928 0.440704 0.555988 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5258(5) 0.4047(4) 0.5236(3) 0.0410(13) Uani 1 1 d . . . . .
H14A H 0.552960 0.472724 0.523857 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.508332 0.384331 0.463874 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.591363 0.363497 0.547884 0.062 Uiso 1 1 calc GR . . . .
Co2 Co 0.75436(5) 0.21242(4) 0.77232(4) 0.02085(14) Uani 1 1 d . . . . .
Cl1 Cl 0.61649(10) 0.13466(8) 0.86380(7) 0.0308(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75373(12) 0.37226(8) 0.80704(9) 0.0455(3) Uani 1 1 d . . . . .
Cl3 Cl 0.69461(12) 0.18016(9) 0.63548(8) 0.0441(3) Uani 1 1 d . . . . .
Cl4 Cl 0.93712(10) 0.14222(8) 0.80817(8) 0.0327(3) 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
Co1 O1 2.107(3) . ?
Co1 O2 2.140(3) . ?
Co1 N1 2.236(3) . ?
Co1 N2 2.121(3) . ?
Co1 N3 2.240(3) . ?
Co1 N4 2.125(3) . ?
O1 H1 0.83(3) . ?
O1 C10 1.448(5) . ?
O2 H2 0.87(3) . ?
O2 C13 1.453(5) . ?
N1 C1 1.476(5) . ?
N1 C8 1.482(5) . ?
N1 C9 1.491(5) . ?
N2 H2A 1.0000 . ?
N2 C2 1.477(5) . ?
N2 C3 1.490(5) . ?
N3 C4 1.489(5) . ?
N3 C5 1.484(5) . ?
N3 C12 1.475(6) . ?
N4 H4 1.0000 . ?
N4 C6 1.472(5) . ?
N4 C7 1.478(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(6) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.511(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.511(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.505(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.504(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Co2 Cl1 2.3118(12) . ?
Co2 Cl2 2.2602(12) . ?
Co2 Cl3 2.2488(13) . ?
Co2 Cl4 2.2652(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.59(12) . . ?
O1 Co1 N1 76.84(12) . . ?
O1 Co1 N2 118.98(13) . . ?
O1 Co1 N3 149.82(12) . . ?
O1 Co1 N4 102.42(13) . . ?
O2 Co1 N1 150.36(12) . . ?
O2 Co1 N3 76.03(13) . . ?
N1 Co1 N3 132.14(13) . . ?
N2 Co1 O2 99.48(13) . . ?
N2 Co1 N1 80.24(12) . . ?
N2 Co1 N3 79.91(12) . . ?
N2 Co1 N4 127.23(13) . . ?
N4 Co1 O2 121.35(13) . . ?
N4 Co1 N1 78.93(12) . . ?
N4 Co1 N3 79.40(12) . . ?
Co1 O1 H1 123(3) . . ?
C10 O1 Co1 118.4(2) . . ?
C10 O1 H1 106(3) . . ?
Co1 O2 H2 106(3) . . ?
C13 O2 Co1 118.5(3) . . ?
C13 O2 H2 110(3) . . ?
C1 N1 Co1 107.1(2) . . ?
C1 N1 C8 111.2(3) . . ?
C1 N1 C9 111.5(3) . . ?
C8 N1 Co1 109.6(3) . . ?
C8 N1 C9 110.7(3) . . ?
C9 N1 Co1 106.7(2) . . ?
Co1 N2 H2A 108.4 . . ?
C2 N2 Co1 111.5(2) . . ?
C2 N2 H2A 108.4 . . ?
C2 N2 C3 111.9(3) . . ?
C3 N2 Co1 108.3(2) . . ?
C3 N2 H2A 108.4 . . ?
C4 N3 Co1 108.1(2) . . ?
C5 N3 Co1 107.6(2) . . ?
C5 N3 C4 111.5(4) . . ?
C12 N3 Co1 107.2(3) . . ?
C12 N3 C4 111.5(3) . . ?
C12 N3 C5 110.7(3) . . ?
Co1 N4 H4 107.4 . . ?
C6 N4 Co1 112.2(2) . . ?
C6 N4 H4 107.4 . . ?
C6 N4 C7 112.8(3) . . ?
C7 N4 Co1 109.3(2) . . ?
C7 N4 H4 107.4 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.3(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 109.9(3) . . ?
N2 C2 H2B 109.7 . . ?
N2 C2 H2C 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 H2C 109.7 . . ?
H2B C2 H2C 108.2 . . ?
N2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
N2 C3 C4 108.1(3) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N3 C4 C3 109.6(3) . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
N3 C5 C6 110.0(4) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N4 C6 C5 109.8(3) . . ?
N4 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 H7A 109.9 . . ?
N4 C7 H7B 109.9 . . ?
N4 C7 C8 109.0(3) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N1 C8 C7 109.0(3) . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.2(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
O1 C10 C9 104.7(3) . . ?
O1 C10 H10 109.7 . . ?
O1 C10 C11 111.3(3) . . ?
C9 C10 H10 109.7 . . ?
C9 C10 C11 111.7(4) . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
N3 C12 C13 111.6(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
O2 C13 C12 105.5(3) . . ?
O2 C13 H13 109.5 . . ?
O2 C13 C14 110.2(4) . . ?
C12 C13 H13 109.5 . . ?
C14 C13 C12 112.5(4) . . ?
C14 C13 H13 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl2 Co2 Cl1 107.63(5) . . ?
Cl2 Co2 Cl4 111.01(5) . . ?
Cl3 Co2 Cl1 107.19(5) . . ?
Cl3 Co2 Cl2 114.36(5) . . ?
Cl3 Co2 Cl4 113.24(5) . . ?
Cl4 Co2 Cl1 102.47(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag




O1 H1 Cl2 0.83(3) 2.29(3) 3.113(3) 172(5) . yes
O2 H2 Cl1 0.87(3) 2.31(4) 3.106(3) 152(4) 3_656 yes
N2 H2A Cl4 1.00 2.53 3.319(3) 135.3 3_656 yes
N4 H4 Cl1 1.00 2.19 3.172(4) 168.7 . yes
C1 H1A Cl1 0.99 2.77 3.653(4) 148.3 4_457 yes
C3 H3B Cl4 0.99 2.81 3.793(5) 171.6 1_455 yes
C7 H7B Cl4 0.99 2.68 3.651(5) 168.4 1_455 yes
C12 H12A Cl3 0.99 2.83 3.745(5) 154.8 4_456 yes

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 O1 C10 C9 -34.5(4) . . . . ?
Co1 O1 C10 C11 -155.3(3) . . . . ?
Co1 O2 C13 C12 -29.3(4) . . . . ?
Co1 O2 C13 C14 -150.9(3) . . . . ?
Co1 N1 C1 C2 -39.6(4) . . . . ?
Co1 N1 C8 C7 -31.7(4) . . . . ?
Co1 N1 C9 C10 -44.4(4) . . . . ?
Co1 N2 C2 C1 -37.1(4) . . . . ?
Co1 N2 C3 C4 -50.2(4) . . . . ?
Co1 N3 C4 C3 -32.3(4) . . . . ?
Co1 N3 C5 C6 -39.3(4) . . . . ?
Co1 N3 C12 C13 -46.3(4) . . . . ?
Co1 N4 C6 C5 -37.8(4) . . . . ?
Co1 N4 C7 C8 -48.9(4) . . . . ?
N1 C1 C2 N2 52.0(5) . . . . ?
N1 C9 C10 O1 51.4(4) . . . . ?
N1 C9 C10 C11 171.9(3) . . . . ?
N2 C3 C4 N3 55.5(4) . . . . ?
N3 C5 C6 N4 51.9(5) . . . . ?
N3 C12 C13 O2 49.5(5) . . . . ?
N3 C12 C13 C14 169.6(4) . . . . ?
N4 C7 C8 N1 53.6(5) . . . . ?
C1 N1 C8 C7 86.5(4) . . . . ?
C1 N1 C9 C10 -161.0(3) . . . . ?
C2 N2 C3 C4 -173.5(3) . . . . ?
C3 N2 C2 C1 84.3(4) . . . . ?
C4 N3 C5 C6 -157.8(3) . . . . ?
C4 N3 C12 C13 71.8(4) . . . . ?
C5 N3 C4 C3 85.8(4) . . . . ?
C5 N3 C12 C13 -163.5(4) . . . . ?
C6 N4 C7 C8 -174.4(3) . . . . ?
C7 N4 C6 C5 86.1(4) . . . . ?
C8 N1 C1 C2 -159.3(3) . . . . ?
C8 N1 C9 C10 74.7(4) . . . . ?
C9 N1 C1 C2 76.8(4) . . . . ?
C9 N1 C8 C7 -149.1(4) . . . . ?
C12 N3 C4 C3 -150.0(4) . . . . ?
C12 N3 C5 C6 77.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, ethanol'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2262252'
loop_
_audit_author_name
_audit_author_address
'Matthew Crawley'
;University at Buffalo
United States of America
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 Co N6 O2, 2(Cl), 6(H2 O)'
_chemical_formula_sum            'C28 H54 Cl2 Co N6 O8'
_chemical_formula_weight         732.60
_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                   10.9214(7)
_cell_length_b                   22.7525(13)
_cell_length_c                   14.3494(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.926(2)
_cell_angle_gamma                90
_cell_volume                     3539.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    113.65
_cell_measurement_theta_max      30.596
_cell_measurement_theta_min      2.852
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.15
_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     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85756
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         2.852
_diffrn_ambient_temperature      113.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9481
_reflns_number_total             10903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+2.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(O4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
3.a Free rotating group:
 O8(H8C,H8D), O7(H7C,H7D), O3(H3C,H3D), O4A(H4AA,H4AB), O6(H6E,H6F), O5(H5E,
 H5F), O4B(H4BA,H4BB)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C18(H18A,H18B), C5(H5C,H5D), C20(H20A,H20B), C3(H3A,
 H3B), C11(H11A,H11B), C27(H27A,H27B), C6(H6C,H6D), C9(H9A,H9B), C7(H7A,H7B),
 C10(H10A,H10B), C4(H4A,H4B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C17(H17), C13(H13), C23(H23), C25(H25), C24(H24),
 C14(H14), C16(H16), C15(H15)
3.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56531(2) 0.77786(2) 0.32515(2) 0.01168(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48090(3) 0.28984(2) 0.06323(2) 0.01897(7) Uani 1 1 d . . . . .
Cl2 Cl 0.84862(4) 0.56425(2) 0.14784(3) 0.02823(8) Uani 1 1 d . . . . .
O1 O 0.44453(8) 0.71333(4) 0.26380(7) 0.01551(17) Uani 1 1 d . . . . .
O2 O 0.39390(8) 0.80530(4) 0.36106(7) 0.01543(17) Uani 1 1 d . . . . .
O8 O 0.57172(12) 0.53076(5) 0.12680(9) 0.0295(2) Uani 1 1 d G . . . .
H8C H 0.559434 0.493846 0.113325 0.044 Uiso 1 1 d G U . . .
H8D H 0.651435 0.534135 0.138535 0.044 Uiso 1 1 d G U . . .
N4 N 0.62154(9) 0.71760(5) 0.44493(7) 0.01275(19) Uani 1 1 d . . . . .
N2 N 0.57871(10) 0.84537(5) 0.21610(8) 0.01456(19) Uani 1 1 d . . . . .
O7 O 0.47620(13) 0.42752(5) 0.05767(9) 0.0318(3) Uani 1 1 d G . . . .
H7C H 0.486012 0.389767 0.064107 0.048 Uiso 1 1 d G U . . .
H7D H 0.472185 0.433495 -0.002555 0.048 Uiso 1 1 d G U . . .
N3 N 0.61603(10) 0.85652(5) 0.42123(8) 0.01432(19) Uani 1 1 d . . . . .
N1 N 0.69189(10) 0.71987(5) 0.25399(7) 0.01381(19) Uani 1 1 d . . . . .
O3 O 0.17638(12) 0.71611(6) 0.30499(11) 0.0390(3) Uani 1 1 d G . . . .
H3C H 0.133929 0.734689 0.343193 0.059 Uiso 1 1 d G U . . .
H3D H 0.249468 0.731594 0.307391 0.059 Uiso 1 1 d G U . . .
N5 N 0.43568(11) 0.62028(5) 0.20916(9) 0.0197(2) Uani 1 1 d . . . . .
H5A H 0.362945 0.614415 0.228070 0.024 Uiso 1 1 calc R U . . .
H5B H 0.471421 0.591943 0.180616 0.024 Uiso 1 1 calc R U . . .
N6 N 0.29720(11) 0.84436(6) 0.47683(9) 0.0237(3) Uani 1 1 d . . . . .
H6A H 0.230196 0.823462 0.460640 0.028 Uiso 1 1 calc R U . . .
H6B H 0.300377 0.868750 0.524654 0.028 Uiso 1 1 calc R U . . .
O4A O 0.24869(14) 0.59784(7) 0.31869(12) 0.0345(4) Uani 0.853(4) 1 d G . P A 1
H4AA H 0.200617 0.572902 0.286089 0.052 Uiso 0.853(4) 1 d G U P A 1
H4AB H 0.208218 0.630822 0.313731 0.052 Uiso 0.853(4) 1 d G U P A 1
C19 C 0.39258(11) 0.83912(6) 0.42957(9) 0.0151(2) Uani 1 1 d . . . . .
O6 O 0.24380(17) 0.49089(7) 0.05684(11) 0.0510(4) Uani 1 1 d G . . . .
H6E H 0.309554 0.469252 0.068499 0.077 Uiso 1 1 d G U . . .
H6F H 0.211159 0.479846 0.001300 0.077 Uiso 1 1 d G U . . .
C28 C 0.49080(12) 0.67125(6) 0.22352(9) 0.0146(2) Uani 1 1 d . . . . .
C1 C 0.75708(12) 0.68312(6) 0.33034(9) 0.0164(2) Uani 1 1 d . . . . .
H1A H 0.827104 0.705634 0.362983 0.020 Uiso 1 1 calc R U . . .
H1B H 0.790757 0.647625 0.302701 0.020 Uiso 1 1 calc R U . . .
O5 O 0.11439(13) 0.51520(7) 0.20660(11) 0.0447(3) Uani 1 1 d G . . . .
H5E H 0.045075 0.532364 0.186032 0.067 Uiso 1 1 d G U . . .
H5F H 0.150501 0.509458 0.156584 0.067 Uiso 1 1 d G U . . .
C2 C 0.67124(12) 0.66472(5) 0.40088(9) 0.0148(2) Uani 1 1 d . . . . .
H2A H 0.602231 0.641275 0.368861 0.018 Uiso 1 1 calc R U . . .
H2B H 0.716702 0.639854 0.450066 0.018 Uiso 1 1 calc R U . . .
C18 C 0.50396(12) 0.87658(6) 0.46129(10) 0.0177(2) Uani 1 1 d . . . . .
H18A H 0.486181 0.917818 0.442201 0.021 Uiso 1 1 calc R U . . .
H18B H 0.519988 0.875509 0.530660 0.021 Uiso 1 1 calc R U . . .
C21 C 0.43280(12) 0.88387(6) 0.07565(9) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.71804(12) 0.84894(6) 0.49955(9) 0.0163(2) Uani 1 1 d . . . . .
H5C H 0.725647 0.885321 0.537645 0.020 Uiso 1 1 calc R U . . .
H5D H 0.796545 0.843295 0.472664 0.020 Uiso 1 1 calc R U . . .
C20 C 0.46605(12) 0.83543(6) 0.14658(9) 0.0156(2) Uani 1 1 d . . . . .
H20A H 0.394823 0.829087 0.182026 0.019 Uiso 1 1 calc R U . . .
H20B H 0.478277 0.798713 0.111839 0.019 Uiso 1 1 calc R U . . .
C3 C 0.72026(11) 0.73813(6) 0.51884(9) 0.0153(2) Uani 1 1 d . . . . .
H3A H 0.798779 0.740126 0.490964 0.018 Uiso 1 1 calc R U . . .
H3B H 0.730622 0.708249 0.569324 0.018 Uiso 1 1 calc R U . . .
C12 C 0.51764(12) 0.65222(6) 0.55845(9) 0.0157(2) Uani 1 1 d . . . . .
C11 C 0.50659(11) 0.70167(6) 0.48734(9) 0.0148(2) Uani 1 1 d . . . . .
H11A H 0.442050 0.690845 0.435733 0.018 Uiso 1 1 calc R U . . .
H11B H 0.477523 0.737172 0.517970 0.018 Uiso 1 1 calc R U . . .
C22 C 0.47858(13) 0.88360(6) -0.01114(10) 0.0200(3) Uani 1 1 d . . . . .
H22 H 0.534094 0.853591 -0.025012 0.024 Uiso 1 1 calc R U . . .
C27 C 0.61383(12) 0.68073(6) 0.18875(9) 0.0161(2) Uani 1 1 d . . . . .
H27A H 0.655770 0.642463 0.184004 0.019 Uiso 1 1 calc R U . . .
H27B H 0.601553 0.698640 0.125437 0.019 Uiso 1 1 calc R U . . .
C6 C 0.65340(12) 0.90245(6) 0.35693(9) 0.0176(2) Uani 1 1 d . . . . .
H6C H 0.739043 0.895107 0.343885 0.021 Uiso 1 1 calc R U . . .
H6D H 0.650839 0.941492 0.387106 0.021 Uiso 1 1 calc R U . . .
C9 C 0.73392(12) 0.79164(6) 0.12781(9) 0.0186(2) Uani 1 1 d . . . . .
H9A H 0.797417 0.800343 0.086013 0.022 Uiso 1 1 calc R U . . .
H9B H 0.662931 0.773278 0.089129 0.022 Uiso 1 1 calc R U . . .
C7 C 0.56772(13) 0.90207(6) 0.26586(9) 0.0177(2) Uani 1 1 d . . . . .
H7A H 0.481587 0.907606 0.279122 0.021 Uiso 1 1 calc R U . . .
H7B H 0.588989 0.934929 0.225534 0.021 Uiso 1 1 calc R U . . .
C10 C 0.78665(12) 0.74791(6) 0.20195(9) 0.0179(2) Uani 1 1 d . . . . .
H10A H 0.830932 0.716774 0.171320 0.021 Uiso 1 1 calc R U . . .
H10B H 0.847536 0.768338 0.247460 0.021 Uiso 1 1 calc R U . . .
C4 C 0.69861(12) 0.79736(6) 0.56300(9) 0.0175(2) Uani 1 1 d . . . . .
H4A H 0.613168 0.798655 0.579402 0.021 Uiso 1 1 calc R U . . .
H4B H 0.755308 0.801322 0.621916 0.021 Uiso 1 1 calc R U . . .
C8 C 0.69195(12) 0.84887(6) 0.16738(10) 0.0181(2) Uani 1 1 d . . . . .
H8A H 0.760138 0.864468 0.212288 0.022 Uiso 1 1 calc R U . . .
H8B H 0.676726 0.877522 0.115357 0.022 Uiso 1 1 calc R U . . .
C26 C 0.35148(13) 0.92819(6) 0.09460(10) 0.0199(3) Uani 1 1 d . . . . .
H26 H 0.319702 0.928891 0.153376 0.024 Uiso 1 1 calc R U . . .
C17 C 0.47674(14) 0.59598(6) 0.53168(10) 0.0213(3) Uani 1 1 d . . . . .
H17 H 0.444486 0.588585 0.468291 0.026 Uiso 1 1 calc R U . . .
C13 C 0.56170(13) 0.66241(6) 0.65280(10) 0.0208(3) Uani 1 1 d . . . . .
H13 H 0.587029 0.700823 0.672673 0.025 Uiso 1 1 calc R U . . .
C23 C 0.44353(14) 0.92692(7) -0.07740(10) 0.0250(3) Uani 1 1 d . . . . .
H23 H 0.475537 0.926608 -0.136094 0.030 Uiso 1 1 calc R U . . .
C25 C 0.31634(14) 0.97146(6) 0.02822(11) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.261086 1.001656 0.041817 0.030 Uiso 1 1 calc R U . . .
C24 C 0.36207(15) 0.97045(7) -0.05779(11) 0.0274(3) Uani 1 1 d . . . . .
H24 H 0.337375 0.999748 -0.103383 0.033 Uiso 1 1 calc R U . . .
C14 C 0.56864(16) 0.61682(7) 0.71750(11) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.600025 0.624035 0.781122 0.035 Uiso 1 1 calc R U . . .
C16 C 0.48277(17) 0.55061(7) 0.59699(12) 0.0297(3) Uani 1 1 d . . . . .
H16 H 0.454421 0.512471 0.578056 0.036 Uiso 1 1 calc R U . . .
C15 C 0.53001(18) 0.56084(7) 0.68968(12) 0.0325(4) Uani 1 1 d . . . . .
H15 H 0.535848 0.529593 0.733903 0.039 Uiso 1 1 calc R U . . .
O4B O 0.1677(9) 0.6041(5) 0.2401(8) 0.044(3) Uani 0.147(4) 1 d G . P A 2
H4BA H 0.151733 0.580803 0.191990 0.066 Uiso 0.147(4) 1 d G U P A 2
H4BB H 0.242894 0.595344 0.262949 0.066 Uiso 0.147(4) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0953(9) . ?
Co1 O2 2.0958(9) . ?
Co1 N4 2.2264(11) . ?
Co1 N2 2.2102(11) . ?
Co1 N3 2.2861(11) . ?
Co1 N1 2.2438(11) . ?
O1 C28 1.2558(15) . ?
O2 C19 1.2499(15) . ?
O8 H8C 0.8686 . ?
O8 H8D 0.8700 . ?
N4 C2 1.4915(16) . ?
N4 C3 1.4933(16) . ?
N4 C11 1.5040(16) . ?
N2 C20 1.5048(16) . ?
N2 C7 1.4863(17) . ?
N2 C8 1.4944(17) . ?
O7 H7C 0.8691 . ?
O7 H7D 0.8706 . ?
N3 C18 1.4854(16) . ?
N3 C5 1.4940(16) . ?
N3 C6 1.4836(17) . ?
N1 C1 1.4894(16) . ?
N1 C27 1.4845(16) . ?
N1 C10 1.4906(16) . ?
O3 H3C 0.8690 . ?
O3 H3D 0.8694 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C28 1.3113(17) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C19 1.3152(17) . ?
O4A H4AA 0.8702 . ?
O4A H4AB 0.8694 . ?
C19 C18 1.5100(18) . ?
O6 H6E 0.8701 . ?
O6 H6F 0.8699 . ?
C28 C27 1.5042(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5191(18) . ?
O5 H5E 0.8711 . ?
O5 H5F 0.8695 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C20 1.5144(18) . ?
C21 C22 1.3969(19) . ?
C21 C26 1.3920(19) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C4 1.5158(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5197(18) . ?
C12 C11 1.5138(18) . ?
C12 C17 1.3940(19) . ?
C12 C13 1.4004(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C7 1.5128(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5185(19) . ?
C9 C8 1.513(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(2) . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(2) . ?
C15 H15 0.9500 . ?
O4B H4BA 0.8701 . ?
O4B H4BB 0.8693 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.07(4) . . ?
O1 Co1 N4 89.65(4) . . ?
O1 Co1 N2 106.36(4) . . ?
O1 Co1 N3 153.68(4) . . ?
O1 Co1 N1 77.76(4) . . ?
O2 Co1 N4 99.50(4) . . ?
O2 Co1 N2 95.99(4) . . ?
O2 Co1 N3 77.12(4) . . ?
O2 Co1 N1 154.77(4) . . ?
N4 Co1 N3 89.56(4) . . ?
N4 Co1 N1 82.04(4) . . ?
N2 Co1 N4 159.88(4) . . ?
N2 Co1 N3 81.43(4) . . ?
N2 Co1 N1 89.40(4) . . ?
N1 Co1 N3 128.10(4) . . ?
C28 O1 Co1 117.37(8) . . ?
C19 O2 Co1 118.18(8) . . ?
H8C O8 H8D 104.6 . . ?
C2 N4 Co1 104.49(7) . . ?
C2 N4 C3 106.55(9) . . ?
C2 N4 C11 109.96(10) . . ?
C3 N4 Co1 117.64(8) . . ?
C3 N4 C11 110.76(10) . . ?
C11 N4 Co1 107.15(7) . . ?
C20 N2 Co1 104.25(7) . . ?
C7 N2 Co1 104.30(8) . . ?
C7 N2 C20 110.01(10) . . ?
C7 N2 C8 107.33(10) . . ?
C8 N2 Co1 119.82(8) . . ?
C8 N2 C20 110.76(10) . . ?
H7C O7 H7D 104.5 . . ?
C18 N3 Co1 108.84(7) . . ?
C18 N3 C5 108.59(10) . . ?
C5 N3 Co1 117.89(8) . . ?
C6 N3 Co1 103.97(8) . . ?
C6 N3 C18 108.99(10) . . ?
C6 N3 C5 108.24(10) . . ?
C1 N1 Co1 105.16(7) . . ?
C1 N1 C10 108.03(10) . . ?
C27 N1 Co1 107.53(7) . . ?
C27 N1 C1 108.32(10) . . ?
C27 N1 C10 108.74(10) . . ?
C10 N1 Co1 118.65(8) . . ?
H3C O3 H3D 109.6 . . ?
H5A N5 H5B 120.0 . . ?
C28 N5 H5A 120.0 . . ?
C28 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C19 N6 H6A 120.0 . . ?
C19 N6 H6B 120.0 . . ?
H4AA O4A H4AB 104.5 . . ?
O2 C19 N6 123.12(12) . . ?
O2 C19 C18 119.95(11) . . ?
N6 C19 C18 116.93(12) . . ?
H6E O6 H6F 104.5 . . ?
O1 C28 N5 122.96(12) . . ?
O1 C28 C27 117.93(11) . . ?
N5 C28 C27 119.10(12) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.48(10) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H5E O5 H5F 104.5 . . ?
N4 C2 C1 110.21(10) . . ?
N4 C2 H2A 109.6 . . ?
N4 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N3 C18 C19 112.41(10) . . ?
N3 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C22 C21 C20 120.89(12) . . ?
C26 C21 C20 120.19(12) . . ?
C26 C21 C22 118.86(12) . . ?
N3 C5 H5C 108.9 . . ?
N3 C5 H5D 108.9 . . ?
N3 C5 C4 113.29(10) . . ?
H5C C5 H5D 107.7 . . ?
C4 C5 H5C 108.9 . . ?
C4 C5 H5D 108.9 . . ?
N2 C20 C21 116.53(10) . . ?
N2 C20 H20A 108.2 . . ?
N2 C20 H20B 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
N4 C3 H3A 108.3 . . ?
N4 C3 H3B 108.3 . . ?
N4 C3 C4 115.99(10) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C17 C12 C11 119.98(12) . . ?
C17 C12 C13 118.67(12) . . ?
C13 C12 C11 121.24(12) . . ?
N4 C11 C12 116.70(10) . . ?
N4 C11 H11A 108.1 . . ?
N4 C11 H11B 108.1 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.52(14) . . ?
C23 C22 H22 119.7 . . ?
N1 C27 C28 110.18(10) . . ?
N1 C27 H27A 109.6 . . ?
N1 C27 H27B 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N3 C6 H6C 109.6 . . ?
N3 C6 H6D 109.6 . . ?
N3 C6 C7 110.20(10) . . ?
H6C C6 H6D 108.1 . . ?
C7 C6 H6C 109.6 . . ?
C7 C6 H6D 109.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.04(11) . . ?
N2 C7 C6 110.03(11) . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C10 C9 113.82(10) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C5 C4 C3 113.33(11) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N2 C8 C9 115.79(11) . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.58(14) . . ?
C25 C26 H26 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.55(14) . . ?
C16 C17 H17 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.50(14) . . ?
C14 C13 H13 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.95(14) . . ?
C24 C23 H23 120.0 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.90(14) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 C25 120.18(13) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.28(15) . . ?
C15 C14 H14 119.9 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.24(15) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 119.72(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
H4BA O4B H4BB 104.6 . . ?

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 O1 C28 N5 157.68(10) . . . . ?
Co1 O1 C28 C27 -23.62(14) . . . . ?
Co1 O2 C19 N6 -157.54(11) . . . . ?
Co1 O2 C19 C18 22.71(15) . . . . ?
Co1 N4 C2 C1 45.61(11) . . . . ?
Co1 N4 C3 C4 53.84(13) . . . . ?
Co1 N4 C11 C12 168.90(9) . . . . ?
Co1 N2 C20 C21 165.81(9) . . . . ?
Co1 N2 C7 C6 48.32(11) . . . . ?
Co1 N2 C8 C9 50.23(14) . . . . ?
Co1 N3 C18 C19 1.42(13) . . . . ?
Co1 N3 C5 C4 -54.61(13) . . . . ?
Co1 N3 C6 C7 40.90(11) . . . . ?
Co1 N1 C1 C2 38.75(11) . . . . ?
Co1 N1 C27 C28 -27.42(12) . . . . ?
Co1 N1 C10 C9 -54.82(13) . . . . ?
O1 C28 C27 N1 35.28(16) . . . . ?
O2 C19 C18 N3 -15.40(17) . . . . ?
N4 C3 C4 C5 -74.79(14) . . . . ?
N3 C5 C4 C3 74.28(14) . . . . ?
N3 C6 C7 N2 -63.98(14) . . . . ?
N1 C1 C2 N4 -60.22(13) . . . . ?
N5 C28 C27 N1 -145.96(12) . . . . ?
N6 C19 C18 N3 164.83(12) . . . . ?
C1 N1 C27 C28 85.75(12) . . . . ?
C1 N1 C10 C9 -174.24(11) . . . . ?
C2 N4 C3 C4 170.60(10) . . . . ?
C2 N4 C11 C12 55.91(14) . . . . ?
C18 N3 C5 C4 69.69(13) . . . . ?
C18 N3 C6 C7 -75.05(13) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C21 C26 C25 C24 0.3(2) . . . . ?
C5 N3 C18 C19 -128.10(11) . . . . ?
C5 N3 C6 C7 167.02(11) . . . . ?
C20 N2 C7 C6 159.61(11) . . . . ?
C20 N2 C8 C9 -71.16(14) . . . . ?
C20 C21 C22 C23 177.33(12) . . . . ?
C20 C21 C26 C25 -177.26(12) . . . . ?
C3 N4 C2 C1 -79.61(12) . . . . ?
C3 N4 C11 C12 -61.59(14) . . . . ?
C12 C17 C16 C15 -0.2(2) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C11 N4 C2 C1 160.30(10) . . . . ?
C11 N4 C3 C4 -69.83(13) . . . . ?
C11 C12 C17 C16 -177.96(13) . . . . ?
C11 C12 C13 C14 178.55(13) . . . . ?
C22 C21 C20 N2 90.78(15) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C27 N1 C1 C2 -75.99(13) . . . . ?
C27 N1 C10 C9 68.41(14) . . . . ?
C6 N3 C18 C19 114.19(12) . . . . ?
C6 N3 C5 C4 -172.12(11) . . . . ?
C7 N2 C20 C21 54.48(14) . . . . ?
C7 N2 C8 C9 168.73(11) . . . . ?
C10 N1 C1 C2 166.38(11) . . . . ?
C10 N1 C27 C28 -157.07(10) . . . . ?
C10 C9 C8 N2 -70.50(15) . . . . ?
C8 N2 C20 C21 -64.02(14) . . . . ?
C8 N2 C7 C6 -79.80(13) . . . . ?
C8 C9 C10 N1 72.99(15) . . . . ?
C26 C21 C20 N2 -91.98(15) . . . . ?
C26 C21 C22 C23 0.0(2) . . . . ?
C26 C25 C24 C23 -0.7(2) . . . . ?
C17 C12 C11 N4 -100.47(14) . . . . ?
C17 C12 C13 C14 2.4(2) . . . . ?
C17 C16 C15 C14 1.5(3) . . . . ?
C13 C12 C11 N4 83.38(15) . . . . ?
C13 C12 C17 C16 -1.7(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?

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

data_mo_an040716_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc25w83g
_database_code_depnum_ccdc_archive 'CCDC 2022195'
loop_
_audit_author_name
_audit_author_address
'Alexander Nazarenko'
;SUNY College at Buffalo
United States of America
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mo_an040716_0m_a    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: beamstop corrupted reflections rejected by SAINT; compensated by high resolution
;
# Added during the CSD deposition process: Friday 07 August 2020 04:39 PM
# end Validation Reply Form

_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"(2,2'-[4,10-bis(2-hydroxypropyl)-1,4,7,10-tetraazadodecanane-1,7-diyl]diacetamide)cobalt(II) tetrachloridocobaltate monohydrate mono(acetonitrile) solvate"
_chemical_formula_moiety         
'2(C18 H38 Co N6 O4), 2(Cl4 Co), 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H86 Cl8 Co4 N14 O10'
_chemical_formula_weight         1442.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.8813(8)
_cell_length_b                   18.4751(9)
_cell_length_c                   20.4087(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6365.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0675 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.6566.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.67
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            447993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.678
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   sealedtube
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                19437
_reflns_number_total             23270
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ' APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 8004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         23270
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.163
_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)+(0.0404P)²+2.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H10A-N7
 2.1 with sigma of 0.02
 H4-C7
 3.7 with sigma of 0.02
 C32-C33 \\sim C25-C26 \\sim C38-C39 \\sim C30-C31 \\sim C29-C61 \\sim C36-C37
\\sim C34-C35 \\sim C27-C28
 with sigma of 0.01
 N11-C26 \\sim N11-C27 \\sim N11-C34 \\sim N11-C33 \\sim N14-C35 \\sim N14-C61
\\sim N14A-C36 \\sim N14A-
 C28 \\sim N13A-C37 \\sim N13A-C30 \\sim N13-C29 \\sim N13-C38 \\sim N12A-C31
\\sim N12A-C25 \\sim N12-C39
 \\sim N12-C32
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C26 \\sim C32 \\sim C25 \\sim N12 \\sim N12A \\sim C45 \\sim C39
\\sim C31 \\sim C38 \\sim C30 \\sim N13 \\sim N13A \\sim C29 \\sim C37 \\sim
C61 \\sim C36 \\sim N14 \\sim N14A \\sim C35 \\sim C28 \\sim C34 \\sim C27
\\sim N11: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
N9 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H45C)=Sof(H45D)=Sof(H48C)=Sof(H48D)=Sof(N12A)=Sof(N13A)=Sof(N14A)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=1-FVAR(1)
 Sof(H45A)=Sof(H45B)=Sof(H48A)=Sof(H48B)=Sof(N12)=Sof(N13)=Sof(N14)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=FVAR(1)
5.a Free rotating group:
 O9(H9C,H9D), O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C46(H46), C49(H49)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5C,H5D), C6(H6C,H6D),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,H14B),
 C16(H16A,H16B), C40(H40A,H40B), C45(H45A,H45B), C45(H45C,H45D), C48(H48A,H48B),
  C48(H48C,H48D), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B),
 C61(H61A,H61B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C30(H30A,H30B), C31(H31A,H31B), C36(H36A,H36B), C37(H37A,H37B), C44(H44A,H44B)
5.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B), N23(H23A,H23B), N24(H24A,H24B)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C50(H50A,H50B,
 H50C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
5.f Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dualspace
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71728(2) 0.47806(2) 0.53941(2) 0.02430(7) Uani 1 1 d . . . . .
O1 O 0.59128(12) 0.49597(12) 0.53714(10) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.67688(14) 0.37554(14) 0.58123(11) 0.0369(5) Uani 1 1 d . . . . .
H2 H 0.635(3) 0.362(2) 0.573(2) 0.055 Uiso 1 1 d R . . . .
O3 O 0.68711(12) 0.41756(12) 0.45213(10) 0.0295(4) Uani 1 1 d . . . . .
O4 O 0.71694(19) 0.65781(15) 0.34030(15) 0.0539(7) Uani 1 1 d . . . . .
H4 H 0.717(3) 0.697(2) 0.327(2) 0.081 Uiso 1 1 d DR . . . .
N1 N 0.83554(15) 0.44443(15) 0.50038(13) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.78894(16) 0.45955(15) 0.63474(12) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.69486(15) 0.57974(14) 0.59915(12) 0.0299(5) Uani 1 1 d . . . . .
N4 N 0.73985(16) 0.56929(15) 0.46295(13) 0.0330(5) Uani 1 1 d . . . . .
N5 N 0.73540(17) 0.36323(19) 0.36190(15) 0.0477(8) Uani 1 1 d . . . . .
H5A H 0.688848 0.363032 0.342498 0.057 Uiso 1 1 calc R . . . .
H5B H 0.776929 0.344911 0.341796 0.057 Uiso 1 1 calc R . . . .
N6 N 0.48697(16) 0.55760(15) 0.57656(14) 0.0351(6) Uani 1 1 d . . . . .
H6A H 0.454886 0.539192 0.546945 0.042 Uiso 1 1 calc R . . . .
H6B H 0.468726 0.588381 0.605799 0.042 Uiso 1 1 calc R . . . .
C1 C 0.88855(18) 0.4202(2) 0.55378(16) 0.0367(7) Uani 1 1 d . . . . .
H1A H 0.944407 0.426232 0.540039 0.044 Uiso 1 1 calc R . . . .
H1B H 0.879359 0.368212 0.562660 0.044 Uiso 1 1 calc R . . . .
C2 C 0.87377(18) 0.4635(2) 0.61569(16) 0.0372(7) Uani 1 1 d . . . . .
H2A H 0.907001 0.444216 0.651640 0.045 Uiso 1 1 calc R . . . .
H2B H 0.888844 0.514649 0.608315 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7712(2) 0.51660(19) 0.68390(15) 0.0368(7) Uani 1 1 d . . . . .
H3A H 0.816629 0.521690 0.714267 0.044 Uiso 1 1 calc R . . . .
H3B H 0.724226 0.502352 0.709881 0.044 Uiso 1 1 calc R . . . .
C4 C 0.75562(19) 0.58815(18) 0.65052(16) 0.0353(7) Uani 1 1 d . . . . .
H4A H 0.737402 0.623980 0.683293 0.042 Uiso 1 1 calc R . . . .
H4B H 0.805280 0.606421 0.630723 0.042 Uiso 1 1 calc R . . . .
C5 C 0.6935(2) 0.64349(17) 0.55476(16) 0.0361(7) Uani 1 1 d . . . . .
H5C H 0.704283 0.687993 0.580270 0.043 Uiso 1 1 calc R . . . .
H5D H 0.640353 0.648175 0.534732 0.043 Uiso 1 1 calc R . . . .
C6 C 0.7553(2) 0.63528(18) 0.50131(17) 0.0380(7) Uani 1 1 d . . . . .
H6C H 0.753813 0.678039 0.472093 0.046 Uiso 1 1 calc R . . . .
H6D H 0.808686 0.632489 0.521206 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8115(2) 0.5489(2) 0.42493(16) 0.0376(7) Uani 1 1 d D . . . .
H7A H 0.836268 0.592988 0.406519 0.045 Uiso 1 1 calc R . . . .
H7B H 0.796017 0.517142 0.387999 0.045 Uiso 1 1 calc R . . . .
C8 C 0.87095(18) 0.50963(19) 0.46824(16) 0.0370(7) Uani 1 1 d . . . . .
H8A H 0.916879 0.494525 0.441349 0.044 Uiso 1 1 calc R . . . .
H8B H 0.890418 0.543252 0.502409 0.044 Uiso 1 1 calc R . . . .
C9 C 0.82387(17) 0.3860(2) 0.45191(16) 0.0365(7) Uani 1 1 d . . . . .
H9A H 0.829806 0.338508 0.473742 0.044 Uiso 1 1 calc R . . . .
H9B H 0.864909 0.389709 0.417417 0.044 Uiso 1 1 calc R . . . .
C10 C 0.74291(17) 0.39093(18) 0.42102(15) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.7702(2) 0.38792(19) 0.66349(16) 0.0364(7) Uani 1 1 d . . . . .
H11A H 0.780133 0.389069 0.711279 0.044 Uiso 1 1 calc R . . . .
H11B H 0.805057 0.350648 0.643949 0.044 Uiso 1 1 calc R . . . .
C12 C 0.68480(18) 0.36843(17) 0.65098(15) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.649199 0.403809 0.673525 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6662(3) 0.2922(2) 0.6739(2) 0.0522(10) Uani 1 1 d . . . . .
H13A H 0.609445 0.282734 0.668444 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.680492 0.287228 0.720200 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.696595 0.257400 0.647796 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.61528(18) 0.57214(17) 0.62862(14) 0.0301(6) Uani 1 1 d . . . . .
H14A H 0.594746 0.620053 0.642145 0.036 Uiso 1 1 calc R . . . .
H14B H 0.617688 0.540482 0.667711 0.036 Uiso 1 1 calc R . . . .
C15 C 0.56207(17) 0.53914(16) 0.57712(13) 0.0266(5) Uani 1 1 d . . . . .
C16 C 0.6677(2) 0.57426(19) 0.42038(17) 0.0381(7) Uani 1 1 d . . . . .
H16A H 0.621199 0.565578 0.448921 0.046 Uiso 1 1 calc R . . . .
H16B H 0.670092 0.533355 0.389110 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6503(2) 0.6416(2) 0.38092(19) 0.0459(8) Uani 1 1 d . . . . .
H17 H 0.640069 0.683063 0.411270 0.055 Uiso 1 1 calc R . . . .
C18 C 0.5768(3) 0.6273(3) 0.3398(3) 0.0726(15) Uani 1 1 d . . . . .
H18A H 0.564183 0.670516 0.313995 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.532189 0.615781 0.368707 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.586747 0.586482 0.310322 0.109 Uiso 1 1 calc GR . . . .
Co2 Co 0.28652(2) 0.51698(2) 0.45033(2) 0.02899(9) Uani 1 1 d . . . . .
O5 O 0.41074(12) 0.49776(11) 0.45816(10) 0.0272(4) Uani 1 1 d . . . . .
O6 O 0.33571(16) 0.61052(14) 0.39969(14) 0.0444(6) Uani 1 1 d . . . . .
H6 H 0.368(3) 0.627(3) 0.421(3) 0.067 Uiso 1 1 d R . . . .
O7 O 0.31520(13) 0.58440(13) 0.53492(12) 0.0379(5) Uani 1 1 d . . . . .
O8 O 0.3558(5) 0.2987(2) 0.6005(2) 0.151(3) Uani 1 1 d . . . . .
H8 H 0.364531 0.269639 0.631301 0.227 Uiso 1 1 calc GR . . . .
N11 N 0.30703(17) 0.42983(17) 0.37786(17) 0.0491(8) Uani 1 1 d D U . . .
N23 N 0.26774(19) 0.6470(2) 0.62114(18) 0.0633(12) Uani 1 1 d . . . . .
H23A H 0.315070 0.652208 0.638579 0.076 Uiso 1 1 calc R . . . .
H23B H 0.225978 0.665362 0.640871 0.076 Uiso 1 1 calc R . . . .
N24 N 0.51534(16) 0.43754(15) 0.41704(13) 0.0350(6) Uani 1 1 d . . . . .
H24A H 0.546467 0.452502 0.448862 0.042 Uiso 1 1 calc R . . . .
H24B H 0.534213 0.409142 0.386138 0.042 Uiso 1 1 calc R . . . .
C40 C 0.39047(17) 0.43157(18) 0.35950(15) 0.0315(6) Uani 1 1 d . . . . .
H40A H 0.397675 0.464193 0.321483 0.038 Uiso 1 1 calc R . . . .
H40B H 0.407730 0.382451 0.346392 0.038 Uiso 1 1 calc R . . . .
C41 C 0.44061(17) 0.45760(15) 0.41566(13) 0.0246(5) Uani 1 1 d . . . . .
C43 C 0.2594(2) 0.6118(2) 0.5657(2) 0.0454(9) Uani 1 1 d . . . . .
C45 C 0.2290(3) 0.6086(2) 0.3278(2) 0.0614(12) Uani 1 1 d . U . . .
H45A H 0.177183 0.632412 0.320729 0.074 Uiso 0.383(4) 1 calc R . P A 1
H45B H 0.254782 0.603792 0.284421 0.074 Uiso 0.383(4) 1 calc R . P A 1
H45C H 0.261659 0.586492 0.292792 0.074 Uiso 0.617(4) 1 calc R . P A 2
H45D H 0.185839 0.636606 0.306945 0.074 Uiso 0.617(4) 1 calc R . P A 2
C46 C 0.2795(3) 0.6579(2) 0.3698(2) 0.0574(11) Uani 1 1 d . . . . .
H46 H 0.246302 0.682027 0.403969 0.069 Uiso 1 1 calc R . . . .
C47 C 0.3199(4) 0.7138(3) 0.3275(3) 0.087(2) Uani 1 1 d . . . . .
H47A H 0.350419 0.746864 0.355293 0.131 Uiso 1 1 calc GR . . . .
H47B H 0.279892 0.741257 0.303141 0.131 Uiso 1 1 calc GR . . . .
H47C H 0.355578 0.689598 0.296614 0.131 Uiso 1 1 calc GR . . . .
C48 C 0.3357(3) 0.4217(2) 0.56974(17) 0.0529(11) Uani 1 1 d . . . . .
H48A H 0.381140 0.409800 0.541045 0.063 Uiso 0.383(4) 1 calc R . P A 1
H48B H 0.346552 0.469925 0.588801 0.063 Uiso 0.383(4) 1 calc R . P A 1
H48C H 0.320538 0.469153 0.588401 0.063 Uiso 0.617(4) 1 calc R . P A 2
H48D H 0.390861 0.426464 0.553920 0.063 Uiso 0.617(4) 1 calc R . P A 2
C49 C 0.3367(5) 0.3672(3) 0.6264(2) 0.088(2) Uani 1 1 d . . . . .
H49 H 0.284266 0.365967 0.649170 0.106 Uiso 1 1 calc R . . . .
C50 C 0.4031(4) 0.3898(3) 0.6742(2) 0.0778(17) Uani 1 1 d . . . . .
H50A H 0.453830 0.391055 0.650881 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.406229 0.354673 0.710159 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.391490 0.437867 0.692040 0.117 Uiso 1 1 calc GR . . . .
N12 N 0.2151(5) 0.5389(5) 0.3524(4) 0.0384(17) Uani 0.383(4) 1 d D U P A 1
N13 N 0.1672(5) 0.5548(4) 0.4873(4) 0.0290(15) Uani 0.383(4) 1 d D U P A 1
N14 N 0.2620(5) 0.4300(5) 0.5247(5) 0.0373(17) Uani 0.383(4) 1 d D U P A 1
C29 C 0.1335(5) 0.4911(5) 0.5218(5) 0.046(2) Uani 0.383(4) 1 d D U P A 1
H29A H 0.111262 0.457708 0.488664 0.056 Uiso 0.383(4) 1 calc R . P A 1
H29B H 0.089192 0.507820 0.549724 0.056 Uiso 0.383(4) 1 calc R . P A 1
C32 C 0.2360(6) 0.4783(5) 0.3060(4) 0.0381(18) Uani 0.383(4) 1 d D U P A 1
H32A H 0.194020 0.474544 0.272293 0.046 Uiso 0.383(4) 1 calc R . P A 1
H32B H 0.286068 0.490606 0.283448 0.046 Uiso 0.383(4) 1 calc R . P A 1
C33 C 0.2452(5) 0.4063(5) 0.3385(4) 0.0396(18) Uani 0.383(4) 1 d D U P A 1
H33A H 0.197893 0.391540 0.363854 0.048 Uiso 0.383(4) 1 calc R . P A 1
H33B H 0.261056 0.367457 0.307770 0.048 Uiso 0.383(4) 1 calc R . P A 1
C34 C 0.3033(8) 0.3627(5) 0.4263(5) 0.058(2) Uani 0.383(4) 1 d D U P A 1
H34A H 0.287270 0.320437 0.399577 0.070 Uiso 0.383(4) 1 calc R . P A 1
H34B H 0.358353 0.353411 0.440768 0.070 Uiso 0.383(4) 1 calc R . P A 1
C35 C 0.2517(7) 0.3614(5) 0.4881(5) 0.051(2) Uani 0.383(4) 1 d D U P A 1
H35A H 0.195365 0.355296 0.475762 0.061 Uiso 0.383(4) 1 calc R . P A 1
H35B H 0.267157 0.320017 0.516160 0.061 Uiso 0.383(4) 1 calc R . P A 1
C38 C 0.1114(6) 0.5739(7) 0.4341(4) 0.042(2) Uani 0.383(4) 1 d D U P A 1
H38A H 0.114247 0.626602 0.425407 0.050 Uiso 0.383(4) 1 calc R . P A 1
H38B H 0.056642 0.562227 0.447814 0.050 Uiso 0.383(4) 1 calc R . P A 1
C39 C 0.1315(5) 0.5326(6) 0.3721(4) 0.0456(19) Uani 0.383(4) 1 d D U P A 1
H39A H 0.118689 0.480856 0.378797 0.055 Uiso 0.383(4) 1 calc R . P A 1
H39B H 0.097690 0.550730 0.335983 0.055 Uiso 0.383(4) 1 calc R . P A 1
C42 C 0.1779(13) 0.6197(7) 0.5312(10) 0.034(3) Uani 0.383(4) 1 d . . P A 1
H42A H 0.134946 0.621757 0.564118 0.041 Uiso 0.383(4) 1 calc R . P A 1
H42B H 0.176541 0.664818 0.504991 0.041 Uiso 0.383(4) 1 calc R . P A 1
C61 C 0.1914(6) 0.4492(8) 0.5643(6) 0.044(2) Uani 0.383(4) 1 d D U P A 1
H61A H 0.207515 0.479144 0.602259 0.053 Uiso 0.383(4) 1 calc R . P A 1
H61B H 0.165759 0.404728 0.581016 0.053 Uiso 0.383(4) 1 calc R . P A 1
N12A N 0.1938(3) 0.5487(4) 0.3724(4) 0.0503(15) Uani 0.617(4) 1 d D U P A 2
N13A N 0.1734(3) 0.5268(4) 0.5097(3) 0.0585(17) Uani 0.617(4) 1 d D U P A 2
N14A N 0.2856(4) 0.4097(3) 0.5121(3) 0.0497(15) Uani 0.617(4) 1 d D U P A 2
C25 C 0.1806(3) 0.4835(3) 0.3314(3) 0.0427(12) Uani 0.617(4) 1 d D U P A 2
H25A H 0.152356 0.497389 0.290759 0.051 Uiso 0.617(4) 1 calc R . P A 2
H25B H 0.147216 0.448534 0.355523 0.051 Uiso 0.617(4) 1 calc R . P A 2
C26 C 0.2595(3) 0.4482(3) 0.3138(3) 0.0316(10) Uani 0.617(4) 1 d D U P A 2
H26A H 0.290901 0.481434 0.286012 0.038 Uiso 0.617(4) 1 calc R . P A 2
H26B H 0.249732 0.403268 0.288574 0.038 Uiso 0.617(4) 1 calc R . P A 2
C27 C 0.2797(4) 0.3612(3) 0.3983(3) 0.0412(13) Uani 0.617(4) 1 d D U P A 2
H27A H 0.300007 0.322778 0.368957 0.049 Uiso 0.617(4) 1 calc R . P A 2
H27B H 0.221064 0.359601 0.398025 0.049 Uiso 0.617(4) 1 calc R . P A 2
C28 C 0.3111(4) 0.3514(3) 0.4669(3) 0.0477(14) Uani 0.617(4) 1 d D U P A 2
H28A H 0.292596 0.304245 0.484251 0.057 Uiso 0.617(4) 1 calc R . P A 2
H28B H 0.369731 0.350089 0.465483 0.057 Uiso 0.617(4) 1 calc R . P A 2
C30 C 0.1032(3) 0.5234(5) 0.4653(4) 0.0698(19) Uani 0.617(4) 1 d D U P A 2
H30A H 0.055645 0.541133 0.488671 0.084 Uiso 0.617(4) 1 calc R . P A 2
H30B H 0.093576 0.472664 0.451886 0.084 Uiso 0.617(4) 1 calc R . P A 2
C31 C 0.1186(4) 0.5703(5) 0.4046(4) 0.0651(19) Uani 0.617(4) 1 d D U P A 2
H31A H 0.074174 0.564781 0.373279 0.078 Uiso 0.617(4) 1 calc R . P A 2
H31B H 0.121525 0.621871 0.417591 0.078 Uiso 0.617(4) 1 calc R . P A 2
C36 C 0.2021(4) 0.3983(4) 0.5323(4) 0.0663(18) Uani 0.617(4) 1 d D U P A 2
H36A H 0.199434 0.360446 0.566495 0.080 Uiso 0.617(4) 1 calc R . P A 2
H36B H 0.170371 0.382026 0.494238 0.080 Uiso 0.617(4) 1 calc R . P A 2
C37 C 0.1688(6) 0.4686(5) 0.5586(4) 0.068(2) Uani 0.617(4) 1 d D U P A 2
H37A H 0.112807 0.461265 0.571481 0.081 Uiso 0.617(4) 1 calc R . P A 2
H37B H 0.198759 0.483031 0.598232 0.081 Uiso 0.617(4) 1 calc R . P A 2
C44 C 0.1766(8) 0.5949(6) 0.5442(8) 0.061(4) Uani 0.617(4) 1 d . . P A 2
H44A H 0.141561 0.592630 0.583095 0.073 Uiso 0.617(4) 1 calc R . P A 2
H44B H 0.157063 0.633987 0.515298 0.073 Uiso 0.617(4) 1 calc R . P A 2
Co3 Co 0.02278(2) 0.61672(2) 0.69503(2) 0.02814(8) Uani 1 1 d . . . . .
Cl1 Cl 0.12578(5) 0.69305(4) 0.72052(4) 0.03638(16) Uani 1 1 d . . . . .
Cl2 Cl 0.06775(6) 0.50141(4) 0.69815(4) 0.04127(18) Uani 1 1 d . . . . .
Cl3 Cl -0.02485(5) 0.64329(5) 0.59302(4) 0.03646(16) Uani 1 1 d . . . . .
Cl4 Cl -0.07484(5) 0.63103(5) 0.77084(4) 0.03711(16) Uani 1 1 d . . . . .
Co4 Co 0.48172(2) 0.11918(2) 0.70512(2) 0.02690(8) Uani 1 1 d . . . . .
Cl5 Cl 0.38183(5) 0.19959(4) 0.73012(4) 0.03341(15) Uani 1 1 d . . . . .
Cl6 Cl 0.52759(5) 0.14640(5) 0.60327(4) 0.03714(16) Uani 1 1 d . . . . .
Cl7 Cl 0.57875(5) 0.13048(5) 0.78220(4) 0.03600(16) Uani 1 1 d . . . . .
Cl8 Cl 0.43263(6) 0.00520(4) 0.70791(4) 0.03864(17) Uani 1 1 d . . . . .
O9 O 0.5359(2) 0.3193(2) 0.54481(19) 0.0682(9) Uani 1 1 d . . . . .
H9C H 0.494650 0.304295 0.564460 0.102 Uiso 1 1 d G . . . .
H9D H 0.544309 0.293171 0.511210 0.102 Uiso 1 1 d G . . . .
O10 O 0.4419(4) 0.6954(3) 0.4592(2) 0.137(3) Uani 1 1 d . . . . .
H10A H 0.456865 0.705125 0.497982 0.205 Uiso 1 1 d DG . . . .
H10B H 0.461767 0.725889 0.432772 0.205 Uiso 1 1 d G . . . .
N7 N 0.5198(4) 0.7483(3) 0.5799(2) 0.0915(17) Uani 1 1 d D . . . .
C19 C 0.4901(4) 0.7766(2) 0.6243(3) 0.0693(14) Uani 1 1 d . . . . .
C20 C 0.4586(4) 0.8128(3) 0.6811(3) 0.0779(16) Uani 1 1 d . . . . .
H20A H 0.474018 0.863937 0.680133 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.479624 0.790074 0.720832 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.400682 0.809054 0.680960 0.117 Uiso 1 1 calc GR . . . .
N9 N 0.5106(11) 0.2489(4) 0.4186(4) 0.283(9) Uani 1 1 d . U . . .
C21 C 0.5172(6) 0.2237(3) 0.3738(3) 0.105(3) Uani 1 1 d . U . . .
C22 C 0.5263(6) 0.1912(3) 0.3144(4) 0.120(3) Uani 1 1 d . U . . .
H22A H 0.551015 0.225176 0.283750 0.180 Uiso 1 1 calc GR . . . .
H22B H 0.474364 0.176531 0.297526 0.180 Uiso 1 1 calc GR . . . .
H22C H 0.560096 0.148355 0.319194 0.180 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.153(2) . ?
Co1 O2 2.186(2) . ?
Co1 O3 2.164(2) . ?
Co1 N1 2.237(3) . ?
Co1 N2 2.317(2) . ?
Co1 N3 2.271(3) . ?
Co1 N4 2.328(3) . ?
O1 C15 1.243(3) . ?
O2 H2 0.77(5) . ?
O2 C12 1.436(4) . ?
O3 C10 1.238(3) . ?
O4 H4 0.77(3) . ?
O4 C17 1.430(5) . ?
N1 C1 1.479(4) . ?
N1 C8 1.496(4) . ?
N1 C9 1.477(4) . ?
N2 C2 1.486(4) . ?
N2 C3 1.485(4) . ?
N2 C11 1.482(4) . ?
N3 C4 1.475(4) . ?
N3 C5 1.486(4) . ?
N3 C14 1.479(4) . ?
N4 C6 1.472(4) . ?
N4 C7 1.485(4) . ?
N4 C16 1.500(4) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C10 1.317(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C15 1.313(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.517(5) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.517(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.520(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Co2 O5 2.133(2) . ?
Co2 O6 2.178(3) . ?
Co2 O7 2.183(2) . ?
Co2 N11 2.214(3) . ?
Co2 N12 2.369(10) . ?
Co2 N13 2.261(8) . ?
Co2 N14 2.249(10) . ?
Co2 N12A 2.308(7) . ?
Co2 N13A 2.269(6) . ?
Co2 N14A 2.349(7) . ?
O5 C41 1.248(3) . ?
O6 H6 0.76(5) . ?
O6 C46 1.428(4) . ?
O7 C43 1.240(4) . ?
O8 H8 0.8400 . ?
O8 C49 1.409(8) . ?
N11 C40 1.458(4) . ?
N11 C33 1.386(7) . ?
N11 C34 1.587(9) . ?
N11 C26 1.572(6) . ?
N11 C27 1.412(6) . ?
N23 H23A 0.8800 . ?
N23 H23B 0.8800 . ?
N23 C43 1.313(5) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N24 C41 1.315(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.504(4) . ?
C43 C42 1.55(2) . ?
C43 C44 1.498(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.514(5) . ?
C45 N12 1.402(11) . ?
C45 N12A 1.551(9) . ?
C46 H46 1.0000 . ?
C46 C47 1.508(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.533(6) . ?
C48 N14 1.555(10) . ?
C48 N14A 1.466(8) . ?
C49 H49 1.0000 . ?
C49 C50 1.544(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N12 C32 1.508(8) . ?
N12 C39 1.472(8) . ?
N13 C29 1.485(8) . ?
N13 C38 1.481(8) . ?
N13 C42 1.51(2) . ?
N14 C35 1.481(8) . ?
N14 C61 1.484(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C61 1.518(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.495(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.534(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N12A C25 1.483(6) . ?
N12A C31 1.484(7) . ?
N13A C30 1.492(7) . ?
N13A C37 1.469(8) . ?
N13A C44 1.443(13) . ?
N14A C28 1.481(7) . ?
N14A C36 1.484(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.535(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.514(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Co3 Cl1 2.2984(9) . ?
Co3 Cl2 2.2624(9) . ?
Co3 Cl3 2.2851(8) . ?
Co3 Cl4 2.2758(8) . ?
Co4 Cl5 2.3044(9) . ?
Co4 Cl6 2.2746(8) . ?
Co4 Cl7 2.2806(8) . ?
Co4 Cl8 2.2637(9) . ?
O9 H9C 0.8503 . ?
O9 H9D 0.8500 . ?
O10 H10A 0.8494 . ?
O10 H10B 0.8490 . ?
N7 C19 1.159(7) . ?
C19 C20 1.440(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N9 C21 1.032(9) . ?
C21 C22 1.362(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 80.41(9) . . ?
O1 Co1 O3 80.16(7) . . ?
O1 Co1 N1 156.42(9) . . ?
O1 Co1 N2 123.82(9) . . ?
O1 Co1 N3 73.73(8) . . ?
O1 Co1 N4 92.06(9) . . ?
O2 Co1 N1 100.18(10) . . ?
O2 Co1 N2 72.97(9) . . ?
O2 Co1 N3 117.06(9) . . ?
O2 Co1 N4 160.01(9) . . ?
O3 Co1 O2 78.49(9) . . ?
O3 Co1 N1 76.91(9) . . ?
O3 Co1 N2 137.58(9) . . ?
O3 Co1 N3 146.09(9) . . ?
O3 Co1 N4 82.00(9) . . ?
N1 Co1 N2 78.00(10) . . ?
N1 Co1 N3 124.71(10) . . ?
N1 Co1 N4 79.42(10) . . ?
N2 Co1 N4 125.75(10) . . ?
N3 Co1 N2 76.00(10) . . ?
N3 Co1 N4 77.78(9) . . ?
C15 O1 Co1 118.45(18) . . ?
Co1 O2 H2 119(4) . . ?
C12 O2 Co1 115.93(19) . . ?
C12 O2 H2 106(4) . . ?
C10 O3 Co1 116.64(19) . . ?
C17 O4 H4 114(4) . . ?
C1 N1 Co1 111.19(19) . . ?
C1 N1 C8 108.9(2) . . ?
C8 N1 Co1 106.80(19) . . ?
C9 N1 Co1 108.80(18) . . ?
C9 N1 C1 110.7(3) . . ?
C9 N1 C8 110.3(3) . . ?
C2 N2 Co1 106.04(18) . . ?
C3 N2 Co1 110.95(19) . . ?
C3 N2 C2 109.6(3) . . ?
C11 N2 Co1 110.64(19) . . ?
C11 N2 C2 110.7(3) . . ?
C11 N2 C3 108.9(3) . . ?
C4 N3 Co1 110.66(19) . . ?
C4 N3 C5 111.1(2) . . ?
C4 N3 C14 110.7(2) . . ?
C5 N3 Co1 109.32(18) . . ?
C14 N3 Co1 106.93(18) . . ?
C14 N3 C5 108.0(3) . . ?
C6 N4 Co1 105.80(19) . . ?
C6 N4 C7 110.1(3) . . ?
C6 N4 C16 113.7(3) . . ?
C7 N4 Co1 107.4(2) . . ?
C7 N4 C16 112.0(3) . . ?
C16 N4 Co1 107.43(19) . . ?
H5A N5 H5B 120.0 . . ?
C10 N5 H5A 120.0 . . ?
C10 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C15 N6 H6A 120.0 . . ?
C15 N6 H6B 120.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 110.5(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.6(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 110.5(3) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 H5C 109.6 . . ?
N3 C5 H5D 109.6 . . ?
N3 C5 C6 110.4(3) . . ?
H5C C5 H5D 108.1 . . ?
C6 C5 H5C 109.6 . . ?
C6 C5 H5D 109.6 . . ?
N4 C6 C5 110.1(3) . . ?
N4 C6 H6C 109.6 . . ?
N4 C6 H6D 109.6 . . ?
C5 C6 H6C 109.6 . . ?
C5 C6 H6D 109.6 . . ?
H6C C6 H6D 108.2 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 C8 110.8(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C8 C7 112.0(3) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.9(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O3 C10 N5 123.4(3) . . ?
O3 C10 C9 119.9(3) . . ?
N5 C10 C9 116.6(3) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.5(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O2 C12 C11 103.6(2) . . ?
O2 C12 H12 109.9 . . ?
O2 C12 C13 111.8(3) . . ?
C11 C12 H12 109.9 . . ?
C11 C12 C13 111.6(3) . . ?
C13 C12 H12 109.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 110.3 . . ?
N3 C14 H14B 110.3 . . ?
N3 C14 C15 107.2(2) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
O1 C15 N6 123.0(3) . . ?
O1 C15 C14 118.7(3) . . ?
N6 C15 C14 118.4(3) . . ?
N4 C16 H16A 107.0 . . ?
N4 C16 H16B 107.0 . . ?
N4 C16 C17 121.1(3) . . ?
H16A C16 H16B 106.8 . . ?
C17 C16 H16A 107.0 . . ?
C17 C16 H16B 107.0 . . ?
O4 C17 C16 109.2(3) . . ?
O4 C17 H17 109.5 . . ?
O4 C17 C18 111.0(4) . . ?
C16 C17 H17 109.5 . . ?
C16 C17 C18 108.0(3) . . ?
C18 C17 H17 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 Co2 O6 78.04(9) . . ?
O5 Co2 O7 79.50(8) . . ?
O5 Co2 N11 77.01(9) . . ?
O5 Co2 N12 126.32(19) . . ?
O5 Co2 N13 154.4(2) . . ?
O5 Co2 N14 90.7(2) . . ?
O5 Co2 N12A 139.54(18) . . ?
O5 Co2 N13A 143.20(17) . . ?
O5 Co2 N14A 79.95(17) . . ?
O6 Co2 O7 80.68(10) . . ?
O6 Co2 N11 101.57(12) . . ?
O6 Co2 N12 70.0(2) . . ?
O6 Co2 N13 104.6(2) . . ?
O6 Co2 N14 163.2(2) . . ?
O6 Co2 N12A 74.3(2) . . ?
O6 Co2 N13A 120.7(2) . . ?
O6 Co2 N14A 157.90(17) . . ?
O7 Co2 N11 155.32(10) . . ?
O7 Co2 N12 133.0(2) . . ?
O7 Co2 N13 75.9(2) . . ?
O7 Co2 N14 85.1(2) . . ?
O7 Co2 N12A 123.41(14) . . ?
O7 Co2 N13A 73.67(15) . . ?
O7 Co2 N14A 93.36(16) . . ?
N11 Co2 N12 68.9(2) . . ?
N11 Co2 N13 126.0(2) . . ?
N11 Co2 N14 87.7(2) . . ?
N11 Co2 N12A 80.23(15) . . ?
N11 Co2 N13A 123.12(17) . . ?
N11 Co2 N14A 75.26(16) . . ?
N13 Co2 N12 77.0(3) . . ?
N14 Co2 N12 126.7(3) . . ?
N14 Co2 N13 80.3(3) . . ?
N12A Co2 N14A 125.5(2) . . ?
N13A Co2 N12A 77.1(2) . . ?
N13A Co2 N14A 77.0(2) . . ?
C41 O5 Co2 116.37(18) . . ?
Co2 O6 H6 108(4) . . ?
C46 O6 Co2 115.9(3) . . ?
C46 O6 H6 119(4) . . ?
C43 O7 Co2 117.7(2) . . ?
C49 O8 H8 109.5 . . ?
C40 N11 Co2 107.86(19) . . ?
C40 N11 C34 102.4(5) . . ?
C40 N11 C26 106.0(3) . . ?
C33 N11 Co2 119.8(4) . . ?
C33 N11 C40 125.8(5) . . ?
C33 N11 C34 94.9(7) . . ?
C34 N11 Co2 98.4(4) . . ?
C26 N11 Co2 108.6(2) . . ?
C27 N11 Co2 113.9(3) . . ?
C27 N11 C40 114.3(4) . . ?
C27 N11 C26 105.8(4) . . ?
H23A N23 H23B 120.0 . . ?
C43 N23 H23A 120.0 . . ?
C43 N23 H23B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C41 N24 H24A 120.0 . . ?
C41 N24 H24B 120.0 . . ?
N11 C40 H40A 109.5 . . ?
N11 C40 H40B 109.5 . . ?
N11 C40 C41 110.8(2) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
O5 C41 N24 122.7(3) . . ?
O5 C41 C40 119.5(3) . . ?
N24 C41 C40 117.8(2) . . ?
O7 C43 N23 123.9(3) . . ?
O7 C43 C42 118.8(8) . . ?
O7 C43 C44 118.4(6) . . ?
N23 C43 C42 116.0(8) . . ?
N23 C43 C44 117.1(6) . . ?
H45A C45 H45B 107.3 . . ?
H45C C45 H45D 108.4 . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C46 C45 H45C 110.1 . . ?
C46 C45 H45D 110.1 . . ?
C46 C45 N12A 108.2(4) . . ?
N12 C45 H45A 108.2 . . ?
N12 C45 H45B 108.2 . . ?
N12 C45 C46 116.4(5) . . ?
N12A C45 H45C 110.1 . . ?
N12A C45 H45D 110.1 . . ?
O6 C46 C45 104.3(3) . . ?
O6 C46 H46 110.3 . . ?
O6 C46 C47 111.4(4) . . ?
C45 C46 H46 110.3 . . ?
C47 C46 C45 110.0(4) . . ?
C47 C46 H46 110.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 106.7 . . ?
H48C C48 H48D 106.8 . . ?
C49 C48 H48A 107.0 . . ?
C49 C48 H48B 107.0 . . ?
C49 C48 H48C 107.1 . . ?
C49 C48 H48D 107.1 . . ?
C49 C48 N14 121.4(5) . . ?
N14 C48 H48A 107.0 . . ?
N14 C48 H48B 107.0 . . ?
N14A C48 H48C 107.1 . . ?
N14A C48 H48D 107.1 . . ?
N14A C48 C49 120.9(4) . . ?
O8 C49 C48 108.0(4) . . ?
O8 C49 H49 110.8 . . ?
O8 C49 C50 108.3(6) . . ?
C48 C49 H49 110.8 . . ?
C48 C49 C50 108.0(4) . . ?
C50 C49 H49 110.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 N12 Co2 112.0(5) . . ?
C45 N12 C32 114.7(7) . . ?
C45 N12 C39 109.3(8) . . ?
C32 N12 Co2 106.5(6) . . ?
C39 N12 Co2 104.2(6) . . ?
C39 N12 C32 109.7(8) . . ?
C29 N13 Co2 104.7(5) . . ?
C29 N13 C42 113.2(10) . . ?
C38 N13 Co2 113.3(6) . . ?
C38 N13 C29 107.0(8) . . ?
C38 N13 C42 108.8(9) . . ?
C42 N13 Co2 109.7(9) . . ?
C48 N14 Co2 108.8(5) . . ?
C35 N14 Co2 107.1(6) . . ?
C35 N14 C48 107.9(7) . . ?
C35 N14 C61 112.7(10) . . ?
C61 N14 Co2 110.1(7) . . ?
C61 N14 C48 110.1(7) . . ?
N13 C29 H29A 108.4 . . ?
N13 C29 H29B 108.4 . . ?
N13 C29 C61 115.4(9) . . ?
H29A C29 H29B 107.5 . . ?
C61 C29 H29A 108.4 . . ?
C61 C29 H29B 108.4 . . ?
N12 C32 H32A 108.8 . . ?
N12 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 N12 114.0(8) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N11 C33 C32 93.2(6) . . ?
N11 C33 H33A 113.1 . . ?
N11 C33 H33B 113.1 . . ?
C32 C33 H33A 113.1 . . ?
C32 C33 H33B 113.1 . . ?
H33A C33 H33B 110.4 . . ?
N11 C34 H34A 106.5 . . ?
N11 C34 H34B 106.5 . . ?
H34A C34 H34B 106.5 . . ?
C35 C34 N11 123.2(8) . . ?
C35 C34 H34A 106.5 . . ?
C35 C34 H34B 106.5 . . ?
N14 C35 C34 109.5(8) . . ?
N14 C35 H35A 109.8 . . ?
N14 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N13 C38 H38A 109.6 . . ?
N13 C38 H38B 109.6 . . ?
N13 C38 C39 110.5(7) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
N12 C39 C38 113.7(8) . . ?
N12 C39 H39A 108.8 . . ?
N12 C39 H39B 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
N13 C42 C43 107.5(11) . . ?
N13 C42 H42A 110.2 . . ?
N13 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
N14 C61 C29 109.1(8) . . ?
N14 C61 H61A 109.9 . . ?
N14 C61 H61B 109.9 . . ?
C29 C61 H61A 109.9 . . ?
C29 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C45 N12A Co2 109.0(3) . . ?
C25 N12A Co2 106.5(4) . . ?
C25 N12A C45 107.8(5) . . ?
C25 N12A C31 109.9(5) . . ?
C31 N12A Co2 110.1(5) . . ?
C31 N12A C45 113.3(6) . . ?
C30 N13A Co2 109.9(4) . . ?
C37 N13A Co2 110.5(5) . . ?
C37 N13A C30 109.9(7) . . ?
C44 N13A Co2 107.4(7) . . ?
C44 N13A C30 111.2(8) . . ?
C44 N13A C37 107.9(8) . . ?
C48 N14A Co2 107.5(3) . . ?
C48 N14A C28 116.2(6) . . ?
C48 N14A C36 110.2(5) . . ?
C28 N14A Co2 106.2(4) . . ?
C28 N14A C36 110.2(5) . . ?
C36 N14A Co2 105.9(5) . . ?
N12A C25 H25A 109.6 . . ?
N12A C25 H25B 109.6 . . ?
N12A C25 C26 110.5(4) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
N11 C26 H26A 109.7 . . ?
N11 C26 H26B 109.7 . . ?
C25 C26 N11 110.0(4) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N11 C27 H27A 110.6 . . ?
N11 C27 H27B 110.6 . . ?
N11 C27 C28 105.5(4) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
N14A C28 C27 112.8(6) . . ?
N14A C28 H28A 109.0 . . ?
N14A C28 H28B 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N13A C30 H30A 109.8 . . ?
N13A C30 H30B 109.8 . . ?
N13A C30 C31 109.4(6) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N12A C31 C30 110.5(6) . . ?
N12A C31 H31A 109.6 . . ?
N12A C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N14A C36 H36A 109.8 . . ?
N14A C36 H36B 109.8 . . ?
N14A C36 C37 109.3(6) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
N13A C37 C36 111.5(7) . . ?
N13A C37 H37A 109.3 . . ?
N13A C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
N13A C44 C43 111.1(8) . . ?
N13A C44 H44A 109.4 . . ?
N13A C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
Cl2 Co3 Cl1 108.52(4) . . ?
Cl2 Co3 Cl3 110.24(3) . . ?
Cl2 Co3 Cl4 109.47(4) . . ?
Cl3 Co3 Cl1 109.91(3) . . ?
Cl4 Co3 Cl1 108.82(3) . . ?
Cl4 Co3 Cl3 109.85(3) . . ?
Cl6 Co4 Cl5 107.99(3) . . ?
Cl6 Co4 Cl7 111.44(3) . . ?
Cl7 Co4 Cl5 108.29(3) . . ?
Cl8 Co4 Cl5 109.04(3) . . ?
Cl8 Co4 Cl6 110.69(3) . . ?
Cl8 Co4 Cl7 109.32(3) . . ?
H9C O9 H9D 109.4 . . ?
H10A O10 H10B 109.6 . . ?
N7 C19 C20 176.1(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 179.3(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O9 0.77(5) 1.94(5) 2.701(4) 172(5) . yes
O4 H4 Cl1 0.77(3) 2.73(3) 3.391(3) 145(5) 4_566 yes
N5 H5A Cl4 0.88 2.42 3.288(3) 169.1 2_564 yes
N5 H5B Cl5 0.88 2.44 3.314(3) 170.8 4_556 yes
N6 H6A O5 0.88 2.10 2.952(3) 161.9 . yes
N6 H6A O7 0.88 2.51 3.062(3) 121.1 . yes
N6 H6B Cl7 0.88 2.54 3.369(3) 156.5 3_656 yes
O6 H6 O10 0.76(5) 1.95(5) 2.674(4) 161(5) . yes
O8 H8 Cl5 0.84 2.41 3.248(4) 171.7 . yes
N23 H23A Cl7 0.88 2.45 3.271(3) 156.1 3_656 yes
N23 H23B Cl1 0.88 2.40 3.253(3) 163.0 . yes
N24 H24A O1 0.88 2.11 2.969(3) 164.3 . yes
N24 H24A O3 0.88 2.46 3.010(3) 120.9 . yes
N24 H24B Cl4 0.88 2.56 3.394(3) 158.2 2_564 yes
O10 H10A N7 0.85 2.14 2.958(6) 162.9 . yes

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 O1 C15 N6 174.9(2) . . . . ?
Co1 O1 C15 C14 -4.8(4) . . . . ?
Co1 O2 C12 C11 -51.7(3) . . . . ?
Co1 O2 C12 C13 -172.0(2) . . . . ?
Co1 O3 C10 N5 -168.4(3) . . . . ?
Co1 O3 C10 C9 14.3(4) . . . . ?
Co1 N1 C1 C2 -34.5(3) . . . . ?
Co1 N1 C8 C7 -45.5(3) . . . . ?
Co1 N1 C9 C10 26.4(3) . . . . ?
Co1 N2 C2 C1 -45.3(3) . . . . ?
Co1 N2 C3 C4 -34.0(3) . . . . ?
Co1 N2 C11 C12 -33.6(3) . . . . ?
Co1 N3 C4 C3 -43.6(3) . . . . ?
Co1 N3 C5 C6 -37.8(3) . . . . ?
Co1 N3 C14 C15 -40.6(3) . . . . ?
Co1 N4 C6 C5 -47.1(3) . . . . ?
Co1 N4 C7 C8 -34.8(3) . . . . ?
Co1 N4 C16 C17 159.9(3) . . . . ?
N1 C1 C2 N2 55.2(4) . . . . ?
N1 C9 C10 O3 -28.6(5) . . . . ?
N1 C9 C10 N5 154.0(3) . . . . ?
N2 C3 C4 N3 52.2(4) . . . . ?
N2 C11 C12 O2 53.9(3) . . . . ?
N2 C11 C12 C13 174.3(3) . . . . ?
N3 C5 C6 N4 59.3(4) . . . . ?
N3 C14 C15 O1 32.3(4) . . . . ?
N3 C14 C15 N6 -147.5(3) . . . . ?
N4 C7 C8 N1 56.2(4) . . . . ?
N4 C16 C17 O4 55.2(4) . . . . ?
N4 C16 C17 C18 176.1(4) . . . . ?
C1 N1 C8 C7 -165.6(3) . . . . ?
C1 N1 C9 C10 148.9(3) . . . . ?
C2 N2 C3 C4 82.8(3) . . . . ?
C2 N2 C11 C12 -150.8(3) . . . . ?
C3 N2 C2 C1 -165.1(3) . . . . ?
C3 N2 C11 C12 88.6(3) . . . . ?
C4 N3 C5 C6 84.6(3) . . . . ?
C4 N3 C14 C15 -161.2(3) . . . . ?
C5 N3 C4 C3 -165.3(3) . . . . ?
C5 N3 C14 C15 77.0(3) . . . . ?
C6 N4 C7 C8 80.0(3) . . . . ?
C6 N4 C16 C17 43.2(4) . . . . ?
C7 N4 C6 C5 -162.9(3) . . . . ?
C7 N4 C16 C17 -82.4(4) . . . . ?
C8 N1 C1 C2 82.9(3) . . . . ?
C8 N1 C9 C10 -90.4(3) . . . . ?
C9 N1 C1 C2 -155.6(3) . . . . ?
C9 N1 C8 C7 72.6(3) . . . . ?
C11 N2 C2 C1 74.8(3) . . . . ?
C11 N2 C3 C4 -156.0(3) . . . . ?
C14 N3 C4 C3 74.7(3) . . . . ?
C14 N3 C5 C6 -153.8(3) . . . . ?
C16 N4 C6 C5 70.6(3) . . . . ?
C16 N4 C7 C8 -152.5(3) . . . . ?
Co2 O5 C41 N24 -175.5(2) . . . . ?
Co2 O5 C41 C40 5.6(3) . . . . ?
Co2 O6 C46 C45 -52.5(5) . . . . ?
Co2 O6 C46 C47 -171.1(3) . . . . ?
Co2 O7 C43 N23 172.6(4) . . . . ?
Co2 O7 C43 C42 -20.7(8) . . . . ?
Co2 O7 C43 C44 2.1(8) . . . . ?
Co2 N11 C40 C41 31.0(3) . . . . ?
Co2 N11 C33 C32 62.8(7) . . . . ?
Co2 N11 C34 C35 31.4(11) . . . . ?
Co2 N11 C26 C25 -36.6(5) . . . . ?
Co2 N11 C27 C28 -48.3(6) . . . . ?
Co2 N12 C32 C33 37.5(9) . . . . ?
Co2 N12 C39 C38 47.2(10) . . . . ?
Co2 N13 C29 C61 42.0(10) . . . . ?
Co2 N13 C38 C39 26.2(11) . . . . ?
Co2 N13 C42 C43 -31.1(13) . . . . ?
Co2 N14 C35 C34 31.4(10) . . . . ?
Co2 N14 C61 C29 33.0(12) . . . . ?
Co2 N12A C25 C26 -44.7(6) . . . . ?
Co2 N12A C31 C30 -36.6(7) . . . . ?
Co2 N13A C30 C31 -43.6(7) . . . . ?
Co2 N13A C37 C36 -36.7(9) . . . . ?
Co2 N13A C44 C43 -36.0(11) . . . . ?
Co2 N14A C28 C27 -37.2(6) . . . . ?
Co2 N14A C36 C37 -46.8(7) . . . . ?
O7 C43 C42 N13 35.6(14) . . . . ?
O7 C43 C44 N13A 24.6(13) . . . . ?
N11 C40 C41 O5 -26.1(4) . . . . ?
N11 C40 C41 N24 155.0(3) . . . . ?
N11 C34 C35 N14 -46.6(14) . . . . ?
N11 C27 C28 N14A 57.4(7) . . . . ?
N23 C43 C42 N13 -156.7(9) . . . . ?
N23 C43 C44 N13A -146.5(8) . . . . ?
C40 N11 C33 C32 -85.4(7) . . . . ?
C40 N11 C34 C35 141.9(10) . . . . ?
C40 N11 C26 C25 -152.3(4) . . . . ?
C40 N11 C27 C28 76.3(5) . . . . ?
C45 N12 C32 C33 161.9(7) . . . . ?
C45 N12 C39 C38 -72.6(10) . . . . ?
C45 N12A C25 C26 72.1(6) . . . . ?
C45 N12A C31 C30 -159.0(5) . . . . ?
C46 C45 N12 Co2 -5.1(7) . . . . ?
C46 C45 N12 C32 -126.6(7) . . . . ?
C46 C45 N12 C39 109.8(7) . . . . ?
C46 C45 N12A Co2 -36.6(4) . . . . ?
C46 C45 N12A C25 -151.8(4) . . . . ?
C46 C45 N12A C31 86.4(6) . . . . ?
C48 N14 C35 C34 -85.6(10) . . . . ?
C48 N14 C61 C29 153.0(9) . . . . ?
C48 N14A C28 C27 -156.6(5) . . . . ?
C48 N14A C36 C37 69.2(8) . . . . ?
C49 C48 N14 Co2 178.9(4) . . . . ?
C49 C48 N14 C35 -65.3(8) . . . . ?
C49 C48 N14 C61 58.1(10) . . . . ?
C49 C48 N14A Co2 169.3(4) . . . . ?
C49 C48 N14A C28 -71.9(7) . . . . ?
C49 C48 N14A C36 54.4(8) . . . . ?
N12 C45 C46 O6 34.6(7) . . . . ?
N12 C45 C46 C47 154.1(5) . . . . ?
N12 C32 C33 N11 -60.9(9) . . . . ?
N13 C29 C61 N14 -52.8(14) . . . . ?
N13 C38 C39 N12 -51.6(13) . . . . ?
N14 C48 C49 O8 82.1(8) . . . . ?
N14 C48 C49 C50 -161.0(5) . . . . ?
C29 N13 C38 C39 -88.7(11) . . . . ?
C29 N13 C42 C43 85.5(13) . . . . ?
C32 N12 C39 C38 160.9(9) . . . . ?
C33 N11 C40 C41 -177.7(5) . . . . ?
C33 N11 C34 C35 -89.8(11) . . . . ?
C34 N11 C40 C41 -72.2(5) . . . . ?
C34 N11 C33 C32 165.5(6) . . . . ?
C35 N14 C61 C29 -86.5(13) . . . . ?
C38 N13 C29 C61 162.6(9) . . . . ?
C38 N13 C42 C43 -155.6(10) . . . . ?
C39 N12 C32 C33 -74.7(10) . . . . ?
C42 N13 C29 C61 -77.5(13) . . . . ?
C42 N13 C38 C39 148.6(12) . . . . ?
C61 N14 C35 C34 152.6(10) . . . . ?
N12A C45 C46 O6 56.3(5) . . . . ?
N12A C45 C46 C47 175.8(4) . . . . ?
N12A C25 C26 N11 56.1(7) . . . . ?
N13A C30 C31 N12A 54.3(8) . . . . ?
N14A C48 C49 O8 55.4(8) . . . . ?
N14A C48 C49 C50 172.2(5) . . . . ?
N14A C36 C37 N13A 58.1(10) . . . . ?
C25 N12A C31 C30 80.4(7) . . . . ?
C26 N11 C40 C41 147.2(3) . . . . ?
C26 N11 C27 C28 -167.6(5) . . . . ?
C27 N11 C40 C41 -96.8(4) . . . . ?
C27 N11 C26 C25 86.0(5) . . . . ?
C28 N14A C36 C37 -161.3(7) . . . . ?
C30 N13A C37 C36 84.7(8) . . . . ?
C30 N13A C44 C43 -156.3(8) . . . . ?
C31 N12A C25 C26 -164.0(6) . . . . ?
C36 N14A C28 C27 77.1(7) . . . . ?
C37 N13A C30 C31 -165.4(6) . . . . ?
C37 N13A C44 C43 83.1(11) . . . . ?
C44 N13A C30 C31 75.2(9) . . . . ?
C44 N13A C37 C36 -153.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
