# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2025270'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Cl2 Co N5'
_chemical_formula_sum            'C35 H45 Cl2 Co N5'
_chemical_formula_weight         665.59
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8019(2)
_cell_length_b                   14.2971(3)
_cell_length_c                   15.0944(4)
_cell_angle_alpha                114.993(2)
_cell_angle_beta                 97.681(2)
_cell_angle_gamma                101.592(2)
_cell_volume                     1634.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37937
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27877
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.716
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5816
_reflns_number_total             6133
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011  (Burla et al.,  2007)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.046
_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)+(0.0598P)²+0.7230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_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
2. Shared sites
{C28, C28A}
3. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
4. Rigid body (RIGU) restrains
 C28, C29, C30, C31, C32, C33, C34, C35, C28A, C29A, C30A, C31A, C32A, C33A,
 C34A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C28, C29, C30, C31, C32, C33, C34, C35}
6. Others
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=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(H35C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,
 H32D), C33A(H33C,H33D), C34A(H34C,H34D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
7.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.14698(3) 0.50503(2) 0.24415(2) 0.02071(10) Uani 1 1 d . . . . .
Cl1 Cl 1.25887(5) 0.37465(4) 0.15398(3) 0.02682(11) Uani 1 1 d . . . . .
Cl2 Cl 1.32672(5) 0.66570(4) 0.36538(3) 0.02601(11) Uani 1 1 d . . . . .
N1 N 1.11157(19) 0.56755(13) 0.13897(12) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.99753(19) 0.67618(13) 0.09924(12) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.92092(18) 0.53030(12) 0.24421(11) 0.0216(3) Uani 1 1 d . . . . .
N4 N 1.05305(19) 0.43587(13) 0.33206(12) 0.0232(3) Uani 1 1 d . . . . .
N5 N 0.84771(19) 0.38400(13) 0.38987(11) 0.0221(3) Uani 1 1 d . . . . .
C1 C 1.1997(2) 0.60275(15) 0.08405(14) 0.0233(4) Uani 1 1 d . . . . .
C2 C 1.3377(2) 0.58100(16) 0.05515(14) 0.0263(4) Uani 1 1 d . . . . .
H2 H 1.385993 0.535113 0.072134 0.032 Uiso 1 1 calc R U . . .
C3 C 1.4010(3) 0.62916(17) 0.00066(15) 0.0292(4) Uani 1 1 d . . . . .
H3 H 1.496289 0.617294 -0.019097 0.035 Uiso 1 1 calc R U . . .
C4 C 1.3278(3) 0.69523(17) -0.02617(15) 0.0310(4) Uani 1 1 d . . . . .
H4 H 1.374267 0.726078 -0.064476 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1907(3) 0.71682(16) 0.00120(15) 0.0292(4) Uani 1 1 d . . . . .
H5 H 1.140919 0.760959 -0.017781 0.035 Uiso 1 1 calc R U . . .
C6 C 1.1290(2) 0.67036(15) 0.05825(14) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.9939(2) 0.61323(15) 0.14694(14) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.8752(2) 0.58744(15) 0.19972(14) 0.0223(4) Uani 1 1 d . . . . .
C9 C 0.7303(2) 0.61176(16) 0.20314(15) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.700827 0.654924 0.174110 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6301(2) 0.57153(16) 0.24987(15) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.530276 0.586920 0.253070 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6747(2) 0.50890(16) 0.29201(14) 0.0255(4) Uani 1 1 d . . . . .
H11 H 0.604412 0.478716 0.321835 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8238(2) 0.49092(15) 0.28998(14) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.9032(2) 0.43484(15) 0.33655(14) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.9720(2) 0.35062(15) 0.42160(14) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.9813(2) 0.29503(16) 0.47834(14) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.893379 0.272202 0.501954 0.031 Uiso 1 1 calc R U . . .
C16 C 1.1263(3) 0.27539(17) 0.49789(15) 0.0293(4) Uani 1 1 d . . . . .
H16 H 1.138164 0.237391 0.535784 0.035 Uiso 1 1 calc R U . . .
C17 C 1.2570(3) 0.30974(17) 0.46360(15) 0.0299(4) Uani 1 1 d . . . . .
H17 H 1.355134 0.295678 0.479961 0.036 Uiso 1 1 calc R U . . .
C18 C 1.2454(2) 0.36365(16) 0.40647(15) 0.0266(4) Uani 1 1 d . . . . .
H18 H 1.333052 0.385985 0.382468 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0995(2) 0.38381(15) 0.38559(14) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.6901(2) 0.35719(16) 0.41034(15) 0.0248(4) Uani 1 1 d . . . . .
H20A H 0.630526 0.406842 0.404178 0.030 Uiso 1 1 calc R U . . .
H20B H 0.705111 0.367496 0.480380 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5926(2) 0.24163(16) 0.33790(15) 0.0280(4) Uani 1 1 d . . . . .
H21A H 0.498815 0.222720 0.363123 0.034 Uiso 1 1 calc R U . . .
H21B H 0.658822 0.193251 0.337823 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5338(2) 0.22099(17) 0.22996(15) 0.0291(4) Uani 1 1 d . . . . .
H22A H 0.627172 0.231061 0.201513 0.035 Uiso 1 1 calc R U . . .
H22B H 0.477914 0.274727 0.230422 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4206(3) 0.10817(17) 0.16216(16) 0.0316(4) Uani 1 1 d . . . . .
H23A H 0.479153 0.054440 0.156808 0.038 Uiso 1 1 calc R U . . .
H23B H 0.331795 0.095721 0.193490 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3518(3) 0.09165(16) 0.05734(16) 0.0305(4) Uani 1 1 d . . . . .
H24A H 0.440901 0.101489 0.025435 0.037 Uiso 1 1 calc R U . . .
H24B H 0.298087 0.147850 0.063364 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2330(2) -0.01818(16) -0.01121(16) 0.0299(4) Uani 1 1 d . . . . .
H25A H 0.288731 -0.074332 -0.022182 0.036 Uiso 1 1 calc R U . . .
H25B H 0.148128 -0.030710 0.022795 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1562(3) -0.02937(18) -0.11265(16) 0.0350(5) Uani 1 1 d . . . . .
H26A H 0.099162 0.026161 -0.101433 0.042 Uiso 1 1 calc R U . . .
H26B H 0.241535 -0.015148 -0.145746 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0394(3) -0.13898(19) -0.18312(18) 0.0410(5) Uani 1 1 d . . . . .
H27A H -0.005133 -0.140282 -0.246838 0.062 Uiso 1 1 calc R U . . .
H27B H -0.047331 -0.153077 -0.151909 0.062 Uiso 1 1 calc R U . . .
H27C H 0.095267 -0.194482 -0.196191 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9156(3) 0.75973(17) 0.11195(15) 0.0280(4) Uani 0.378(2) 1 d D . P A 1
H28A H 0.810781 0.740131 0.126480 0.034 Uiso 0.378(2) 1 calc R U P A 1
H28B H 0.897747 0.768207 0.049925 0.034 Uiso 0.378(2) 1 calc R U P A 1
C29 C 1.0295(7) 0.8679(4) 0.2038(4) 0.0266(6) Uani 0.378(2) 1 d D . P A 1
H29A H 1.130263 0.888331 0.185332 0.032 Uiso 0.378(2) 1 calc R U P A 1
H29B H 0.977446 0.925891 0.215666 0.032 Uiso 0.378(2) 1 calc R U P A 1
C30 C 1.0698(7) 0.8604(4) 0.3009(4) 0.0316(6) Uani 0.378(2) 1 d D . P A 1
H30A H 1.132139 0.807877 0.291248 0.038 Uiso 0.378(2) 1 calc R U P A 1
H30B H 0.969046 0.832512 0.315649 0.038 Uiso 0.378(2) 1 calc R U P A 1
C31 C 1.1659(8) 0.9683(5) 0.3923(4) 0.0330(7) Uani 0.378(2) 1 d D . P A 1
H31A H 1.261411 1.000235 0.375452 0.040 Uiso 0.378(2) 1 calc R U P A 1
H31B H 1.099248 1.018621 0.407172 0.040 Uiso 0.378(2) 1 calc R U P A 1
C32 C 1.2187(8) 0.9551(5) 0.4852(5) 0.0322(7) Uani 0.378(2) 1 d D . P A 1
H32A H 1.282729 0.903168 0.468784 0.039 Uiso 0.378(2) 1 calc R U P A 1
H32B H 1.122250 0.923299 0.501305 0.039 Uiso 0.378(2) 1 calc R U P A 1
C33 C 1.3166(13) 1.0579(7) 0.5788(5) 0.0337(9) Uani 0.378(2) 1 d D . P A 1
H33A H 1.406464 1.094498 0.561024 0.040 Uiso 0.378(2) 1 calc R U P A 1
H33B H 1.248430 1.106561 0.600655 0.040 Uiso 0.378(2) 1 calc R U P A 1
C34 C 1.3839(10) 1.0401(7) 0.6665(6) 0.0394(9) Uani 0.378(2) 1 d D . P A 1
H34A H 1.294619 1.001446 0.683082 0.047 Uiso 0.378(2) 1 calc R U P A 1
H34B H 1.455466 0.993741 0.645732 0.047 Uiso 0.378(2) 1 calc R U P A 1
C35 C 1.4764(15) 1.1441(9) 0.7602(7) 0.0536(13) Uani 0.378(2) 1 d D . P A 1
H35A H 1.567496 1.181496 0.745183 0.080 Uiso 0.378(2) 1 calc R U P A 1
H35B H 1.515293 1.127638 0.814388 0.080 Uiso 0.378(2) 1 calc R U P A 1
H35C H 1.406038 1.190215 0.781678 0.080 Uiso 0.378(2) 1 calc R U P A 1
C28A C 0.9156(3) 0.75973(17) 0.11195(15) 0.0280(4) Uani 0.622(2) 1 d D . P A 2
H28C H 0.798517 0.725702 0.090831 0.034 Uiso 0.622(2) 1 calc R U P A 2
H28D H 0.943299 0.791277 0.067063 0.034 Uiso 0.622(2) 1 calc R U P A 2
C29A C 0.9593(4) 0.8492(3) 0.2194(2) 0.0266(6) Uani 0.622(2) 1 d D . P A 2
H29C H 0.941397 0.817890 0.265791 0.032 Uiso 0.622(2) 1 calc R U P A 2
H29D H 0.889926 0.897125 0.225585 0.032 Uiso 0.622(2) 1 calc R U P A 2
C30A C 1.1335(4) 0.9140(3) 0.2486(2) 0.0316(6) Uani 0.622(2) 1 d D . P A 2
H30C H 1.148879 0.946902 0.203271 0.038 Uiso 0.622(2) 1 calc R U P A 2
H30D H 1.201014 0.864395 0.238098 0.038 Uiso 0.622(2) 1 calc R U P A 2
C31A C 1.1905(4) 1.0033(3) 0.3584(3) 0.0330(7) Uani 0.622(2) 1 d D . P A 2
H31C H 1.291897 1.054267 0.365968 0.040 Uiso 0.622(2) 1 calc R U P A 2
H31D H 1.110135 1.043658 0.372965 0.040 Uiso 0.622(2) 1 calc R U P A 2
C32A C 1.2175(5) 0.9619(3) 0.4361(3) 0.0322(7) Uani 0.622(2) 1 d D . P A 2
H32C H 1.113586 0.918824 0.435199 0.039 Uiso 0.622(2) 1 calc R U P A 2
H32D H 1.287552 0.914155 0.417048 0.039 Uiso 0.622(2) 1 calc R U P A 2
C33A C 1.2941(7) 1.0538(4) 0.5429(3) 0.0337(9) Uani 0.622(2) 1 d D . P A 2
H33C H 1.390923 1.101678 0.541371 0.040 Uiso 0.622(2) 1 calc R U P A 2
H33D H 1.218139 1.096562 0.564142 0.040 Uiso 0.622(2) 1 calc R U P A 2
C34A C 1.3406(6) 1.0173(4) 0.6210(3) 0.0394(9) Uani 0.622(2) 1 d D . P A 2
H34C H 1.412215 0.971333 0.598266 0.047 Uiso 0.622(2) 1 calc R U P A 2
H34D H 1.243075 0.972888 0.625651 0.047 Uiso 0.622(2) 1 calc R U P A 2
C35A C 1.4245(9) 1.1104(5) 0.7251(4) 0.0536(13) Uani 0.622(2) 1 d D . P A 2
H35D H 1.517725 1.157185 0.720459 0.080 Uiso 0.622(2) 1 calc R U P A 2
H35E H 1.459443 1.082098 0.770693 0.080 Uiso 0.622(2) 1 calc R U P A 2
H35F H 1.350317 1.151878 0.751257 0.080 Uiso 0.622(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2911(5) . ?
Co1 Cl2 2.3112(5) . ?
Co1 N1 2.1438(16) . ?
Co1 N3 2.0926(16) . ?
Co1 N4 2.1201(16) . ?
N1 C1 1.382(2) . ?
N1 C7 1.324(2) . ?
N2 C6 1.384(3) . ?
N2 C7 1.368(2) . ?
N2 C28 1.474(2) . ?
N2 C28A 1.474(2) . ?
N3 C8 1.343(2) . ?
N3 C12 1.348(2) . ?
N4 C13 1.327(2) . ?
N4 C19 1.384(2) . ?
N5 C13 1.368(2) . ?
N5 C14 1.385(2) . ?
N5 C20 1.472(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C7 C8 1.476(3) . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 C13 1.482(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.585(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.517(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.516(4) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.519(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.536(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.534(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.530(5) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.519(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.521(6) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
Cl1 Co1 Cl2 115.35(2) . . ?
N1 Co1 Cl1 98.07(5) . . ?
N1 Co1 Cl2 92.59(5) . . ?
N3 Co1 Cl1 138.75(5) . . ?
N3 Co1 Cl2 105.67(5) . . ?
N3 Co1 N1 75.25(6) . . ?
N3 Co1 N4 75.59(6) . . ?
N4 Co1 Cl1 98.76(5) . . ?
N4 Co1 Cl2 102.46(5) . . ?
N4 Co1 N1 149.86(6) . . ?
C1 N1 Co1 137.86(13) . . ?
C7 N1 Co1 113.26(12) . . ?
C7 N1 C1 105.72(16) . . ?
C6 N2 C28 123.05(16) . . ?
C6 N2 C28A 123.05(16) . . ?
C7 N2 C6 106.01(15) . . ?
C7 N2 C28 128.57(16) . . ?
C7 N2 C28A 128.57(16) . . ?
C8 N3 Co1 119.28(12) . . ?
C8 N3 C12 120.67(16) . . ?
C12 N3 Co1 120.05(13) . . ?
C13 N4 Co1 115.44(13) . . ?
C13 N4 C19 105.92(16) . . ?
C19 N4 Co1 138.54(13) . . ?
C13 N5 C14 106.38(15) . . ?
C13 N5 C20 132.44(16) . . ?
C14 N5 C20 121.07(15) . . ?
N1 C1 C2 129.98(18) . . ?
N1 C1 C6 109.00(17) . . ?
C2 C1 C6 121.02(18) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.00(19) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.49(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.17(19) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.32(19) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 106.36(16) . . ?
N2 C6 C5 131.66(18) . . ?
C5 C6 C1 121.97(18) . . ?
N1 C7 N2 112.90(17) . . ?
N1 C7 C8 118.20(16) . . ?
N2 C7 C8 128.84(17) . . ?
N3 C8 C7 110.84(16) . . ?
N3 C8 C9 121.28(17) . . ?
C9 C8 C7 127.83(17) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.30(18) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.24(18) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.91(18) . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 120.50(18) . . ?
N3 C12 C13 110.47(16) . . ?
C11 C12 C13 128.98(17) . . ?
N4 C13 N5 112.25(16) . . ?
N4 C13 C12 118.14(16) . . ?
N5 C13 C12 129.53(17) . . ?
N5 C14 C15 130.78(18) . . ?
N5 C14 C19 106.41(16) . . ?
C19 C14 C15 122.81(18) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 C14 115.77(18) . . ?
C16 C15 H15 122.1 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.24(19) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.30(19) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.4 . . ?
C17 C18 C19 117.26(19) . . ?
C19 C18 H18 121.4 . . ?
N4 C19 C14 109.03(17) . . ?
N4 C19 C18 130.36(18) . . ?
C14 C19 C18 120.61(18) . . ?
N5 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
N5 C20 C21 111.79(16) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.33(16) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.97(17) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.52(17) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C23 C24 C25 114.16(17) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 113.06(17) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.04(19) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 110.5 . . ?
N2 C28 H28B 110.5 . . ?
N2 C28 C29 106.3(3) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.0(4) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C29 C30 C31 113.8(5) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.0(5) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C31 C32 C33 115.5(5) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.1(6) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 113.2(7) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C28A H28C 108.9 . . ?
N2 C28A H28D 108.9 . . ?
N2 C28A C29A 113.17(19) . . ?
H28C C28A H28D 107.8 . . ?
C29A C28A H28C 108.9 . . ?
C29A C28A H28D 108.9 . . ?
C28A C29A H29C 109.6 . . ?
C28A C29A H29D 109.6 . . ?
C28A C29A C30A 110.2(3) . . ?
H29C C29A H29D 108.1 . . ?
C30A C29A H29C 109.6 . . ?
C30A C29A H29D 109.6 . . ?
C29A C30A H30C 108.8 . . ?
C29A C30A H30D 108.8 . . ?
C29A C30A C31A 113.8(3) . . ?
H30C C30A H30D 107.7 . . ?
C31A C30A H30C 108.8 . . ?
C31A C30A H30D 108.8 . . ?
C30A C31A H31C 108.8 . . ?
C30A C31A H31D 108.8 . . ?
H31C C31A H31D 107.7 . . ?
C32A C31A C30A 113.9(3) . . ?
C32A C31A H31C 108.8 . . ?
C32A C31A H31D 108.8 . . ?
C31A C32A H32C 109.2 . . ?
C31A C32A H32D 109.2 . . ?
H32C C32A H32D 107.9 . . ?
C33A C32A C31A 112.2(3) . . ?
C33A C32A H32C 109.2 . . ?
C33A C32A H32D 109.2 . . ?
C32A C33A H33C 108.7 . . ?
C32A C33A H33D 108.7 . . ?
H33C C33A H33D 107.6 . . ?
C34A C33A C32A 114.4(4) . . ?
C34A C33A H33C 108.7 . . ?
C34A C33A H33D 108.7 . . ?
C33A C34A H34C 108.9 . . ?
C33A C34A H34D 108.9 . . ?
C33A C34A C35A 113.2(4) . . ?
H34C C34A H34D 107.8 . . ?
C35A C34A H34C 108.9 . . ?
C35A C34A H34D 108.9 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 21.5(3) . . . . ?
Co1 N1 C1 C6 -158.04(15) . . . . ?
Co1 N1 C7 N2 164.35(12) . . . . ?
Co1 N1 C7 C8 -18.4(2) . . . . ?
Co1 N3 C8 C7 6.3(2) . . . . ?
Co1 N3 C8 C9 -176.09(14) . . . . ?
Co1 N3 C12 C11 178.84(14) . . . . ?
Co1 N3 C12 C13 1.1(2) . . . . ?
Co1 N4 C13 N5 176.71(12) . . . . ?
Co1 N4 C13 C12 -6.2(2) . . . . ?
Co1 N4 C19 C14 -175.53(14) . . . . ?
Co1 N4 C19 C18 5.1(3) . . . . ?
N1 C1 C2 C3 -179.32(19) . . . . ?
N1 C1 C6 N2 0.5(2) . . . . ?
N1 C1 C6 C5 -179.00(17) . . . . ?
N1 C7 C8 N3 8.5(2) . . . . ?
N1 C7 C8 C9 -168.91(19) . . . . ?
N2 C7 C8 N3 -174.72(18) . . . . ?
N2 C7 C8 C9 7.9(3) . . . . ?
N2 C28 C29 C30 -57.3(5) . . . . ?
N2 C28A C29A C30A 67.3(3) . . . . ?
N3 C8 C9 C10 -2.8(3) . . . . ?
N3 C12 C13 N4 3.4(2) . . . . ?
N3 C12 C13 N5 179.91(17) . . . . ?
N5 C14 C15 C16 -179.22(19) . . . . ?
N5 C14 C19 N4 -0.5(2) . . . . ?
N5 C14 C19 C18 178.95(17) . . . . ?
N5 C20 C21 C22 -70.2(2) . . . . ?
C1 N1 C7 N2 0.7(2) . . . . ?
C1 N1 C7 C8 178.02(16) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C1 C6 N2 -179.12(17) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 178.8(2) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C6 N2 C7 N1 -0.4(2) . . . . ?
C6 N2 C7 C8 -177.35(18) . . . . ?
C6 N2 C28 C29 -73.9(3) . . . . ?
C6 N2 C28A C29A -101.9(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 N1 C1 C2 178.8(2) . . . . ?
C7 N1 C1 C6 -0.8(2) . . . . ?
C7 N2 C6 C1 -0.1(2) . . . . ?
C7 N2 C6 C5 179.4(2) . . . . ?
C7 N2 C28 C29 86.1(3) . . . . ?
C7 N2 C28A C29A 58.1(3) . . . . ?
C7 C8 C9 C10 174.32(19) . . . . ?
C8 N3 C12 C11 -0.1(3) . . . . ?
C8 N3 C12 C13 -177.78(16) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 2.5(3) . . . . ?
C10 C11 C12 N3 -2.6(3) . . . . ?
C10 C11 C12 C13 174.66(18) . . . . ?
C11 C12 C13 N4 -174.05(19) . . . . ?
C11 C12 C13 N5 2.5(3) . . . . ?
C12 N3 C8 C7 -174.76(16) . . . . ?
C12 N3 C8 C9 2.8(3) . . . . ?
C13 N4 C19 C14 0.5(2) . . . . ?
C13 N4 C19 C18 -178.8(2) . . . . ?
C13 N5 C14 C15 -179.9(2) . . . . ?
C13 N5 C14 C19 0.2(2) . . . . ?
C13 N5 C20 C21 97.2(2) . . . . ?
C14 N5 C13 N4 0.1(2) . . . . ?
C14 N5 C13 C12 -176.54(18) . . . . ?
C14 N5 C20 C21 -78.3(2) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 N4 179.68(17) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C18 C19 N4 179.40(19) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?
C19 N4 C13 N5 -0.4(2) . . . . ?
C19 N4 C13 C12 176.68(16) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
C20 N5 C13 N4 -175.88(18) . . . . ?
C20 N5 C13 C12 7.5(3) . . . . ?
C20 N5 C14 C15 -3.4(3) . . . . ?
C20 N5 C14 C19 176.77(16) . . . . ?
C20 C21 C22 C23 -173.32(17) . . . . ?
C21 C22 C23 C24 175.15(18) . . . . ?
C22 C23 C24 C25 -177.54(18) . . . . ?
C23 C24 C25 C26 175.40(19) . . . . ?
C24 C25 C26 C27 178.92(19) . . . . ?
C28 N2 C6 C1 163.75(17) . . . . ?
C28 N2 C6 C5 -16.8(3) . . . . ?
C28 N2 C7 N1 -163.05(18) . . . . ?
C28 N2 C7 C8 20.0(3) . . . . ?
C28 C29 C30 C31 -174.1(4) . . . . ?
C29 C30 C31 C32 -173.9(5) . . . . ?
C30 C31 C32 C33 179.2(7) . . . . ?
C31 C32 C33 C34 -173.2(7) . . . . ?
C32 C33 C34 C35 -178.0(9) . . . . ?
C28A N2 C6 C1 163.75(17) . . . . ?
C28A N2 C6 C5 -16.8(3) . . . . ?
C28A N2 C7 N1 -163.05(18) . . . . ?
C28A N2 C7 C8 20.0(3) . . . . ?
C28A C29A C30A C31A -177.3(3) . . . . ?
C29A C30A C31A C32A 74.7(4) . . . . ?
C30A C31A C32A C33A 172.8(4) . . . . ?
C31A C32A C33A C34A -173.5(4) . . . . ?
C32A C33A C34A C35A 176.9(5) . . . . ?

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

data_2-200k
_database_code_depnum_ccdc_archive 'CCDC 2025272'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Br2 Co N5'
_chemical_formula_sum            'C35 H45 Br2 Co N5'
_chemical_formula_weight         754.51
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.01940(10)
_cell_length_b                   14.54330(10)
_cell_length_c                   15.05950(10)
_cell_angle_alpha                113.1300(10)
_cell_angle_beta                 99.6580(10)
_cell_angle_gamma                102.8240(10)
_cell_volume                     1698.17(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39588
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.9850
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.953
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60483
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.126
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6751
_reflns_number_total             6859
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6859
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.045
_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)+(0.0415P)²+0.6820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0723
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21A \\sim C20-C21B \\sim C30-C31A \\sim C30-C31B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37A) = Uanis(C37B)
4. Rigid body (RIGU) restrains
 C21A, C22A, C23A, C24A, C25A, C26A, C27A, C21B, C22B, C23B, C24B, C25B, C26B,
 C27B, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C31B, C32B, C33B, C34B, C35B,
 C36B, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21B, C22B, C23B, C24B, C25B, C26B, C27B} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C21A, C22A, C23A, C24A, C25A, C26A, C27A}
{C31B, C32B, C33B, C34B, C35B, C36B, C37B} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C31A, C32A, C33A, C34A, C35A, C36A, C37A}
6. Others
 Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=
 Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=
 Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,
 H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C21B(H21C,H21D),
 C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,
 H26D), C30(H30A,H30B), C30(H30C,H30D), C31A(H31A,H31B), C32A(H32A,H32B),
 C33A(H33A,H33B), C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,H36B), C31B(H31C,
 H31D), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D),
 C36B(H36C,H36D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
7.c Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C37A(H37A,H37B,H37C), C37B(H37D,
 H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_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 1.14560(3) 0.50861(2) 0.24116(2) 0.03000(8) Uani 1 1 d . . . . .
Br1 Br 1.34233(2) 0.67436(2) 0.37212(2) 0.04185(7) Uani 1 1 d . . . . .
Br2 Br 1.26399(2) 0.37627(2) 0.15485(2) 0.04134(7) Uani 1 1 d . . . . .
N4 N 1.11201(17) 0.57008(12) 0.13490(11) 0.0325(3) Uani 1 1 d . . . . .
N2 N 1.01618(19) 0.68352(12) 0.09694(12) 0.0369(3) Uani 1 1 d . . . . .
N3 N 0.92943(16) 0.54152(11) 0.24312(11) 0.0314(3) Uani 1 1 d . . . . .
N5 N 0.84647(17) 0.39438(12) 0.38604(12) 0.0346(3) Uani 1 1 d . . . . .
N1 N 1.04535(17) 0.43747(12) 0.32467(12) 0.0351(3) Uani 1 1 d . . . . .
C1 C 1.2005(2) 0.60305(14) 0.08023(13) 0.0336(4) Uani 1 1 d . . . . .
C2 C 1.3303(2) 0.57686(16) 0.05037(15) 0.0410(4) Uani 1 1 d . . . . .
H2 H 1.371777 0.529280 0.067092 0.049 Uiso 1 1 calc R U . . .
C3 C 1.3952(3) 0.62314(18) -0.00435(16) 0.0483(5) Uani 1 1 d . . . . .
H3 H 1.484761 0.608184 -0.024692 0.058 Uiso 1 1 calc R U . . .
C4 C 1.3321(3) 0.69181(18) -0.03074(17) 0.0537(6) Uani 1 1 d . . . . .
H4 H 1.379300 0.721281 -0.069426 0.064 Uiso 1 1 calc R U . . .
C5 C 1.2041(3) 0.71779(17) -0.00229(17) 0.0495(5) Uani 1 1 d . . . . .
H5 H 1.161044 0.763783 -0.020902 0.059 Uiso 1 1 calc R U . . .
C6 C 1.1409(2) 0.67322(14) 0.05512(14) 0.0376(4) Uani 1 1 d . . . . .
C7 C 1.0046(2) 0.62005(13) 0.14350(14) 0.0324(3) Uani 1 1 d . . . . .
C8 C 0.8892(2) 0.59802(13) 0.19671(14) 0.0333(4) Uani 1 1 d . . . . .
C9 C 0.7497(2) 0.62397(16) 0.19855(17) 0.0419(4) Uani 1 1 d . . . . .
H9 H 0.722358 0.665349 0.166880 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6522(2) 0.58814(16) 0.24746(17) 0.0438(4) Uani 1 1 d . . . . .
H10 H 0.557454 0.606004 0.250592 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6911(2) 0.52660(16) 0.29186(16) 0.0407(4) Uani 1 1 d . . . . .
H11 H 0.622478 0.499928 0.323694 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8332(2) 0.50441(14) 0.28899(14) 0.0331(4) Uani 1 1 d . . . . .
C13 C 0.9030(2) 0.44406(13) 0.33301(14) 0.0327(4) Uani 1 1 d . . . . .
C14 C 0.9606(2) 0.35334(14) 0.41404(14) 0.0355(4) Uani 1 1 d . . . . .
C15 C 0.9658(3) 0.29582(16) 0.46928(16) 0.0431(4) Uani 1 1 d . . . . .
H15 H 0.880692 0.276474 0.494721 0.052 Uiso 1 1 calc R U . . .
C16 C 1.1013(3) 0.26869(18) 0.48484(17) 0.0485(5) Uani 1 1 d . . . . .
H16 H 1.109235 0.228704 0.521374 0.058 Uiso 1 1 calc R U . . .
C17 C 1.2280(3) 0.29819(19) 0.44847(18) 0.0506(5) Uani 1 1 d . . . . .
H17 H 1.320151 0.278919 0.462068 0.061 Uiso 1 1 calc R U . . .
C18 C 1.2219(2) 0.35437(18) 0.39359(18) 0.0461(5) Uani 1 1 d . . . . .
H18 H 1.307697 0.373923 0.368794 0.055 Uiso 1 1 calc R U . . .
C19 C 1.0845(2) 0.38168(14) 0.37561(15) 0.0362(4) Uani 1 1 d . . . . .
C20 C 0.9494(3) 0.77044(17) 0.11012(17) 0.0496(5) Uani 1 1 d D . . . .
H20A H 0.846733 0.754601 0.125268 0.059 Uiso 0.633(3) 1 calc R U P A 1
H20B H 0.930851 0.778779 0.047424 0.059 Uiso 0.633(3) 1 calc R U P A 1
H20C H 0.832725 0.740083 0.081556 0.059 Uiso 0.367(3) 1 calc R U P A 2
H20D H 0.989973 0.806136 0.070947 0.059 Uiso 0.367(3) 1 calc R U P A 2
C21A C 1.0696(5) 0.8742(3) 0.1989(3) 0.0508(7) Uani 0.633(3) 1 d D . P A 1
H21A H 1.173603 0.886989 0.184860 0.061 Uiso 0.633(3) 1 calc R U P A 1
H21B H 1.031301 0.934344 0.203822 0.061 Uiso 0.633(3) 1 calc R U P A 1
C22A C 1.0899(5) 0.8685(3) 0.2981(3) 0.0570(8) Uani 0.633(3) 1 d D . P A 1
H22A H 1.137656 0.812578 0.294601 0.068 Uiso 0.633(3) 1 calc R U P A 1
H22B H 0.983877 0.847776 0.307762 0.068 Uiso 0.633(3) 1 calc R U P A 1
C23A C 1.1930(6) 0.9713(3) 0.3896(3) 0.0581(9) Uani 0.633(3) 1 d D . P A 1
H23A H 1.297889 0.994196 0.379330 0.070 Uiso 0.633(3) 1 calc R U P A 1
H23B H 1.142781 1.026758 0.395945 0.070 Uiso 0.633(3) 1 calc R U P A 1
C24A C 1.2155(6) 0.9596(3) 0.4854(4) 0.0601(10) Uani 0.633(3) 1 d D . P A 1
H24A H 1.268707 0.905575 0.478938 0.072 Uiso 0.633(3) 1 calc R U P A 1
H24B H 1.109696 0.932935 0.492889 0.072 Uiso 0.633(3) 1 calc R U P A 1
C25A C 1.3112(12) 1.0595(5) 0.5809(3) 0.0620(13) Uani 0.633(3) 1 d D . P A 1
H25A H 1.411774 1.091011 0.570352 0.074 Uiso 0.633(3) 1 calc R U P A 1
H25B H 1.251314 1.110482 0.592000 0.074 Uiso 0.633(3) 1 calc R U P A 1
C26A C 1.3494(9) 1.0453(5) 0.6735(4) 0.0791(14) Uani 0.633(3) 1 d D . P A 1
H26A H 1.411569 0.995657 0.663353 0.095 Uiso 0.633(3) 1 calc R U P A 1
H26B H 1.249130 1.012634 0.683720 0.095 Uiso 0.633(3) 1 calc R U P A 1
C27A C 1.4405(11) 1.1448(6) 0.7664(5) 0.0886(16) Uani 0.633(3) 1 d D . P A 1
H27A H 1.476041 1.127989 0.821666 0.133 Uiso 0.633(3) 1 calc R U P A 1
H27B H 1.372401 1.189099 0.784496 0.133 Uiso 0.633(3) 1 calc R U P A 1
H27C H 1.532822 1.182670 0.754070 0.133 Uiso 0.633(3) 1 calc R U P A 1
C21B C 0.9882(8) 0.8541(4) 0.2209(4) 0.0508(7) Uani 0.367(3) 1 d D . P A 2
H21C H 0.929214 0.904789 0.224865 0.061 Uiso 0.367(3) 1 calc R U P A 2
H21D H 0.957433 0.819560 0.263044 0.061 Uiso 0.367(3) 1 calc R U P A 2
C22B C 1.1653(8) 0.9107(5) 0.2575(5) 0.0570(8) Uani 0.367(3) 1 d D . P A 2
H22C H 1.195026 0.937976 0.209989 0.068 Uiso 0.367(3) 1 calc R U P A 2
H22D H 1.221639 0.859362 0.256661 0.068 Uiso 0.367(3) 1 calc R U P A 2
C23B C 1.2207(11) 1.0021(5) 0.3632(5) 0.0581(9) Uani 0.367(3) 1 d D . P A 2
H23C H 1.329235 1.046565 0.374596 0.070 Uiso 0.367(3) 1 calc R U P A 2
H23D H 1.150201 1.046172 0.368096 0.070 Uiso 0.367(3) 1 calc R U P A 2
C24B C 1.2213(12) 0.9661(6) 0.4438(7) 0.0601(10) Uani 0.367(3) 1 d D . P A 2
H24C H 1.277039 0.912797 0.432372 0.072 Uiso 0.367(3) 1 calc R U P A 2
H24D H 1.110663 0.932236 0.439836 0.072 Uiso 0.367(3) 1 calc R U P A 2
C25B C 1.302(2) 1.0573(10) 0.5481(6) 0.0620(13) Uani 0.367(3) 1 d D . P A 2
H25C H 1.409860 1.093946 0.549656 0.074 Uiso 0.367(3) 1 calc R U P A 2
H25D H 1.242053 1.108081 0.560299 0.074 Uiso 0.367(3) 1 calc R U P A 2
C26B C 1.3163(18) 1.0263(10) 0.6311(7) 0.0791(14) Uani 0.367(3) 1 d D . P A 2
H26C H 1.372038 0.972887 0.617487 0.095 Uiso 0.367(3) 1 calc R U P A 2
H26D H 1.208591 0.992960 0.632055 0.095 Uiso 0.367(3) 1 calc R U P A 2
C27B C 1.403(2) 1.1160(11) 0.7321(9) 0.0886(16) Uani 0.367(3) 1 d D . P A 2
H27D H 1.366261 1.100584 0.783961 0.133 Uiso 0.367(3) 1 calc R U P A 2
H27E H 1.382649 1.180290 0.734460 0.133 Uiso 0.367(3) 1 calc R U P A 2
H27F H 1.516992 1.126323 0.744513 0.133 Uiso 0.367(3) 1 calc R U P A 2
C30 C 0.6910(2) 0.37471(17) 0.40658(18) 0.0481(5) Uani 1 1 d D . . . .
H30A H 0.633648 0.418580 0.388808 0.058 Uiso 0.521(3) 1 calc R U P B 1
H30B H 0.707660 0.395905 0.479452 0.058 Uiso 0.521(3) 1 calc R U P B 1
H30C H 0.664217 0.441084 0.431608 0.058 Uiso 0.479(3) 1 calc R U P B 2
H30D H 0.696290 0.350208 0.459426 0.058 Uiso 0.479(3) 1 calc R U P B 2
C31A C 0.5905(4) 0.2596(3) 0.3473(3) 0.0445(7) Uani 0.521(3) 1 d D . P B 1
H31A H 0.652353 0.214427 0.357487 0.053 Uiso 0.521(3) 1 calc R U P B 1
H31B H 0.495696 0.246713 0.371170 0.053 Uiso 0.521(3) 1 calc R U P B 1
C32A C 0.5411(5) 0.2334(3) 0.2386(4) 0.0537(8) Uani 0.521(3) 1 d D . P B 1
H32A H 0.636110 0.236846 0.213764 0.064 Uiso 0.521(3) 1 calc R U P B 1
H32B H 0.497012 0.287454 0.231318 0.064 Uiso 0.521(3) 1 calc R U P B 1
C33A C 0.4169(6) 0.1238(4) 0.1720(4) 0.0597(10) Uani 0.521(3) 1 d D . P B 1
H33A H 0.462825 0.069816 0.177751 0.072 Uiso 0.521(3) 1 calc R U P B 1
H33B H 0.323967 0.119597 0.198879 0.072 Uiso 0.521(3) 1 calc R U P B 1
C34A C 0.3610(11) 0.0970(7) 0.0635(5) 0.0525(13) Uani 0.521(3) 1 d D . P B 1
H34A H 0.453520 0.098753 0.036176 0.063 Uiso 0.521(3) 1 calc R U P B 1
H34B H 0.319029 0.152617 0.058065 0.063 Uiso 0.521(3) 1 calc R U P B 1
C35A C 0.235(3) -0.0087(15) -0.0021(12) 0.056(2) Uani 0.521(3) 1 d D . P B 1
H35A H 0.280932 -0.065039 -0.004369 0.068 Uiso 0.521(3) 1 calc R U P B 1
H35B H 0.147694 -0.014417 0.029676 0.068 Uiso 0.521(3) 1 calc R U P B 1
C36A C 0.1663(18) -0.0276(12) -0.1076(10) 0.075(2) Uani 0.521(3) 1 d D . P B 1
H36A H 0.253607 -0.020551 -0.138910 0.091 Uiso 0.521(3) 1 calc R U P B 1
H36B H 0.118325 0.027963 -0.105326 0.091 Uiso 0.521(3) 1 calc R U P B 1
C37A C 0.042(2) -0.1339(14) -0.1739(14) 0.088(3) Uani 0.521(3) 1 d D . P B 1
H37A H -0.035372 -0.147324 -0.138381 0.132 Uiso 0.521(3) 1 calc R U P B 1
H37B H 0.093361 -0.188965 -0.189854 0.132 Uiso 0.521(3) 1 calc R U P B 1
H37C H -0.011649 -0.134487 -0.236332 0.132 Uiso 0.521(3) 1 calc R U P B 1
C31B C 0.5575(5) 0.2884(3) 0.3073(4) 0.0445(7) Uani 0.479(3) 1 d D . P B 2
H31C H 0.452226 0.284327 0.319427 0.053 Uiso 0.479(3) 1 calc R U P B 2
H31D H 0.560484 0.309569 0.252532 0.053 Uiso 0.479(3) 1 calc R U P B 2
C32B C 0.5795(5) 0.1809(3) 0.2749(4) 0.0537(8) Uani 0.479(3) 1 d D . P B 2
H32C H 0.602277 0.167729 0.334681 0.064 Uiso 0.479(3) 1 calc R U P B 2
H32D H 0.672835 0.181293 0.248389 0.064 Uiso 0.479(3) 1 calc R U P B 2
C33B C 0.4351(7) 0.0903(4) 0.1942(5) 0.0597(10) Uani 0.479(3) 1 d D . P B 2
H33C H 0.456863 0.023060 0.180715 0.072 Uiso 0.479(3) 1 calc R U P B 2
H33D H 0.343113 0.089158 0.222105 0.072 Uiso 0.479(3) 1 calc R U P B 2
C34B C 0.3892(13) 0.0950(8) 0.0959(6) 0.0525(13) Uani 0.479(3) 1 d D . P B 2
H34C H 0.483773 0.104786 0.071202 0.063 Uiso 0.479(3) 1 calc R U P B 2
H34D H 0.352047 0.156631 0.106848 0.063 Uiso 0.479(3) 1 calc R U P B 2
C35B C 0.260(4) -0.0040(16) 0.0166(13) 0.056(2) Uani 0.479(3) 1 d D . P B 2
H35C H 0.296157 -0.065464 0.008947 0.068 Uiso 0.479(3) 1 calc R U P B 2
H35D H 0.165002 -0.011890 0.041336 0.068 Uiso 0.479(3) 1 calc R U P B 2
C36B C 0.212(2) -0.0073(13) -0.0847(11) 0.075(2) Uani 0.479(3) 1 d D . P B 2
H36C H 0.306699 0.000579 -0.109586 0.091 Uiso 0.479(3) 1 calc R U P B 2
H36D H 0.175158 0.053905 -0.077278 0.091 Uiso 0.479(3) 1 calc R U P B 2
C37B C 0.083(3) -0.1067(15) -0.1630(15) 0.088(3) Uani 0.479(3) 1 d D . P B 2
H37D H -0.017813 -0.107690 -0.146629 0.132 Uiso 0.479(3) 1 calc R U P B 2
H37E H 0.110534 -0.168429 -0.163450 0.132 Uiso 0.479(3) 1 calc R U P B 2
H37F H 0.072866 -0.108562 -0.229496 0.132 Uiso 0.479(3) 1 calc R U P B 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 Br1 2.4578(3) . ?
Co1 Br2 2.4387(3) . ?
Co1 N4 2.1292(15) . ?
Co1 N3 2.1104(14) . ?
Co1 N1 2.1114(15) . ?
N4 C1 1.381(2) . ?
N4 C7 1.329(2) . ?
N2 C6 1.386(3) . ?
N2 C7 1.358(2) . ?
N2 C20 1.477(2) . ?
N3 C8 1.339(2) . ?
N3 C12 1.345(2) . ?
N5 C13 1.359(2) . ?
N5 C14 1.385(2) . ?
N5 C30 1.477(2) . ?
N1 C13 1.332(2) . ?
N1 C19 1.377(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C7 C8 1.470(3) . ?
C8 C9 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C13 1.473(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21A 1.563(4) . ?
C20 C21B 1.551(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.511(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.527(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.504(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.519(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.484(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.491(7) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.516(7) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.525(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.500(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.519(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.481(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.489(9) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31A 1.516(4) . ?
C30 C31B 1.584(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.488(6) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.542(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.489(6) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.513(7) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.494(6) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.511(7) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.514(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.536(6) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.501(7) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.515(6) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.494(7) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.513(8) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 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
Br2 Co1 Br1 113.250(12) . . ?
N4 Co1 Br1 93.61(4) . . ?
N4 Co1 Br2 99.29(4) . . ?
N3 Co1 Br1 102.87(4) . . ?
N3 Co1 Br2 143.77(4) . . ?
N3 Co1 N4 75.05(6) . . ?
N3 Co1 N1 75.12(6) . . ?
N1 Co1 Br1 103.27(5) . . ?
N1 Co1 Br2 98.37(4) . . ?
N1 Co1 N4 148.29(6) . . ?
C1 N4 Co1 136.76(12) . . ?
C7 N4 Co1 113.65(12) . . ?
C7 N4 C1 105.75(15) . . ?
C6 N2 C20 122.63(17) . . ?
C7 N2 C6 106.18(15) . . ?
C7 N2 C20 128.93(17) . . ?
C8 N3 Co1 118.97(11) . . ?
C8 N3 C12 120.99(15) . . ?
C12 N3 Co1 120.03(12) . . ?
C13 N5 C14 106.87(14) . . ?
C13 N5 C30 130.49(17) . . ?
C14 N5 C30 122.44(16) . . ?
C13 N1 Co1 116.12(12) . . ?
C13 N1 C19 105.99(15) . . ?
C19 N1 Co1 137.89(12) . . ?
N4 C1 C2 130.26(18) . . ?
N4 C1 C6 108.91(16) . . ?
C6 C1 C2 120.83(18) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.5(2) . . ?
C6 C5 H5 121.7 . . ?
N2 C6 C1 106.42(16) . . ?
N2 C6 C5 131.53(19) . . ?
C5 C6 C1 122.05(19) . . ?
N4 C7 N2 112.72(16) . . ?
N4 C7 C8 118.06(16) . . ?
N2 C7 C8 129.18(16) . . ?
N3 C8 C7 110.88(14) . . ?
N3 C8 C9 120.81(17) . . ?
C9 C8 C7 128.22(18) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.42(19) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.56(17) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.54(18) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 120.60(17) . . ?
N3 C12 C13 110.50(15) . . ?
C11 C12 C13 128.88(17) . . ?
N5 C13 C12 129.78(15) . . ?
N1 C13 N5 112.03(16) . . ?
N1 C13 C12 118.15(16) . . ?
N5 C14 C15 131.60(17) . . ?
N5 C14 C19 105.94(16) . . ?
C15 C14 C19 122.46(18) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.19(19) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.53(19) . . ?
C19 C18 H18 121.2 . . ?
N1 C19 C14 109.16(16) . . ?
N1 C19 C18 130.57(17) . . ?
C18 C19 C14 120.25(18) . . ?
N2 C20 H20A 110.0 . . ?
N2 C20 H20B 110.0 . . ?
N2 C20 H20C 108.6 . . ?
N2 C20 H20D 108.6 . . ?
N2 C20 C21A 108.6(2) . . ?
N2 C20 C21B 114.7(3) . . ?
H20A C20 H20B 108.4 . . ?
H20C C20 H20D 107.6 . . ?
C21A C20 H20A 110.0 . . ?
C21A C20 H20B 110.0 . . ?
C21B C20 H20C 108.6 . . ?
C21B C20 H20D 108.6 . . ?
C20 C21A H21A 109.3 . . ?
C20 C21A H21B 109.3 . . ?
H21A C21A H21B 107.9 . . ?
C22A C21A C20 111.7(3) . . ?
C22A C21A H21A 109.3 . . ?
C22A C21A H21B 109.3 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C21A C22A C23A 114.4(3) . . ?
H22A C22A H22B 107.6 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C22A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C24A C23A C22A 112.1(4) . . ?
C24A C23A H23A 109.2 . . ?
C24A C23A H23B 109.2 . . ?
C23A C24A H24A 108.4 . . ?
C23A C24A H24B 108.4 . . ?
C23A C24A C25A 115.5(4) . . ?
H24A C24A H24B 107.5 . . ?
C25A C24A H24A 108.4 . . ?
C25A C24A H24B 108.4 . . ?
C24A C25A H25A 108.4 . . ?
C24A C25A H25B 108.4 . . ?
H25A C25A H25B 107.5 . . ?
C26A C25A C24A 115.4(4) . . ?
C26A C25A H25A 108.4 . . ?
C26A C25A H25B 108.4 . . ?
C25A C26A H26A 108.7 . . ?
C25A C26A H26B 108.7 . . ?
C25A C26A C27A 114.3(5) . . ?
H26A C26A H26B 107.6 . . ?
C27A C26A H26A 108.7 . . ?
C27A C26A H26B 108.7 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C20 C21B H21C 110.2 . . ?
C20 C21B H21D 110.2 . . ?
H21C C21B H21D 108.5 . . ?
C22B C21B C20 107.4(5) . . ?
C22B C21B H21C 110.2 . . ?
C22B C21B H21D 110.2 . . ?
C21B C22B H22C 108.8 . . ?
C21B C22B H22D 108.8 . . ?
C21B C22B C23B 113.8(6) . . ?
H22C C22B H22D 107.7 . . ?
C23B C22B H22C 108.8 . . ?
C23B C22B H22D 108.8 . . ?
C22B C23B H23C 109.0 . . ?
C22B C23B H23D 109.0 . . ?
H23C C23B H23D 107.8 . . ?
C24B C23B C22B 112.8(6) . . ?
C24B C23B H23C 109.0 . . ?
C24B C23B H23D 109.0 . . ?
C23B C24B H24C 109.3 . . ?
C23B C24B H24D 109.3 . . ?
C23B C24B C25B 111.7(7) . . ?
H24C C24B H24D 108.0 . . ?
C25B C24B H24C 109.3 . . ?
C25B C24B H24D 109.3 . . ?
C24B C25B H25C 108.6 . . ?
C24B C25B H25D 108.6 . . ?
H25C C25B H25D 107.6 . . ?
C26B C25B C24B 114.5(9) . . ?
C26B C25B H25C 108.6 . . ?
C26B C25B H25D 108.6 . . ?
C25B C26B H26C 108.8 . . ?
C25B C26B H26D 108.8 . . ?
C25B C26B C27B 113.7(10) . . ?
H26C C26B H26D 107.7 . . ?
C27B C26B H26C 108.8 . . ?
C27B C26B H26D 108.8 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N5 C30 H30A 109.2 . . ?
N5 C30 H30B 109.2 . . ?
N5 C30 H30C 109.6 . . ?
N5 C30 H30D 109.6 . . ?
N5 C30 C31A 111.9(2) . . ?
N5 C30 C31B 110.3(2) . . ?
H30A C30 H30B 107.9 . . ?
H30C C30 H30D 108.1 . . ?
C31A C30 H30A 109.2 . . ?
C31A C30 H30B 109.2 . . ?
C31B C30 H30C 109.6 . . ?
C31B C30 H30D 109.6 . . ?
C30 C31A H31A 109.9 . . ?
C30 C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30 109.0(3) . . ?
C32A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C31A C32A H32A 108.7 . . ?
C31A C32A H32B 108.7 . . ?
C31A C32A C33A 114.1(4) . . ?
H32A C32A H32B 107.6 . . ?
C33A C32A H32A 108.7 . . ?
C33A C32A H32B 108.7 . . ?
C32A C33A H33A 108.5 . . ?
C32A C33A H33B 108.5 . . ?
H33A C33A H33B 107.5 . . ?
C34A C33A C32A 115.3(5) . . ?
C34A C33A H33A 108.5 . . ?
C34A C33A H33B 108.5 . . ?
C33A C34A H34A 108.3 . . ?
C33A C34A H34B 108.3 . . ?
C33A C34A C35A 115.8(8) . . ?
H34A C34A H34B 107.4 . . ?
C35A C34A H34A 108.3 . . ?
C35A C34A H34B 108.3 . . ?
C34A C35A H35A 108.6 . . ?
C34A C35A H35B 108.6 . . ?
H35A C35A H35B 107.6 . . ?
C36A C35A C34A 114.6(8) . . ?
C36A C35A H35A 108.6 . . ?
C36A C35A H35B 108.6 . . ?
C35A C36A H36A 108.6 . . ?
C35A C36A H36B 108.6 . . ?
C35A C36A C37A 114.8(10) . . ?
H36A C36A H36B 107.5 . . ?
C37A C36A H36A 108.6 . . ?
C37A C36A H36B 108.6 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C30 C31B H31C 109.3 . . ?
C30 C31B H31D 109.3 . . ?
H31C C31B H31D 108.0 . . ?
C32B C31B C30 111.6(3) . . ?
C32B C31B H31C 109.3 . . ?
C32B C31B H31D 109.3 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
C31B C32B C33B 113.7(4) . . ?
H32C C32B H32D 107.7 . . ?
C33B C32B H32C 108.8 . . ?
C33B C32B H32D 108.8 . . ?
C32B C33B H33C 108.3 . . ?
C32B C33B H33D 108.3 . . ?
H33C C33B H33D 107.4 . . ?
C34B C33B C32B 115.9(6) . . ?
C34B C33B H33C 108.3 . . ?
C34B C33B H33D 108.3 . . ?
C33B C34B H34C 109.2 . . ?
C33B C34B H34D 109.2 . . ?
C33B C34B C35B 112.2(8) . . ?
H34C C34B H34D 107.9 . . ?
C35B C34B H34C 109.2 . . ?
C35B C34B H34D 109.2 . . ?
C34B C35B H35C 108.4 . . ?
C34B C35B H35D 108.4 . . ?
H35C C35B H35D 107.5 . . ?
C36B C35B C34B 115.4(9) . . ?
C36B C35B H35C 108.4 . . ?
C36B C35B H35D 108.4 . . ?
C35B C36B H36C 108.6 . . ?
C35B C36B H36D 108.6 . . ?
C35B C36B C37B 114.7(11) . . ?
H36C C36B H36D 107.6 . . ?
C37B C36B H36C 108.6 . . ?
C37B C36B H36D 108.6 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 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
C2 H2 Br2 0.95 3.07 3.807(2) 135.5 . 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 N4 C1 C2 23.7(3) . . . . ?
Co1 N4 C1 C6 -156.18(14) . . . . ?
Co1 N4 C7 N2 162.29(12) . . . . ?
Co1 N4 C7 C8 -19.8(2) . . . . ?
Co1 N3 C8 C7 4.82(19) . . . . ?
Co1 N3 C8 C9 -178.23(14) . . . . ?
Co1 N3 C12 C11 179.24(14) . . . . ?
Co1 N3 C12 C13 0.46(19) . . . . ?
Co1 N1 C13 N5 178.73(11) . . . . ?
Co1 N1 C13 C12 -3.3(2) . . . . ?
Co1 N1 C19 C14 -178.35(14) . . . . ?
Co1 N1 C19 C18 3.0(4) . . . . ?
N4 C1 C2 C3 -179.90(19) . . . . ?
N4 C1 C6 N2 0.9(2) . . . . ?
N4 C1 C6 C5 -178.42(18) . . . . ?
N4 C7 C8 N3 10.2(2) . . . . ?
N4 C7 C8 C9 -166.47(19) . . . . ?
N2 C7 C8 N3 -172.24(17) . . . . ?
N2 C7 C8 C9 11.1(3) . . . . ?
N2 C20 C21A C22A -64.8(4) . . . . ?
N2 C20 C21B C22B 66.8(5) . . . . ?
N3 C8 C9 C10 -1.4(3) . . . . ?
N3 C12 C13 N5 179.41(17) . . . . ?
N3 C12 C13 N1 1.9(2) . . . . ?
N5 C14 C15 C16 -178.9(2) . . . . ?
N5 C14 C19 N1 -0.7(2) . . . . ?
N5 C14 C19 C18 178.16(18) . . . . ?
N5 C30 C31A C32A -69.2(4) . . . . ?
N5 C30 C31B C32B 67.9(4) . . . . ?
C1 N4 C7 N2 0.5(2) . . . . ?
C1 N4 C7 C8 178.45(15) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C1 C6 N2 -178.95(17) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 N2 178.9(2) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C6 N2 C7 N4 0.1(2) . . . . ?
C6 N2 C7 C8 -177.58(18) . . . . ?
C6 N2 C20 C21A -73.3(3) . . . . ?
C6 N2 C20 C21B -108.6(3) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C7 N4 C1 C2 178.99(19) . . . . ?
C7 N4 C1 C6 -0.9(2) . . . . ?
C7 N2 C6 C1 -0.6(2) . . . . ?
C7 N2 C6 C5 178.7(2) . . . . ?
C7 N2 C20 C21A 87.1(3) . . . . ?
C7 N2 C20 C21B 51.8(4) . . . . ?
C7 C8 C9 C10 174.99(18) . . . . ?
C8 N3 C12 C11 -1.9(3) . . . . ?
C8 N3 C12 C13 179.31(15) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C11 C12 N3 -0.6(3) . . . . ?
C10 C11 C12 C13 177.96(18) . . . . ?
C11 C12 C13 N5 0.8(3) . . . . ?
C11 C12 C13 N1 -176.75(19) . . . . ?
C12 N3 C8 C7 -174.05(15) . . . . ?
C12 N3 C8 C9 2.9(3) . . . . ?
C13 N5 C14 C15 179.7(2) . . . . ?
C13 N5 C14 C19 0.3(2) . . . . ?
C13 N5 C30 C31A 107.7(3) . . . . ?
C13 N5 C30 C31B 71.4(3) . . . . ?
C13 N1 C19 C14 0.8(2) . . . . ?
C13 N1 C19 C18 -177.9(2) . . . . ?
C14 N5 C13 N1 0.2(2) . . . . ?
C14 N5 C13 C12 -177.41(18) . . . . ?
C14 N5 C30 C31A -66.4(3) . . . . ?
C14 N5 C30 C31B -102.7(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C14 C19 N1 179.87(17) . . . . ?
C15 C14 C19 C18 -1.3(3) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 N1 179.4(2) . . . . ?
C17 C18 C19 C14 0.9(3) . . . . ?
C19 N1 C13 N5 -0.6(2) . . . . ?
C19 N1 C13 C12 177.31(16) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C20 N2 C6 C1 163.66(17) . . . . ?
C20 N2 C6 C5 -17.1(3) . . . . ?
C20 N2 C7 N4 -162.86(18) . . . . ?
C20 N2 C7 C8 19.5(3) . . . . ?
C20 C21A C22A C23A -174.2(3) . . . . ?
C20 C21B C22B C23B 175.3(5) . . . . ?
C21A C22A C23A C24A -177.3(4) . . . . ?
C22A C23A C24A C25A -177.6(6) . . . . ?
C23A C24A C25A C26A -173.1(7) . . . . ?
C24A C25A C26A C27A -178.8(8) . . . . ?
C21B C22B C23B C24B 73.9(9) . . . . ?
C22B C23B C24B C25B 170.5(11) . . . . ?
C23B C24B C25B C26B -176.2(13) . . . . ?
C24B C25B C26B C27B 177.2(15) . . . . ?
C30 N5 C13 N1 -174.57(18) . . . . ?
C30 N5 C13 C12 7.8(3) . . . . ?
C30 N5 C14 C15 -5.0(3) . . . . ?
C30 N5 C14 C19 175.58(17) . . . . ?
C30 C31A C32A C33A -170.8(4) . . . . ?
C30 C31B C32B C33B 167.0(4) . . . . ?
C31A C32A C33A C34A 177.9(6) . . . . ?
C32A C33A C34A C35A -177.9(17) . . . . ?
C33A C34A C35A C36A 172.6(18) . . . . ?
C34A C35A C36A C37A 179(2) . . . . ?
C31B C32B C33B C34B 61.6(8) . . . . ?
C32B C33B C34B C35B 172.6(18) . . . . ?
C33B C34B C35B C36B -178(2) . . . . ?
C34B C35B C36B C37B 180(2) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2025274'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 Br2 Co N5'
_chemical_formula_sum            'C43 H61 Br2 Co N5'
_chemical_formula_weight         866.71
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8827(3)
_cell_length_b                   14.7126(5)
_cell_length_c                   16.4876(6)
_cell_angle_alpha                95.394(3)
_cell_angle_beta                 100.857(3)
_cell_angle_gamma                100.080(3)
_cell_volume                     2065.45(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42551
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    5.788
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35430
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.730
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6535
_reflns_number_total             7778
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011  (Burla et al.,  2007)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.045
_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)+(0.0478P)²+2.6697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C9(H9), C10(H10), C11(H11), C2(H2),
 C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co Co 0.65138(6) 0.74184(4) 0.51017(3) 0.03143(13) Uani 1 1 d . . . . .
Br1 Br 0.79696(4) 0.69954(2) 0.40549(2) 0.03564(10) Uani 1 1 d . . . . .
Br2 Br 0.81009(4) 0.81557(2) 0.64727(2) 0.03532(10) Uani 1 1 d . . . . .
N4 N 0.5674(3) 0.85113(19) 0.45380(17) 0.0335(6) Uani 1 1 d . . . . .
C19 C 0.6168(4) 0.9186(2) 0.4069(2) 0.0345(7) Uani 1 1 d . . . . .
C18 C 0.7632(4) 0.9461(2) 0.3864(2) 0.0366(7) Uani 1 1 d . . . . .
H18 H 0.848517 0.917303 0.405844 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7785(4) 1.0162(2) 0.3372(2) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.876131 1.035869 0.322261 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6529(4) 1.0598(2) 0.3083(2) 0.0391(8) Uani 1 1 d . . . . .
H16 H 0.667589 1.107510 0.273928 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5086(4) 1.0346(2) 0.3289(2) 0.0363(7) Uani 1 1 d . . . . .
H15 H 0.424057 1.064164 0.310037 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4939(4) 0.9636(2) 0.3788(2) 0.0342(7) Uani 1 1 d . . . . .
N5 N 0.3694(3) 0.92189(19) 0.41125(17) 0.0320(6) Uani 1 1 d . . . . .
C13 C 0.4198(4) 0.8558(2) 0.4554(2) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.3361(4) 0.7918(2) 0.5041(2) 0.0320(7) Uani 1 1 d . . . . .
N3 N 0.4257(3) 0.73271(18) 0.53373(16) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.3730(4) 0.6674(2) 0.5782(2) 0.0321(7) Uani 1 1 d . . . . .
C9 C 0.2260(4) 0.6619(2) 0.5986(2) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.189050 0.616237 0.631168 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1360(4) 0.7247(2) 0.5702(2) 0.0374(8) Uani 1 1 d . . . . .
H10 H 0.037179 0.723568 0.584585 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1887(4) 0.7890(2) 0.5209(2) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.125258 0.830333 0.499105 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4838(4) 0.6042(2) 0.5954(2) 0.0308(7) Uani 1 1 d . . . . .
N1 N 0.6012(3) 0.61132(19) 0.55588(17) 0.0331(6) Uani 1 1 d . . . . .
C1 C 0.6847(4) 0.5439(2) 0.5819(2) 0.0326(7) Uani 1 1 d . . . . .
C2 C 0.8200(4) 0.5208(2) 0.5612(2) 0.0343(7) Uani 1 1 d . . . . .
H2 H 0.871356 0.553040 0.523589 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8756(4) 0.4495(2) 0.5974(2) 0.0373(8) Uani 1 1 d . . . . .
H3 H 0.968510 0.433097 0.585343 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7994(4) 0.4004(2) 0.6516(2) 0.0392(8) Uani 1 1 d . . . . .
H4 H 0.841112 0.351058 0.674654 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6645(4) 0.4220(2) 0.6726(2) 0.0378(7) Uani 1 1 d . . . . .
H5 H 0.612247 0.388374 0.709116 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6098(4) 0.4955(2) 0.6373(2) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.4828(3) 0.53584(19) 0.64566(17) 0.0330(6) Uani 1 1 d . . . . .
C32 C 0.2119(4) 0.9436(2) 0.3917(2) 0.0358(7) Uani 1 1 d . . . . .
H32A H 0.220124 1.007290 0.375914 0.043 Uiso 1 1 calc R U . . .
H32B H 0.166438 0.942392 0.442079 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1026(4) 0.8748(2) 0.3207(2) 0.0361(7) Uani 1 1 d . . . . .
H33A H 0.101109 0.810757 0.334911 0.043 Uiso 1 1 calc R U . . .
H33B H -0.004775 0.886751 0.315842 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1494(4) 0.8806(3) 0.2370(2) 0.0435(8) Uani 1 1 d . . . . .
H34A H 0.247497 0.856998 0.238515 0.052 Uiso 1 1 calc R U . . .
H34B H 0.170450 0.946742 0.227641 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0242(5) 0.8251(3) 0.1641(2) 0.0464(9) Uani 1 1 d . . . . .
H35A H -0.074359 0.847699 0.164425 0.056 Uiso 1 1 calc R U . . .
H35B H 0.056747 0.838596 0.111601 0.056 Uiso 1 1 calc R U . . .
C36 C -0.0090(4) 0.7202(3) 0.1639(2) 0.0438(8) Uani 1 1 d . . . . .
H36A H -0.056921 0.705294 0.211844 0.053 Uiso 1 1 calc R U . . .
H36B H 0.090876 0.697790 0.170895 0.053 Uiso 1 1 calc R U . . .
C37 C -0.1185(4) 0.6694(3) 0.0833(2) 0.0444(8) Uani 1 1 d . . . . .
H37A H -0.219783 0.689888 0.078541 0.053 Uiso 1 1 calc R U . . .
H37B H -0.073190 0.688514 0.035644 0.053 Uiso 1 1 calc R U . . .
C38 C -0.1491(5) 0.5639(3) 0.0764(2) 0.0442(8) Uani 1 1 d . . . . .
H38A H -0.197842 0.543908 0.122702 0.053 Uiso 1 1 calc R U . . .
H38B H -0.048213 0.542691 0.081945 0.053 Uiso 1 1 calc R U . . .
C39 C -0.2557(5) 0.5176(3) -0.0063(2) 0.0450(9) Uani 1 1 d . . . . .
H39A H -0.356798 0.538361 -0.010981 0.054 Uiso 1 1 calc R U . . .
H39B H -0.207729 0.539420 -0.052286 0.054 Uiso 1 1 calc R U . . .
C40 C -0.2873(5) 0.4119(3) -0.0173(2) 0.0455(9) Uani 1 1 d . . . . .
H40A H -0.335505 0.389734 0.028497 0.055 Uiso 1 1 calc R U . . .
H40B H -0.186511 0.390789 -0.013045 0.055 Uiso 1 1 calc R U . . .
C41 C -0.3943(5) 0.3679(3) -0.1003(2) 0.0472(9) Uani 1 1 d . . . . .
H41A H -0.493861 0.390410 -0.105036 0.057 Uiso 1 1 calc R U . . .
H41B H -0.344714 0.389125 -0.145967 0.057 Uiso 1 1 calc R U . . .
C42 C -0.4302(5) 0.2620(3) -0.1116(2) 0.0492(9) Uani 1 1 d . . . . .
H42A H -0.330688 0.239410 -0.107338 0.059 Uiso 1 1 calc R U . . .
H42B H -0.478991 0.240702 -0.065683 0.059 Uiso 1 1 calc R U . . .
C43 C -0.5378(5) 0.2183(3) -0.1940(3) 0.0587(11) Uani 1 1 d . . . . .
H43A H -0.488409 0.236544 -0.239916 0.088 Uiso 1 1 calc R U . . .
H43B H -0.637053 0.239860 -0.198726 0.088 Uiso 1 1 calc R U . . .
H43C H -0.557418 0.150359 -0.196463 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3994(4) 0.5190(2) 0.7139(2) 0.0357(7) Uani 1 1 d . . . . .
H20A H 0.387021 0.452388 0.721536 0.043 Uiso 1 1 calc R U . . .
H20B H 0.293678 0.533379 0.698571 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4859(4) 0.5781(2) 0.7954(2) 0.0391(8) Uani 1 1 d . . . . .
H21A H 0.587773 0.559315 0.812406 0.047 Uiso 1 1 calc R U . . .
H21B H 0.424993 0.563911 0.838699 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5159(4) 0.6832(2) 0.7934(2) 0.0398(8) Uani 1 1 d . . . . .
H22A H 0.592225 0.699562 0.757890 0.048 Uiso 1 1 calc R U . . .
H22B H 0.417173 0.701467 0.768283 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5787(5) 0.7375(3) 0.8804(2) 0.0417(8) Uani 1 1 d . . . . .
H23A H 0.495843 0.727927 0.913061 0.050 Uiso 1 1 calc R U . . .
H23B H 0.667644 0.711903 0.908571 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6326(5) 0.8411(3) 0.8804(2) 0.0435(8) Uani 1 1 d . . . . .
H24A H 0.547254 0.865920 0.847597 0.052 Uiso 1 1 calc R U . . .
H24B H 0.723079 0.851333 0.853017 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6792(5) 0.8942(3) 0.9682(2) 0.0439(8) Uani 1 1 d . . . . .
H25A H 0.585126 0.889646 0.992780 0.053 Uiso 1 1 calc R U . . .
H25B H 0.754448 0.863777 1.002664 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7521(5) 0.9965(3) 0.9723(2) 0.0471(9) Uani 1 1 d . . . . .
H26A H 0.852006 1.001132 0.953158 0.057 Uiso 1 1 calc R U . . .
H26B H 0.681564 1.025650 0.933553 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7834(5) 1.0507(3) 1.0588(2) 0.0458(9) Uani 1 1 d . . . . .
H27A H 0.842796 1.017296 1.098971 0.055 Uiso 1 1 calc R U . . .
H27B H 0.682306 1.053231 1.075077 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8747(5) 1.1497(3) 1.0642(2) 0.0478(9) Uani 1 1 d . . . . .
H28A H 0.981539 1.146798 1.056158 0.057 Uiso 1 1 calc R U . . .
H28B H 0.823838 1.179585 1.018005 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8873(4) 1.2105(3) 1.1457(2) 0.0428(8) Uani 1 1 d . . . . .
H29A H 0.927217 1.177837 1.192510 0.051 Uiso 1 1 calc R U . . .
H29B H 0.781764 1.220230 1.150763 0.051 Uiso 1 1 calc R U . . .
C30 C 0.9946(5) 1.3047(3) 1.1524(2) 0.0481(9) Uani 1 1 d . . . . .
H30A H 1.103187 1.295221 1.156241 0.058 Uiso 1 1 calc R U . . .
H30B H 0.964951 1.332584 1.100754 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9900(5) 1.3723(3) 1.2261(2) 0.0500(9) Uani 1 1 d . . . . .
H31A H 1.062617 1.430955 1.226768 0.075 Uiso 1 1 calc R U . . .
H31B H 1.020581 1.345841 1.277588 0.075 Uiso 1 1 calc R U . . .
H31C H 0.883748 1.384205 1.221696 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co Br1 2.4411(6) . ?
Co Br2 2.4652(6) . ?
Co N4 2.109(3) . ?
Co N3 2.097(3) . ?
Co N1 2.134(3) . ?
N4 C19 1.376(5) . ?
N4 C13 1.330(4) . ?
C19 C18 1.407(5) . ?
C19 C14 1.402(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.410(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C14 N5 1.391(4) . ?
N5 C13 1.356(4) . ?
N5 C32 1.473(4) . ?
C13 C12 1.485(5) . ?
C12 N3 1.343(4) . ?
C12 C11 1.383(5) . ?
N3 C8 1.336(4) . ?
C8 C9 1.400(5) . ?
C8 C7 1.475(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C7 N1 1.325(4) . ?
C7 N2 1.361(4) . ?
N1 C1 1.391(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.404(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 N2 1.387(4) . ?
N2 C20 1.476(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.524(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.521(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.517(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
Br1 Co Br2 115.91(2) . . ?
N4 Co Br1 96.88(8) . . ?
N4 Co Br2 105.01(8) . . ?
N4 Co N1 148.46(11) . . ?
N3 Co Br1 143.46(8) . . ?
N3 Co Br2 100.49(7) . . ?
N3 Co N4 75.61(11) . . ?
N3 Co N1 75.01(10) . . ?
N1 Co Br1 99.86(8) . . ?
N1 Co Br2 91.40(8) . . ?
C19 N4 Co 138.2(2) . . ?
C13 N4 Co 115.7(2) . . ?
C13 N4 C19 105.7(3) . . ?
N4 C19 C18 130.4(3) . . ?
N4 C19 C14 109.6(3) . . ?
C14 C19 C18 120.0(3) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 H18 121.2 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C16 C15 H15 121.7 . . ?
C16 C15 C14 116.5(3) . . ?
C14 C15 H15 121.7 . . ?
C15 C14 C19 122.7(3) . . ?
N5 C14 C19 105.4(3) . . ?
N5 C14 C15 131.9(3) . . ?
C14 N5 C32 123.5(3) . . ?
C13 N5 C14 106.9(3) . . ?
C13 N5 C32 129.4(3) . . ?
N4 C13 N5 112.4(3) . . ?
N4 C13 C12 117.9(3) . . ?
N5 C13 C12 129.7(3) . . ?
N3 C12 C13 110.4(3) . . ?
N3 C12 C11 121.1(3) . . ?
C11 C12 C13 128.5(3) . . ?
C12 N3 Co 120.1(2) . . ?
C8 N3 Co 119.0(2) . . ?
C8 N3 C12 120.9(3) . . ?
N3 C8 C9 120.7(3) . . ?
N3 C8 C7 111.1(3) . . ?
C9 C8 C7 128.0(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.8 . . ?
N1 C7 C8 117.4(3) . . ?
N1 C7 N2 113.0(3) . . ?
N2 C7 C8 129.6(3) . . ?
C7 N1 Co 113.5(2) . . ?
C7 N1 C1 105.7(3) . . ?
C1 N1 Co 136.3(2) . . ?
N1 C1 C2 130.7(3) . . ?
N1 C1 C6 108.6(3) . . ?
C2 C1 C6 120.7(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.4(3) . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C1 122.0(3) . . ?
N2 C6 C1 106.5(3) . . ?
N2 C6 C5 131.5(3) . . ?
C7 N2 C6 106.2(3) . . ?
C7 N2 C20 130.3(3) . . ?
C6 N2 C20 121.6(3) . . ?
N5 C32 H32A 109.1 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 C33 112.3(3) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.6(3) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113.0(3) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 115.7(3) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.2(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C36 115.2(3) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.4(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.6(3) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C39 C40 C41 113.3(3) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.1(3) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 114.0(4) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
N2 C20 C21 111.9(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C20 C21 C22 115.6(3) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.0(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.8(3) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.3(3) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C24 114.3(3) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(3) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C28 113.1(3) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C27 114.5(3) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C28 C29 C30 112.7(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.0(3) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
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 . . ?

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
Co N4 C19 C18 -8.7(6) . . . . ?
Co N4 C19 C14 172.1(2) . . . . ?
Co N4 C13 N5 -174.1(2) . . . . ?
Co N4 C13 C12 6.8(4) . . . . ?
Co N3 C8 C9 176.9(2) . . . . ?
Co N3 C8 C7 -6.5(3) . . . . ?
Co N1 C1 C2 -25.8(5) . . . . ?
Co N1 C1 C6 154.6(2) . . . . ?
N4 C19 C18 C17 179.5(3) . . . . ?
N4 C19 C14 C15 -179.2(3) . . . . ?
N4 C19 C14 N5 0.8(4) . . . . ?
N4 C13 C12 N3 -5.2(4) . . . . ?
N4 C13 C12 C11 173.9(3) . . . . ?
C19 N4 C13 N5 0.7(4) . . . . ?
C19 N4 C13 C12 -178.4(3) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C19 C14 N5 C13 -0.3(3) . . . . ?
C19 C14 N5 C32 -175.2(3) . . . . ?
C18 C19 C14 C15 1.5(5) . . . . ?
C18 C19 C14 N5 -178.6(3) . . . . ?
C18 C17 C16 C15 0.7(6) . . . . ?
C17 C16 C15 C14 -0.6(5) . . . . ?
C16 C15 C14 C19 -0.5(5) . . . . ?
C16 C15 C14 N5 179.6(3) . . . . ?
C15 C14 N5 C13 179.7(4) . . . . ?
C15 C14 N5 C32 4.8(5) . . . . ?
C14 C19 C18 C17 -1.3(5) . . . . ?
C14 N5 C13 N4 -0.3(4) . . . . ?
C14 N5 C13 C12 178.8(3) . . . . ?
C14 N5 C32 C33 95.6(4) . . . . ?
N5 C13 C12 N3 175.9(3) . . . . ?
N5 C13 C12 C11 -5.1(6) . . . . ?
N5 C32 C33 C34 -66.9(4) . . . . ?
C13 N4 C19 C18 178.3(4) . . . . ?
C13 N4 C19 C14 -0.9(4) . . . . ?
C13 N5 C32 C33 -78.1(4) . . . . ?
C13 C12 N3 Co 1.1(3) . . . . ?
C13 C12 N3 C8 -178.7(3) . . . . ?
C13 C12 C11 C10 -178.0(3) . . . . ?
C12 N3 C8 C9 -3.3(5) . . . . ?
C12 N3 C8 C7 173.3(3) . . . . ?
N3 C12 C11 C10 0.9(5) . . . . ?
N3 C8 C9 C10 1.2(5) . . . . ?
N3 C8 C7 N1 -9.8(4) . . . . ?
N3 C8 C7 N2 172.0(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C8 C7 N1 Co 20.7(3) . . . . ?
C8 C7 N1 C1 -179.0(3) . . . . ?
C8 C7 N2 C6 178.0(3) . . . . ?
C8 C7 N2 C20 -18.0(5) . . . . ?
C9 C8 C7 N1 166.5(3) . . . . ?
C9 C8 C7 N2 -11.7(6) . . . . ?
C9 C10 C11 C12 -2.9(5) . . . . ?
C11 C12 N3 Co -178.0(2) . . . . ?
C11 C12 N3 C8 2.2(5) . . . . ?
C7 C8 C9 C10 -174.7(3) . . . . ?
C7 N1 C1 C2 -179.2(3) . . . . ?
C7 N1 C1 C6 1.1(3) . . . . ?
C7 N2 C20 C21 -82.6(4) . . . . ?
N1 C7 N2 C6 -0.3(4) . . . . ?
N1 C7 N2 C20 163.7(3) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N1 C1 C6 C5 178.5(3) . . . . ?
N1 C1 C6 N2 -1.3(4) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C6 N2 C7 0.9(3) . . . . ?
C1 C6 N2 C20 -164.8(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C1 C6 N2 179.0(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
C4 C5 C6 N2 -178.8(3) . . . . ?
C5 C6 N2 C7 -178.9(3) . . . . ?
C5 C6 N2 C20 15.4(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C6 N2 C20 C21 79.4(4) . . . . ?
N2 C7 N1 Co -160.9(2) . . . . ?
N2 C7 N1 C1 -0.5(4) . . . . ?
N2 C20 C21 C22 58.2(4) . . . . ?
C32 N5 C13 N4 174.3(3) . . . . ?
C32 N5 C13 C12 -6.7(6) . . . . ?
C32 C33 C34 C35 -169.3(3) . . . . ?
C33 C34 C35 C36 -65.2(4) . . . . ?
C34 C35 C36 C37 -172.2(3) . . . . ?
C35 C36 C37 C38 176.4(3) . . . . ?
C36 C37 C38 C39 -178.6(3) . . . . ?
C37 C38 C39 C40 178.7(3) . . . . ?
C38 C39 C40 C41 179.9(3) . . . . ?
C39 C40 C41 C42 -178.7(3) . . . . ?
C40 C41 C42 C43 179.5(4) . . . . ?
C20 C21 C22 C23 170.6(3) . . . . ?
C21 C22 C23 C24 171.5(3) . . . . ?
C22 C23 C24 C25 174.3(3) . . . . ?
C23 C24 C25 C26 173.1(3) . . . . ?
C24 C25 C26 C27 174.3(3) . . . . ?
C25 C26 C27 C28 172.8(3) . . . . ?
C26 C27 C28 C29 171.3(3) . . . . ?
C27 C28 C29 C30 173.4(3) . . . . ?
C28 C29 C30 C31 170.9(3) . . . . ?

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

data_2-100k
_database_code_depnum_ccdc_archive 'CCDC 2025271'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Br2 Co N5'
_chemical_formula_sum            'C35 H45 Br2 Co N5'
_chemical_formula_weight         754.51
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1563(2)
_cell_length_b                   14.2913(2)
_cell_length_c                   14.9077(3)
_cell_angle_alpha                114.1250(10)
_cell_angle_beta                 99.1010(10)
_cell_angle_gamma                101.8280(10)
_cell_volume                     1677.42(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    105943
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.45
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            77279
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.668
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6164
_reflns_number_total             6408
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.136.0 (STOE, 2017)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.2.0 (STOE, 2017)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.9042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.22549(2) 0.61872(2) 0.85450(2) 0.02821(6) Uani 1 1 d . . . . .
Br2 Br 0.17476(2) 0.33003(2) 0.63166(2) 0.02851(6) Uani 1 1 d . . . . .
Co1 Co 0.36582(3) 0.49303(2) 0.77342(2) 0.02187(8) Uani 1 1 d . . . . .
N1 N 0.39450(18) 0.42515(12) 0.87457(11) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.48125(18) 0.30511(12) 0.91031(12) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.57065(17) 0.44463(12) 0.76092(11) 0.0227(3) Uani 1 1 d . . . . .
N4 N 0.48010(17) 0.57445(12) 0.70192(12) 0.0236(3) Uani 1 1 d . . . . .
N5 N 0.65272(17) 0.58819(12) 0.61385(12) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.3056(2) 0.39431(14) 0.93011(14) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.1793(2) 0.42464(16) 0.96133(15) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.140216 0.473822 0.944587 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1134(2) 0.37986(16) 1.01781(15) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.026434 0.398063 1.039420 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1724(3) 0.30817(16) 1.04376(16) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.125387 0.280168 1.083601 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2965(2) 0.27734(16) 1.01303(15) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.336634 0.229153 1.030884 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3600(2) 0.32064(15) 0.95444(14) 0.0264(4) Uani 1 1 d . . . . .
C7 C 0.4962(2) 0.36953(14) 0.86347(14) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.6092(2) 0.38691(14) 0.80731(14) 0.0241(4) Uani 1 1 d . . . . .
C9 C 0.7446(2) 0.35712(15) 0.80418(15) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.770764 0.315667 0.836852 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8402(2) 0.38933(15) 0.75235(15) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.931602 0.368186 0.747539 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8031(2) 0.45229(15) 0.70740(14) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.869365 0.476319 0.673181 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6664(2) 0.47939(14) 0.71367(14) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.6041(2) 0.54788(14) 0.67583(14) 0.0227(4) Uani 1 1 d . . . . .
C14 C 0.5522(2) 0.64396(14) 0.59782(14) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.5456(2) 0.69844(15) 0.53863(14) 0.0258(4) Uani 1 1 d . . . . .
H15 H 0.619030 0.704200 0.501286 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4255(2) 0.74350(15) 0.53767(15) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.414769 0.780105 0.497418 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3191(2) 0.73647(16) 0.59474(15) 0.0281(4) Uani 1 1 d . . . . .
H17 H 0.238673 0.768804 0.592273 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3282(2) 0.68395(15) 0.65426(15) 0.0270(4) Uani 1 1 d . . . . .
H18 H 0.256826 0.680701 0.693548 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4462(2) 0.63582(15) 0.65447(14) 0.0241(4) Uani 1 1 d . . . . .
C20 C 0.5374(2) 0.21113(16) 0.89343(16) 0.0304(4) Uani 1 1 d . . . . .
H20A H 0.545456 0.199402 0.954818 0.037 Uiso 1 1 calc R U . . .
H20B H 0.642102 0.225500 0.882844 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4284(3) 0.10991(16) 0.80071(16) 0.0333(4) Uani 1 1 d . . . . .
H21A H 0.324621 0.095274 0.812550 0.040 Uiso 1 1 calc R U . . .
H21B H 0.467265 0.048269 0.793975 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4125(3) 0.11790(16) 0.70066(16) 0.0348(4) Uani 1 1 d . . . . .
H22A H 0.373751 0.179579 0.707342 0.042 Uiso 1 1 calc R U . . .
H22B H 0.516186 0.132319 0.688641 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3034(3) 0.01682(17) 0.60855(17) 0.0374(5) Uani 1 1 d . . . . .
H23A H 0.344759 -0.044380 0.599179 0.045 Uiso 1 1 calc R U . . .
H23B H 0.200769 0.000175 0.621438 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2844(3) 0.02991(18) 0.51131(17) 0.0399(5) Uani 1 1 d . . . . .
H24A H 0.249696 0.094108 0.522870 0.048 Uiso 1 1 calc R U . . .
H24B H 0.386690 0.042949 0.497119 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1700(3) -0.06614(18) 0.41825(17) 0.0405(5) Uani 1 1 d . . . . .
H25A H 0.068578 -0.080865 0.433199 0.049 Uiso 1 1 calc R U . . .
H25B H 0.206676 -0.129852 0.405023 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1476(3) -0.0507(2) 0.32267(19) 0.0500(6) Uani 1 1 d . . . . .
H26A H 0.121122 0.016970 0.337981 0.060 Uiso 1 1 calc R U . . .
H26B H 0.246766 -0.043220 0.303813 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0226(3) -0.1417(2) 0.23258(19) 0.0492(6) Uani 1 1 d . . . . .
H27A H 0.015915 -0.127535 0.173287 0.074 Uiso 1 1 calc R U . . .
H27B H -0.077096 -0.147521 0.249299 0.074 Uiso 1 1 calc R U . . .
H27C H 0.047899 -0.209141 0.216677 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7893(2) 0.58394(15) 0.57424(14) 0.0247(4) Uani 1 1 d . . . . .
H28A H 0.771617 0.593953 0.511927 0.030 Uiso 1 1 calc R U . . .
H28B H 0.804053 0.512217 0.555099 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9356(2) 0.66995(15) 0.65241(16) 0.0284(4) Uani 1 1 d . . . . .
H29A H 1.025440 0.660542 0.624148 0.034 Uiso 1 1 calc R U . . .
H29B H 0.952640 0.659681 0.714592 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9289(2) 0.78452(16) 0.68204(16) 0.0320(4) Uani 1 1 d . . . . .
H30A H 0.834789 0.792082 0.705601 0.038 Uiso 1 1 calc R U . . .
H30B H 0.918772 0.796050 0.620507 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0705(2) 0.87235(16) 0.76589(16) 0.0312(4) Uani 1 1 d . . . . .
H31A H 1.165082 0.861787 0.744115 0.037 Uiso 1 1 calc R U . . .
H31B H 1.063816 0.943046 0.772508 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0879(2) 0.87513(16) 0.87067(16) 0.0309(4) Uani 1 1 d . . . . .
H32A H 0.987342 0.872971 0.887609 0.037 Uiso 1 1 calc R U . . .
H32B H 1.114160 0.810243 0.867587 0.037 Uiso 1 1 calc R U . . .
C33 C 1.2123(2) 0.97470(17) 0.95531(16) 0.0333(4) Uani 1 1 d . . . . .
H33A H 1.312560 0.976761 0.937949 0.040 Uiso 1 1 calc R U . . .
H33B H 1.185812 1.039395 0.958035 0.040 Uiso 1 1 calc R U . . .
C34 C 1.2320(3) 0.97932(18) 1.06070(17) 0.0380(5) Uani 1 1 d . . . . .
H34A H 1.263819 0.916663 1.059250 0.046 Uiso 1 1 calc R U . . .
H34B H 1.131002 0.974203 1.077159 0.046 Uiso 1 1 calc R U . . .
C35 C 1.3522(3) 1.0823(2) 1.14452(18) 0.0425(5) Uani 1 1 d . . . . .
H35A H 1.453069 1.087092 1.129440 0.064 Uiso 1 1 calc R U . . .
H35B H 1.360442 1.081149 1.210395 0.064 Uiso 1 1 calc R U . . .
H35C H 1.320174 1.144594 1.147467 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.4498(3) . ?
Br2 Co1 2.4674(4) . ?
Co1 N1 2.1115(16) . ?
Co1 N3 2.1372(15) . ?
Co1 N4 2.1102(16) . ?
N1 C1 1.381(2) . ?
N1 C7 1.330(2) . ?
N2 C6 1.389(2) . ?
N2 C7 1.363(2) . ?
N2 C20 1.476(2) . ?
N3 C8 1.339(2) . ?
N3 C12 1.347(2) . ?
N4 C13 1.334(2) . ?
N4 C19 1.384(2) . ?
N5 C13 1.358(2) . ?
N5 C14 1.388(2) . ?
N5 C28 1.467(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C7 C8 1.474(3) . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.477(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.401(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.517(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.510(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.535(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
Br1 Co1 Br2 107.853(13) . . ?
N1 Co1 Br1 100.94(4) . . ?
N1 Co1 Br2 95.57(4) . . ?
N1 Co1 N3 74.51(6) . . ?
N3 Co1 Br1 153.08(4) . . ?
N3 Co1 Br2 99.03(4) . . ?
N4 Co1 Br1 99.24(4) . . ?
N4 Co1 Br2 104.76(4) . . ?
N4 Co1 N1 145.25(6) . . ?
N4 Co1 N3 74.68(6) . . ?
C1 N1 Co1 135.62(12) . . ?
C7 N1 Co1 115.36(12) . . ?
C7 N1 C1 105.69(15) . . ?
C6 N2 C20 121.70(16) . . ?
C7 N2 C6 106.09(15) . . ?
C7 N2 C20 129.37(16) . . ?
C8 N3 Co1 119.52(12) . . ?
C8 N3 C12 120.28(16) . . ?
C12 N3 Co1 119.98(12) . . ?
C13 N4 Co1 116.29(12) . . ?
C13 N4 C19 105.76(15) . . ?
C19 N4 Co1 136.50(12) . . ?
C13 N5 C14 106.82(15) . . ?
C13 N5 C28 129.46(15) . . ?
C14 N5 C28 123.59(15) . . ?
N1 C1 C2 130.45(17) . . ?
N1 C1 C6 109.09(16) . . ?
C2 C1 C6 120.46(18) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.17(18) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.46(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.86(19) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.41(19) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 106.38(16) . . ?
N2 C6 C5 131.02(18) . . ?
C5 C6 C1 122.59(18) . . ?
N1 C7 N2 112.73(16) . . ?
N1 C7 C8 118.01(16) . . ?
N2 C7 C8 129.22(16) . . ?
N3 C8 C7 110.15(15) . . ?
N3 C8 C9 121.33(17) . . ?
C9 C8 C7 128.39(17) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.39(18) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.29(18) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.31(17) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 121.30(17) . . ?
N3 C12 C13 109.87(15) . . ?
C11 C12 C13 128.81(17) . . ?
N4 C13 N5 112.33(16) . . ?
N4 C13 C12 118.44(16) . . ?
N5 C13 C12 129.20(16) . . ?
N5 C14 C15 131.17(17) . . ?
N5 C14 C19 105.99(16) . . ?
C15 C14 C19 122.83(17) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 C14 115.99(17) . . ?
C16 C15 H15 122.0 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.66(18) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.90(18) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.36(18) . . ?
C19 C18 H18 121.3 . . ?
N4 C19 C14 109.08(16) . . ?
N4 C19 C18 130.67(17) . . ?
C18 C19 C14 120.23(17) . . ?
N2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
N2 C20 C21 111.33(16) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.66(17) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.40(18) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.82(18) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.07(19) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.6(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.7(2) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.2 . . ?
N5 C28 H28B 109.2 . . ?
N5 C28 C29 111.92(15) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C28 C29 C30 113.41(16) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C29 C30 C31 114.30(17) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 114.78(17) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.98(17) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.01(18) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 112.77(19) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -20.6(3) . . . . ?
Co1 N1 C1 C6 159.00(14) . . . . ?
Co1 N1 C7 N2 -163.85(12) . . . . ?
Co1 N1 C7 C8 18.0(2) . . . . ?
Co1 N3 C8 C7 -1.4(2) . . . . ?
Co1 N3 C8 C9 -177.63(14) . . . . ?
Co1 N3 C12 C11 177.78(13) . . . . ?
Co1 N3 C12 C13 -0.93(19) . . . . ?
Co1 N4 C13 N5 168.37(12) . . . . ?
Co1 N4 C13 C12 -10.2(2) . . . . ?
Co1 N4 C19 C14 -164.11(14) . . . . ?
Co1 N4 C19 C18 14.3(3) . . . . ?
N1 C1 C2 C3 -179.58(19) . . . . ?
N1 C1 C6 N2 -1.5(2) . . . . ?
N1 C1 C6 C5 177.96(17) . . . . ?
N1 C7 C8 N3 -10.9(2) . . . . ?
N1 C7 C8 C9 165.02(19) . . . . ?
N2 C7 C8 N3 171.29(18) . . . . ?
N2 C7 C8 C9 -12.8(3) . . . . ?
N2 C20 C21 C22 61.2(2) . . . . ?
N3 C8 C9 C10 0.5(3) . . . . ?
N3 C12 C13 N4 7.2(2) . . . . ?
N3 C12 C13 N5 -171.05(17) . . . . ?
N5 C14 C15 C16 178.26(18) . . . . ?
N5 C14 C19 N4 -1.2(2) . . . . ?
N5 C14 C19 C18 -179.88(17) . . . . ?
N5 C28 C29 C30 -62.6(2) . . . . ?
C1 N1 C7 N2 -1.2(2) . . . . ?
C1 N1 C7 C8 -179.36(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C1 C6 N2 178.13(17) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N2 -178.6(2) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C6 N2 C7 N1 0.3(2) . . . . ?
C6 N2 C7 C8 178.18(18) . . . . ?
C6 N2 C20 C21 77.1(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C7 N1 C1 C2 -178.0(2) . . . . ?
C7 N1 C1 C6 1.6(2) . . . . ?
C7 N2 C6 C1 0.8(2) . . . . ?
C7 N2 C6 C5 -178.6(2) . . . . ?
C7 N2 C20 C21 -81.0(2) . . . . ?
C7 C8 C9 C10 -174.99(18) . . . . ?
C8 N3 C12 C11 3.1(3) . . . . ?
C8 N3 C12 C13 -175.56(16) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C12 -1.6(3) . . . . ?
C10 C11 C12 N3 -0.8(3) . . . . ?
C10 C11 C12 C13 177.61(18) . . . . ?
C11 C12 C13 N4 -171.38(18) . . . . ?
C11 C12 C13 N5 10.4(3) . . . . ?
C12 N3 C8 C7 173.26(15) . . . . ?
C12 N3 C8 C9 -3.0(3) . . . . ?
C13 N4 C19 C14 0.9(2) . . . . ?
C13 N4 C19 C18 179.3(2) . . . . ?
C13 N5 C14 C15 -178.12(19) . . . . ?
C13 N5 C14 C19 1.12(19) . . . . ?
C13 N5 C28 C29 -81.1(2) . . . . ?
C14 N5 C13 N4 -0.6(2) . . . . ?
C14 N5 C13 C12 177.72(17) . . . . ?
C14 N5 C28 C29 94.3(2) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 C14 C19 N4 178.07(17) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 N4 -176.75(19) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
C19 N4 C13 N5 -0.2(2) . . . . ?
C19 N4 C13 C12 -178.69(16) . . . . ?
C19 C14 C15 C16 -0.9(3) . . . . ?
C20 N2 C6 C1 -161.81(17) . . . . ?
C20 N2 C6 C5 18.8(3) . . . . ?
C20 N2 C7 N1 161.02(18) . . . . ?
C20 N2 C7 C8 -21.1(3) . . . . ?
C20 C21 C22 C23 -179.88(18) . . . . ?
C21 C22 C23 C24 177.18(19) . . . . ?
C22 C23 C24 C25 -176.8(2) . . . . ?
C23 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 C27 -174.4(2) . . . . ?
C28 N5 C13 N4 175.33(17) . . . . ?
C28 N5 C13 C12 -6.3(3) . . . . ?
C28 N5 C14 C15 5.6(3) . . . . ?
C28 N5 C14 C19 -175.12(16) . . . . ?
C28 C29 C30 C31 176.16(17) . . . . ?
C29 C30 C31 C32 -66.9(2) . . . . ?
C30 C31 C32 C33 -169.93(17) . . . . ?
C31 C32 C33 C34 -179.94(18) . . . . ?
C32 C33 C34 C35 -177.40(18) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2025273'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 Cl2 Co N5'
_chemical_formula_sum            'C43 H61 Cl2 Co N5'
_chemical_formula_weight         777.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7609(6)
_cell_length_b                   14.5870(10)
_cell_length_c                   16.6456(12)
_cell_angle_alpha                95.622(2)
_cell_angle_beta                 101.075(2)
_cell_angle_gamma                99.327(2)
_cell_volume                     2041.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30682
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24808
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.427
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Unknown
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6993
_reflns_number_total             7145
_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       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011  (Burla et al.,  2007)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.9449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C9(H9), C10(H10), C11(H11), C2(H2),
 C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co Co 0.65375(2) 0.74295(2) 0.50872(2) 0.01567(7) Uani 1 1 d . . . . .
Cl1 Cl 0.79079(4) 0.70004(2) 0.41076(2) 0.02111(9) Uani 1 1 d . . . . .
Cl2 Cl 0.80526(4) 0.81430(2) 0.63646(2) 0.02083(9) Uani 1 1 d . . . . .
N4 N 0.56813(13) 0.85428(8) 0.45246(7) 0.0185(2) Uani 1 1 d . . . . .
C19 C 0.61864(16) 0.92273(9) 0.40677(8) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.76751(17) 0.95031(10) 0.38869(9) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.854010 0.921154 0.408862 0.027 Uiso 1 1 calc R U . . .
C17 C 0.78378(18) 1.02152(10) 0.34040(9) 0.0246(3) Uani 1 1 d . . . . .
H17 H 0.883183 1.041606 0.326729 0.029 Uiso 1 1 calc R U . . .
C16 C 0.65533(18) 1.06493(10) 0.31102(9) 0.0244(3) Uani 1 1 d . . . . .
H16 H 0.670486 1.113199 0.277378 0.029 Uiso 1 1 calc R U . . .
C15 C 0.50813(17) 1.03986(10) 0.32938(9) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.422446 1.069955 0.309916 0.026 Uiso 1 1 calc R U . . .
C14 C 0.49270(16) 0.96756(9) 0.37830(8) 0.0184(3) Uani 1 1 d . . . . .
N5 N 0.36535(13) 0.92516(8) 0.40833(7) 0.0174(2) Uani 1 1 d . . . . .
C13 C 0.41744(16) 0.85787(9) 0.45229(8) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.33215(16) 0.79365(9) 0.49918(8) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.42287(13) 0.73352(8) 0.52920(7) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.36943(16) 0.66890(9) 0.57404(8) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.22128(16) 0.66513(10) 0.59395(9) 0.0210(3) Uani 1 1 d . . . . .
H9 H 0.184741 0.620490 0.627136 0.025 Uiso 1 1 calc R U . . .
C10 C 0.12863(16) 0.72782(10) 0.56430(9) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.028076 0.727063 0.577985 0.027 Uiso 1 1 calc R U . . .
C11 C 0.18153(16) 0.79171(10) 0.51479(9) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.116612 0.833041 0.492131 0.025 Uiso 1 1 calc R U . . .
C7 C 0.48304(16) 0.60508(9) 0.59254(8) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.60436(13) 0.61161(8) 0.55528(7) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.68777(16) 0.54346(9) 0.58184(8) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.82679(16) 0.52013(10) 0.56322(9) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.879890 0.552538 0.526722 0.025 Uiso 1 1 calc R U . . .
C3 C 0.88395(17) 0.44801(10) 0.60004(9) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.979408 0.431390 0.589519 0.028 Uiso 1 1 calc R U . . .
C4 C 0.80345(19) 0.39869(10) 0.65282(9) 0.0252(3) Uani 1 1 d . . . . .
H4 H 0.845454 0.348985 0.676449 0.030 Uiso 1 1 calc R U . . .
C5 C 0.66516(18) 0.42045(10) 0.67126(9) 0.0232(3) Uani 1 1 d . . . . .
H5 H 0.610424 0.386654 0.706392 0.028 Uiso 1 1 calc R U . . .
C6 C 0.61038(16) 0.49485(9) 0.63541(8) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.47959(14) 0.53547(8) 0.64176(7) 0.0177(2) Uani 1 1 d . . . . .
C32 C 0.20437(16) 0.94594(10) 0.38659(9) 0.0193(3) Uani 1 1 d . . . . .
H32A H 0.211062 1.009595 0.370034 0.023 Uiso 1 1 calc R U . . .
H32B H 0.156612 0.945447 0.435870 0.023 Uiso 1 1 calc R U . . .
C33 C 0.09716(17) 0.87518(10) 0.31613(9) 0.0217(3) Uani 1 1 d . . . . .
H33A H 0.095298 0.811244 0.331594 0.026 Uiso 1 1 calc R U . . .
H33B H -0.012081 0.887681 0.308753 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1505(2) 0.87889(12) 0.23451(10) 0.0304(3) Uani 1 1 d . . . . .
H34A H 0.249339 0.853366 0.238372 0.036 Uiso 1 1 calc R U . . .
H34B H 0.174632 0.945165 0.225075 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0271(2) 0.82391(12) 0.16037(10) 0.0317(4) Uani 1 1 d . . . . .
H35A H -0.073086 0.847516 0.158792 0.038 Uiso 1 1 calc R U . . .
H35B H 0.063617 0.837343 0.109310 0.038 Uiso 1 1 calc R U . . .
C36 C -0.00773(19) 0.71773(11) 0.15948(9) 0.0275(3) Uani 1 1 d . . . . .
H36A H -0.057209 0.702904 0.206497 0.033 Uiso 1 1 calc R U . . .
H36B H 0.092919 0.693878 0.166561 0.033 Uiso 1 1 calc R U . . .
C37 C -0.11796(19) 0.66845(11) 0.07892(9) 0.0279(3) Uani 1 1 d . . . . .
H37A H -0.219758 0.690860 0.073721 0.033 Uiso 1 1 calc R U . . .
H37B H -0.070606 0.687169 0.032208 0.033 Uiso 1 1 calc R U . . .
C38 C -0.15174(19) 0.56169(11) 0.07120(9) 0.0281(3) Uani 1 1 d . . . . .
H38A H -0.202001 0.542238 0.116784 0.034 Uiso 1 1 calc R U . . .
H38B H -0.050466 0.538628 0.076882 0.034 Uiso 1 1 calc R U . . .
C39 C -0.25995(19) 0.51667(11) -0.01125(10) 0.0283(3) Uani 1 1 d . . . . .
H39A H -0.360828 0.540139 -0.016519 0.034 Uiso 1 1 calc R U . . .
H39B H -0.209597 0.537107 -0.056505 0.034 Uiso 1 1 calc R U . . .
C40 C -0.2966(2) 0.40994(11) -0.02223(9) 0.0286(3) Uani 1 1 d . . . . .
H40A H -0.347537 0.389280 0.022782 0.034 Uiso 1 1 calc R U . . .
H40B H -0.195950 0.386247 -0.017018 0.034 Uiso 1 1 calc R U . . .
C41 C -0.4044(2) 0.36643(11) -0.10494(10) 0.0300(3) Uani 1 1 d . . . . .
H41A H -0.504104 0.391219 -0.110567 0.036 Uiso 1 1 calc R U . . .
H41B H -0.352455 0.386236 -0.149861 0.036 Uiso 1 1 calc R U . . .
C42 C -0.4443(2) 0.25981(11) -0.11591(10) 0.0332(4) Uani 1 1 d . . . . .
H42A H -0.497105 0.239920 -0.071291 0.040 Uiso 1 1 calc R U . . .
H42B H -0.344694 0.234935 -0.109983 0.040 Uiso 1 1 calc R U . . .
C43 C -0.5511(2) 0.21699(13) -0.19891(12) 0.0437(4) Uani 1 1 d . . . . .
H43A H -0.496293 0.231994 -0.243377 0.066 Uiso 1 1 calc R U . . .
H43B H -0.648822 0.242627 -0.206120 0.066 Uiso 1 1 calc R U . . .
H43C H -0.576867 0.148796 -0.200656 0.066 Uiso 1 1 calc R U . . .
C20 C 0.38996(17) 0.51793(10) 0.70674(9) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.376381 0.450560 0.713323 0.025 Uiso 1 1 calc R U . . .
H20B H 0.283477 0.533403 0.689870 0.025 Uiso 1 1 calc R U . . .
C21 C 0.47395(19) 0.57623(10) 0.78936(9) 0.0247(3) Uani 1 1 d . . . . .
H21A H 0.575227 0.555261 0.808364 0.030 Uiso 1 1 calc R U . . .
H21B H 0.407899 0.563016 0.830392 0.030 Uiso 1 1 calc R U . . .
C22 C 0.50893(19) 0.68235(10) 0.78834(9) 0.0248(3) Uani 1 1 d . . . . .
H22A H 0.589591 0.697541 0.755013 0.030 Uiso 1 1 calc R U . . .
H22B H 0.411331 0.702920 0.761817 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5687(2) 0.73556(10) 0.87529(9) 0.0271(3) Uani 1 1 d . . . . .
H23A H 0.481825 0.727104 0.905685 0.033 Uiso 1 1 calc R U . . .
H23B H 0.655709 0.707618 0.904444 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6281(2) 0.84008(11) 0.87795(9) 0.0280(3) Uani 1 1 d . . . . .
H24A H 0.720793 0.848969 0.851694 0.034 Uiso 1 1 calc R U . . .
H24B H 0.544127 0.867540 0.845428 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6751(2) 0.89213(11) 0.96540(10) 0.0298(3) Uani 1 1 d . . . . .
H25A H 0.579856 0.887378 0.989672 0.036 Uiso 1 1 calc R U . . .
H25B H 0.751537 0.860574 0.999003 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7482(2) 0.99507(11) 0.97144(10) 0.0326(4) Uani 1 1 d . . . . .
H26A H 0.674686 1.026018 0.935265 0.039 Uiso 1 1 calc R U . . .
H26B H 0.847321 0.999892 0.950578 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7851(2) 1.04724(11) 1.05869(10) 0.0320(4) Uani 1 1 d . . . . .
H27A H 0.684950 1.046878 1.077948 0.038 Uiso 1 1 calc R U . . .
H27B H 0.851938 1.013529 1.095807 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8695(2) 1.14787(11) 1.06515(10) 0.0348(4) Uani 1 1 d . . . . .
H28A H 0.974000 1.147445 1.050798 0.042 Uiso 1 1 calc R U . . .
H28B H 0.807727 1.179210 1.023542 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8949(2) 1.20550(11) 1.14865(10) 0.0327(4) Uani 1 1 d . . . . .
H29A H 0.950080 1.172474 1.191276 0.039 Uiso 1 1 calc R U . . .
H29B H 0.790657 1.211127 1.161348 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9914(2) 1.30331(12) 1.15285(11) 0.0379(4) Uani 1 1 d . . . . .
H30A H 1.100215 1.297523 1.147681 0.046 Uiso 1 1 calc R U . . .
H30B H 0.944302 1.332590 1.105175 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0001(3) 1.36669(13) 1.23068(12) 0.0437(4) Uani 1 1 d . . . . .
H31A H 1.068422 1.426840 1.230343 0.066 Uiso 1 1 calc R U . . .
H31B H 1.043814 1.337603 1.278429 0.066 Uiso 1 1 calc R U . . .
H31C H 0.893673 1.377098 1.234186 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co Cl1 2.2996(4) . ?
Co Cl2 2.3239(4) . ?
Co N4 2.1213(12) . ?
Co N3 2.1000(11) . ?
Co N1 2.1469(11) . ?
N4 C19 1.3806(18) . ?
N4 C13 1.3292(18) . ?
C19 C18 1.399(2) . ?
C19 C14 1.4012(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.409(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(2) . ?
C14 N5 1.3887(18) . ?
N5 C13 1.3656(18) . ?
N5 C32 1.4751(17) . ?
C13 C12 1.4783(19) . ?
C12 N3 1.3454(18) . ?
C12 C11 1.389(2) . ?
N3 C8 1.3394(18) . ?
C8 C9 1.394(2) . ?
C8 C7 1.4801(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C7 N1 1.3250(18) . ?
C7 N2 1.3658(18) . ?
N1 C1 1.3839(17) . ?
C1 C2 1.398(2) . ?
C1 C6 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 N2 1.3891(18) . ?
N2 C20 1.4722(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5324(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.522(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.528(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.522(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.523(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.520(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.510(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.498(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
Cl1 Co Cl2 116.336(15) . . ?
N4 Co Cl1 97.05(3) . . ?
N4 Co Cl2 104.30(3) . . ?
N4 Co N1 148.83(4) . . ?
N3 Co Cl1 141.70(3) . . ?
N3 Co Cl2 101.82(3) . . ?
N3 Co N4 75.59(4) . . ?
N3 Co N1 74.97(4) . . ?
N1 Co Cl1 99.65(3) . . ?
N1 Co Cl2 91.57(3) . . ?
C19 N4 Co 138.38(9) . . ?
C13 N4 Co 115.17(9) . . ?
C13 N4 C19 106.08(11) . . ?
N4 C19 C18 130.06(13) . . ?
N4 C19 C14 109.04(12) . . ?
C18 C19 C14 120.90(13) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.40(13) . . ?
C17 C18 H18 121.3 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.09(14) . . ?
C16 C17 H17 119.5 . . ?
C17 C16 H16 118.8 . . ?
C15 C16 C17 122.41(14) . . ?
C15 C16 H16 118.8 . . ?
C16 C15 H15 122.0 . . ?
C16 C15 C14 116.10(13) . . ?
C14 C15 H15 121.9 . . ?
C15 C14 C19 122.09(13) . . ?
N5 C14 C19 106.14(12) . . ?
N5 C14 C15 131.77(13) . . ?
C14 N5 C32 123.80(11) . . ?
C13 N5 C14 106.46(11) . . ?
C13 N5 C32 129.43(12) . . ?
N4 C13 N5 112.28(12) . . ?
N4 C13 C12 118.39(12) . . ?
N5 C13 C12 129.31(12) . . ?
N3 C12 C13 110.54(12) . . ?
N3 C12 C11 121.16(13) . . ?
C11 C12 C13 128.28(13) . . ?
C12 N3 Co 119.90(9) . . ?
C8 N3 Co 119.24(9) . . ?
C8 N3 C12 120.84(12) . . ?
N3 C8 C9 120.76(12) . . ?
N3 C8 C7 110.81(11) . . ?
C9 C8 C7 128.35(13) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.53(13) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.43(13) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.16(13) . . ?
C10 C11 H11 120.9 . . ?
N1 C7 C8 117.96(12) . . ?
N1 C7 N2 112.82(12) . . ?
N2 C7 C8 129.18(12) . . ?
C7 N1 Co 113.18(9) . . ?
C7 N1 C1 105.82(11) . . ?
C1 N1 Co 137.05(9) . . ?
N1 C1 C2 130.35(13) . . ?
N1 C1 C6 108.93(12) . . ?
C2 C1 C6 120.72(13) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.35(13) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.32(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.97(13) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.31(14) . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C1 122.29(13) . . ?
N2 C6 C1 106.44(12) . . ?
N2 C6 C5 131.26(13) . . ?
C7 N2 C6 105.97(11) . . ?
C7 N2 C20 130.18(12) . . ?
C6 N2 C20 122.02(12) . . ?
N5 C32 H32A 109.1 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 C33 112.41(11) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.06(12) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.40(13) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 115.71(14) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.72(13) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C36 115.01(13) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.44(13) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.50(13) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.66(13) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.10(14) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C41 C42 C43 113.71(14) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
N2 C20 C21 111.64(11) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C20 C21 C22 115.47(12) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.75(12) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.31(12) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.87(13) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C24 114.59(13) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.77(14) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.35(14) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C27 115.43(14) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C28 C29 C30 112.73(14) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.08(15) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
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 . . ?

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
Co N4 C19 C18 -9.2(2) . . . . ?
Co N4 C19 C14 171.81(10) . . . . ?
Co N4 C13 N5 -174.04(8) . . . . ?
Co N4 C13 C12 7.52(15) . . . . ?
Co N3 C8 C9 175.27(10) . . . . ?
Co N3 C8 C7 -7.66(14) . . . . ?
Co N1 C1 C2 -24.1(2) . . . . ?
Co N1 C1 C6 155.75(10) . . . . ?
N4 C19 C18 C17 179.62(14) . . . . ?
N4 C19 C14 C15 -179.41(12) . . . . ?
N4 C19 C14 N5 0.45(15) . . . . ?
N4 C13 C12 N3 -6.01(17) . . . . ?
N4 C13 C12 C11 172.64(13) . . . . ?
C19 N4 C13 N5 0.29(15) . . . . ?
C19 N4 C13 C12 -178.14(11) . . . . ?
C19 C18 C17 C16 0.4(2) . . . . ?
C19 C14 N5 C13 -0.27(14) . . . . ?
C19 C14 N5 C32 -174.44(12) . . . . ?
C18 C19 C14 C15 1.5(2) . . . . ?
C18 C19 C14 N5 -178.68(12) . . . . ?
C18 C17 C16 C15 0.8(2) . . . . ?
C17 C16 C15 C14 -0.8(2) . . . . ?
C16 C15 C14 C19 -0.3(2) . . . . ?
C16 C15 C14 N5 179.87(14) . . . . ?
C15 C14 N5 C13 179.57(14) . . . . ?
C15 C14 N5 C32 5.4(2) . . . . ?
C14 C19 C18 C17 -1.4(2) . . . . ?
C14 N5 C13 N4 -0.01(15) . . . . ?
C14 N5 C13 C12 178.21(13) . . . . ?
C14 N5 C32 C33 96.54(15) . . . . ?
N5 C13 C12 N3 175.86(13) . . . . ?
N5 C13 C12 C11 -5.5(2) . . . . ?
N5 C32 C33 C34 -65.56(16) . . . . ?
C13 N4 C19 C18 178.57(14) . . . . ?
C13 N4 C19 C14 -0.46(15) . . . . ?
C13 N5 C32 C33 -76.22(17) . . . . ?
C13 C12 N3 Co 1.58(14) . . . . ?
C13 C12 N3 C8 179.82(11) . . . . ?
C13 C12 C11 C10 -176.65(13) . . . . ?
C12 N3 C8 C9 -2.98(19) . . . . ?
C12 N3 C8 C7 174.08(11) . . . . ?
N3 C12 C11 C10 1.9(2) . . . . ?
N3 C8 C9 C10 1.9(2) . . . . ?
N3 C8 C7 N1 -8.60(17) . . . . ?
N3 C8 C7 N2 174.03(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C8 C7 N1 Co 19.81(14) . . . . ?
C8 C7 N1 C1 -178.59(11) . . . . ?
C8 C7 N2 C6 177.81(13) . . . . ?
C8 C7 N2 C20 -17.7(2) . . . . ?
C9 C8 C7 N1 168.18(13) . . . . ?
C9 C8 C7 N2 -9.2(2) . . . . ?
C9 C10 C11 C12 -2.9(2) . . . . ?
C11 C12 N3 Co -177.18(10) . . . . ?
C11 C12 N3 C8 1.06(19) . . . . ?
C7 C8 C9 C10 -174.61(13) . . . . ?
C7 N1 C1 C2 -178.93(14) . . . . ?
C7 N1 C1 C6 0.95(14) . . . . ?
C7 N2 C20 C21 -83.43(17) . . . . ?
N1 C7 N2 C6 0.33(15) . . . . ?
N1 C7 N2 C20 164.80(13) . . . . ?
N1 C1 C2 C3 179.57(13) . . . . ?
N1 C1 C6 C5 178.83(12) . . . . ?
N1 C1 C6 N2 -0.76(15) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C6 N2 C7 0.27(14) . . . . ?
C1 C6 N2 C20 -165.76(12) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C2 C1 C6 N2 179.13(12) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C1 1.7(2) . . . . ?
C4 C5 C6 N2 -178.78(14) . . . . ?
C5 C6 N2 C7 -179.26(14) . . . . ?
C5 C6 N2 C20 14.7(2) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C6 N2 C20 C21 78.89(16) . . . . ?
N2 C7 N1 Co -162.40(9) . . . . ?
N2 C7 N1 C1 -0.80(15) . . . . ?
N2 C20 C21 C22 56.87(17) . . . . ?
C32 N5 C13 N4 173.72(12) . . . . ?
C32 N5 C13 C12 -8.1(2) . . . . ?
C32 C33 C34 C35 -167.98(13) . . . . ?
C33 C34 C35 C36 -66.35(19) . . . . ?
C34 C35 C36 C37 -173.69(14) . . . . ?
C35 C36 C37 C38 176.93(14) . . . . ?
C36 C37 C38 C39 -178.92(13) . . . . ?
C37 C38 C39 C40 179.68(13) . . . . ?
C38 C39 C40 C41 -179.86(13) . . . . ?
C39 C40 C41 C42 -178.91(14) . . . . ?
C40 C41 C42 C43 -179.61(15) . . . . ?
C20 C21 C22 C23 171.04(13) . . . . ?
C21 C22 C23 C24 171.60(13) . . . . ?
C22 C23 C24 C25 175.64(14) . . . . ?
C23 C24 C25 C26 175.02(14) . . . . ?
C24 C25 C26 C27 176.50(15) . . . . ?
C25 C26 C27 C28 175.56(15) . . . . ?
C26 C27 C28 C29 174.36(15) . . . . ?
C27 C28 C29 C30 175.52(15) . . . . ?
C28 C29 C30 C31 172.11(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
