#------------------------------------------------------------------------------
#$Date: 2020-12-29 22:22:40 +0200 (Tue, 29 Dec 2020) $
#$Revision: 260197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4350785
loop_
_publ_author_name
'Rajak, Sanil'
Chair,Khaoula
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Amidine/Amidinate Cobalt Complexes: One-Pot Synthesis, Mechanism, and
 Photocatalytic Application for Hydrogen Production
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14910
_journal_page_last               14919
_journal_paper_doi               10.1021/acs.inorgchem.0c01495
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety
'2(C30 H25 Co N14), 4(Cl O4), 4(C4 H8 O2), C7 H5 N'
_chemical_formula_sum            'C83 H87 Cl4 Co2 N29 O24'
_chemical_formula_weight         2134.47
_chemical_name_systematic
;
N'-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]benzenecarboximidamide)
-(N-[4-amino-6-(pyridin-2-yl)-1,3,5-triazin-2-yl]benzenecarboximidamido)-cobalt 
diperchlorate benzonitrile ethyl acetate solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5415(3)
_cell_length_b                   16.9560(4)
_cell_length_c                   23.1839(6)
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.673
_cell_measurement_theta_min      2.845
_cell_volume                     4759.0(2)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.749
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1164 before and 0.0542 after correction. 
The Ratio of minimum to maximum transmission is 0.7228. 
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            'clear light Orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2204
_exptl_crystal_recrystallization_method 'crystallised from AcOEt/Cyanobenzene'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         10955
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0474
_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)+(0.0797P)²+4.0035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10228
_reflns_number_total             10955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4350785.cif
_cod_data_source_block           4350785
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_crystal_colour_primary' value 'Orange' was changed
to 'orange' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 

 The Wrong Structure and associated hkl file was deposited. Replaced
 with the correct structure as published ...
;
_cod_database_code               4350785
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58599(2) 0.61228(2) 0.32824(2) 0.01557(9) Uani 1 1 d . . . . .
N1 N 0.72201(13) 0.66884(9) 0.32722(7) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.74625(19) 0.74474(12) 0.34069(11) 0.0295(4) Uani 1 1 d . . . . .
H1 H 0.694583 0.776516 0.353663 0.035 Uiso 1 1 calc R . . . .
C2 C 0.8443(2) 0.77800(13) 0.33622(12) 0.0350(5) Uani 1 1 d . . . . .
H2 H 0.859070 0.832100 0.345675 0.042 Uiso 1 1 calc R . . . .
N2 N 0.65543(13) 0.52823(9) 0.29795(7) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.92096(18) 0.73238(13) 0.31795(11) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.989451 0.754239 0.315612 0.039 Uiso 1 1 calc R . . . .
N3 N 0.67399(14) 0.40111(9) 0.26174(7) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.89569(17) 0.65392(12) 0.30307(10) 0.0271(4) Uani 1 1 d . . . . .
H4 H 0.946193 0.621175 0.289962 0.033 Uiso 1 1 calc R . . . .
N4 N 0.81955(13) 0.49498(10) 0.27044(8) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.79561(16) 0.62462(11) 0.30778(9) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.82790(17) 0.37192(12) 0.22986(10) 0.0303(4) Uani 1 1 d . . . . .
N6 N 0.51464(14) 0.42954(9) 0.28686(8) 0.0217(3) Uani 1 1 d . . . . .
C6 C 0.75704(15) 0.54355(11) 0.29086(8) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.77125(16) 0.42320(11) 0.25374(9) 0.0221(4) Uani 1 1 d . . . . .
N7 N 0.46037(13) 0.54935(9) 0.32467(7) 0.0192(3) Uani 1 1 d . . . . .
N8 N 0.64231(13) 0.58001(9) 0.41249(7) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.61307(15) 0.45443(11) 0.28273(8) 0.0185(3) Uani 1 1 d . . . . .
N9 N 0.52681(13) 0.69769(9) 0.36319(7) 0.0181(3) Uani 1 1 d . . . . .
C9 C 0.69259(17) 0.51197(12) 0.43317(9) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.711409 0.476228 0.405844 0.031 Uiso 1 1 calc R . . . .
C10 C 0.71792(19) 0.49230(14) 0.49341(10) 0.0320(5) Uani 1 1 d . . . . .
H10 H 0.752200 0.443291 0.506838 0.038 Uiso 1 1 calc R . . . .
N10 N 0.52492(15) 0.75515(10) 0.45607(7) 0.0258(4) Uani 1 1 d . . . . .
C11 C 0.6928(2) 0.54472(15) 0.53366(10) 0.0366(5) Uani 1 1 d . . . . .
H11 H 0.710535 0.532529 0.575072 0.044 Uiso 1 1 calc R . . . .
N11 N 0.42351(16) 0.81401(10) 0.36365(8) 0.0257(4) Uani 1 1 d . . . . .
C12 C 0.6412(2) 0.61543(14) 0.51264(10) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.623531 0.652645 0.539357 0.038 Uiso 1 1 calc R . . . .
N12 N 0.4327(2) 0.87329(12) 0.45329(9) 0.0353(5) Uani 1 1 d . . . . .
N13 N 0.42550(14) 0.75897(10) 0.27507(7) 0.0202(3) Uani 1 1 d . . . . .
C13 C 0.61609(16) 0.63045(12) 0.45197(9) 0.0227(4) Uani 1 1 d . . . . .
N14 N 0.51743(13) 0.64957(10) 0.24980(7) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.46082(18) 0.81395(12) 0.42369(9) 0.0260(4) Uani 1 1 d . . . . .
C15 C 0.46001(16) 0.75642(11) 0.33578(8) 0.0193(3) Uani 1 1 d . . . . .
C16 C 0.44993(15) 0.70790(11) 0.23496(8) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.38927(18) 0.72554(11) 0.17181(8) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.27748(19) 0.74485(14) 0.15899(10) 0.0312(5) Uani 1 1 d . . . . .
H18 H 0.240726 0.745539 0.190001 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2200(2) 0.76308(17) 0.10082(12) 0.0458(6) Uani 1 1 d . . . . .
H19 H 0.143498 0.775235 0.091853 0.055 Uiso 1 1 calc R . . . .
C20 C 0.2741(3) 0.76356(17) 0.05589(11) 0.0494(7) Uani 1 1 d . . . . .
H20 H 0.234802 0.777015 0.016259 0.059 Uiso 1 1 calc R . . . .
C21 C 0.3851(3) 0.74452(15) 0.06842(10) 0.0432(6) Uani 1 1 d . . . . .
H21 H 0.421808 0.745363 0.037406 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4432(2) 0.72409(12) 0.12639(9) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.518828 0.709349 0.134792 0.036 Uiso 1 1 calc R . . . .
C23 C 0.44420(15) 0.47659(11) 0.30613(8) 0.0193(3) Uani 1 1 d . . . . .
C24 C 0.33690(16) 0.43821(11) 0.30676(9) 0.0215(4) Uani 1 1 d . . . . .
C25 C 0.23924(17) 0.48129(12) 0.29735(9) 0.0250(4) Uani 1 1 d . . . . .
H25 H 0.239149 0.536126 0.288927 0.030 Uiso 1 1 calc R . . . .
C26 C 0.14165(17) 0.44406(14) 0.30026(11) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.075192 0.473592 0.293722 0.037 Uiso 1 1 calc R . . . .
C27 C 0.1413(2) 0.36437(15) 0.31263(12) 0.0373(5) Uani 1 1 d . . . . .
H27 H 0.074688 0.339273 0.314778 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2380(2) 0.32101(14) 0.32190(13) 0.0390(5) Uani 1 1 d . . . . .
H28 H 0.237836 0.266329 0.330828 0.047 Uiso 1 1 calc R . . . .
C29 C 0.33514(19) 0.35755(13) 0.31813(11) 0.0316(5) Uani 1 1 d . . . . .
H29 H 0.400789 0.327362 0.323340 0.038 Uiso 1 1 calc R . . . .
C00R C 0.55235(16) 0.69999(11) 0.42389(8) 0.0213(4) Uani 1 1 d . . . . .
Cl1 Cl 0.21570(4) 0.67093(3) 0.37169(2) 0.03123(13) Uani 1 1 d . . . . .
O1 O 0.32396(14) 0.63671(12) 0.39469(9) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.13566(17) 0.61539(13) 0.37978(13) 0.0601(6) Uani 1 1 d . . . . .
O3 O 0.1990(2) 0.68770(13) 0.30942(9) 0.0570(6) Uani 1 1 d . . . . .
O4 O 0.2075(2) 0.74263(14) 0.40202(11) 0.0598(6) Uani 1 1 d . . . . .
Cl2 Cl 0.64725(5) 0.56388(3) 0.12576(2) 0.03331(13) Uani 1 1 d . . . . .
O5 O 0.71530(16) 0.49815(11) 0.11990(9) 0.0444(4) Uani 1 1 d . . . . .
O6 O 0.5768(2) 0.54104(12) 0.16314(9) 0.0511(5) Uani 1 1 d . . . . .
O7 O 0.5799(2) 0.5850(2) 0.06932(10) 0.0836(10) Uani 1 1 d . . . . .
O8 O 0.7129(2) 0.62739(14) 0.15507(17) 0.0834(9) Uani 1 1 d . . . . .
O30 O 0.96310(19) 0.53183(13) 0.11197(10) 0.0549(5) Uani 1 1 d . . . . .
C31 C 0.9939(3) 0.6576(2) 0.15954(18) 0.0677(9) Uani 1 1 d . . . . .
H31A H 0.919061 0.675990 0.140054 0.101 Uiso 1 1 calc GR . . . .
H31B H 1.042626 0.668357 0.133628 0.101 Uiso 1 1 calc GR . . . .
H31C H 1.021462 0.685183 0.197655 0.101 Uiso 1 1 calc GR . . . .
O31 O 0.98000(16) 0.41843(12) 0.16082(10) 0.0478(5) Uani 1 1 d . . . . .
C32 C 0.9915(3) 0.5735(2) 0.17030(15) 0.0589(8) Uani 1 1 d . . . . .
H32A H 0.935900 0.561440 0.192476 0.071 Uiso 1 1 calc R . . . .
H32B H 1.064641 0.555674 0.194651 0.071 Uiso 1 1 calc R . . . .
C33 C 0.9575(2) 0.45376(17) 0.11444(14) 0.0470(6) Uani 1 1 d . . . . .
C34 C 0.9186(5) 0.4158(2) 0.05495(19) 0.0849(14) Uani 1 1 d . . . . .
H34A H 0.838545 0.422827 0.040002 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.935954 0.359354 0.058519 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.955602 0.440102 0.027062 0.127 Uiso 1 1 calc GR . . . .
C50A C 0.2108(5) 0.3550(4) -0.0035(2) 0.0706(9) Uani 0.757(3) 1 d D U P A 1
H50A H 0.258917 0.313891 -0.012521 0.106 Uiso 0.757(3) 1 calc GR . P A 1
H50B H 0.188086 0.390856 -0.037640 0.106 Uiso 0.757(3) 1 calc GR . P A 1
H50C H 0.145207 0.330540 0.004442 0.106 Uiso 0.757(3) 1 calc GR . P A 1
C51A C 0.2708(5) 0.3995(3) 0.0494(3) 0.0719(8) Uani 0.757(3) 1 d D U P A 1
O52A O 0.3400(4) 0.3750(2) 0.09013(18) 0.0746(7) Uani 0.757(3) 1 d D U P A 1
O53A O 0.2455(4) 0.4735(2) 0.04538(19) 0.0860(10) Uani 0.757(3) 1 d D U P A 1
C54A C 0.3084(6) 0.5246(4) 0.0916(3) 0.0803(11) Uani 0.757(3) 1 d D U P A 1
H54A H 0.295431 0.580095 0.078392 0.096 Uiso 0.757(3) 1 calc R . P A 1
H54B H 0.388000 0.513307 0.097865 0.096 Uiso 0.757(3) 1 calc R . P A 1
C55A C 0.2777(5) 0.5144(4) 0.1514(3) 0.0808(10) Uani 0.757(3) 1 d D U P A 1
H55A H 0.197421 0.518827 0.144565 0.121 Uiso 0.757(3) 1 calc GR . P A 1
H55B H 0.314064 0.555465 0.179400 0.121 Uiso 0.757(3) 1 calc GR . P A 1
H55C H 0.302003 0.462381 0.168185 0.121 Uiso 0.757(3) 1 calc GR . P A 1
C50B C 0.1801(15) 0.3173(8) 0.0041(7) 0.0728(10) Uani 0.243(3) 1 d D U P A 2
H50D H 0.102370 0.302500 -0.002283 0.109 Uiso 0.243(3) 1 calc GR . P A 2
H50E H 0.227261 0.273424 0.023080 0.109 Uiso 0.243(3) 1 calc GR . P A 2
H50F H 0.194915 0.329549 -0.034354 0.109 Uiso 0.243(3) 1 calc GR . P A 2
C51B C 0.2039(9) 0.3870(8) 0.0431(6) 0.0745(9) Uani 0.243(3) 1 d D U P A 2
O52B O 0.1353(9) 0.4168(7) 0.0621(5) 0.0782(9) Uani 0.243(3) 1 d D U P A 2
O53B O 0.2944(10) 0.4073(8) 0.0813(5) 0.0777(11) Uani 0.243(3) 1 d D U P A 2
C54B C 0.3374(14) 0.4538(8) 0.1345(6) 0.0785(10) Uani 0.243(3) 1 d D U P A 2
H54C H 0.417119 0.464452 0.140158 0.094 Uiso 0.243(3) 1 calc R . P A 2
H54D H 0.327178 0.426051 0.170180 0.094 Uiso 0.243(3) 1 calc R . P A 2
C55B C 0.2709(16) 0.5313(9) 0.1241(11) 0.0805(12) Uani 0.243(3) 1 d D U P A 2
H55D H 0.226040 0.533508 0.082637 0.121 Uiso 0.243(3) 1 calc GR . P A 2
H55E H 0.321835 0.576235 0.132034 0.121 Uiso 0.243(3) 1 calc GR . P A 2
H55F H 0.222507 0.533510 0.151141 0.121 Uiso 0.243(3) 1 calc GR . P A 2
N10A N 0.9416(11) 0.6735(9) 0.5438(5) 0.166(4) Uani 0.5 1 d D U P B -1
C10A C 0.9626(19) 0.6055(14) 0.5261(5) 0.164(4) Uani 0.5 1 d D U P B -1
C11A C 0.9897(6) 0.5347(4) 0.5082(3) 0.098(2) Uani 0.5 1 d . U P B -1
C12A C 0.9898(6) 0.5231(5) 0.4489(3) 0.096(4) Uani 0.5 1 d DG U P B -1
H12C H 0.976712 0.566260 0.421803 0.115 Uiso 0.5 1 calc R . P B -1
C13A C 1.0092(5) 0.4484(5) 0.4292(3) 0.097(3) Uani 0.5 1 d G U P B -1
H13A H 1.009296 0.440428 0.388615 0.117 Uiso 0.5 1 calc R . P B -1
C14A C 1.0284(6) 0.3852(4) 0.4688(3) 0.095(3) Uani 0.5 1 d G U P B -1
H14A H 1.041646 0.334141 0.455308 0.114 Uiso 0.5 1 calc R . P B -1
C15A C 1.0283(5) 0.3968(4) 0.5281(3) 0.084(2) Uani 0.5 1 d G U P B -1
H15A H 1.041411 0.353686 0.555189 0.100 Uiso 0.5 1 calc R . P B -1
C16A C 1.0089(5) 0.4716(4) 0.5478(3) 0.087(3) Uani 0.5 1 d DG U P B -1
H16A H 1.008826 0.479517 0.588378 0.104 Uiso 0.5 1 calc R . P B -1
H14 H 0.525(2) 0.6225(17) 0.2205(13) 0.029(7) Uiso 1 1 d . . . . .
H13 H 0.390(2) 0.7996(18) 0.2628(12) 0.031(7) Uiso 1 1 d . . . . .
H7 H 0.408(2) 0.5699(16) 0.3362(12) 0.029(7) Uiso 1 1 d . . . . .
H5A H 0.878(3) 0.3885(17) 0.2207(13) 0.032(8) Uiso 1 1 d . . . . .
H5B H 0.796(2) 0.3327(19) 0.2147(13) 0.032(7) Uiso 1 1 d . . . . .
H12A H 0.470(3) 0.8779(19) 0.4910(16) 0.045(9) Uiso 1 1 d . . . . .
H12B H 0.397(3) 0.908(2) 0.4338(15) 0.045(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6630 2.9050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N8 93.44(7) . .
N2 Co1 N1 83.00(7) . .
N2 Co1 N8 94.46(7) . .
N2 Co1 N9 175.58(7) . .
N2 Co1 N14 91.85(7) . .
N7 Co1 N1 173.93(7) . .
N7 Co1 N2 91.01(7) . .
N7 Co1 N8 88.02(7) . .
N7 Co1 N9 92.01(7) . .
N7 Co1 N14 88.99(7) . .
N9 Co1 N1 94.03(7) . .
N9 Co1 N8 82.42(7) . .
N9 Co1 N14 91.43(7) . .
N14 Co1 N1 90.19(7) . .
N14 Co1 N8 173.06(7) . .
C1 N1 Co1 127.69(15) . .
C1 N1 C5 118.44(17) . .
C5 N1 Co1 113.80(12) . .
N1 C1 H1 119.1 . .
N1 C1 C2 121.8(2) . .
C2 C1 H1 119.1 . .
C1 C2 H2 120.1 . .
C1 C2 C3 119.9(2) . .
C3 C2 H2 120.1 . .
C6 N2 Co1 116.03(12) . .
C6 N2 C8 117.31(16) . .
C8 N2 Co1 126.66(13) . .
C2 C3 H3 120.7 . .
C2 C3 C4 118.6(2) . .
C4 C3 H3 120.7 . .
C7 N3 C8 118.99(16) . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.6(2) . .
C5 C4 H4 120.7 . .
C6 N4 C7 113.53(17) . .
N1 C5 C4 122.67(18) . .
N1 C5 C6 113.55(16) . .
C4 C5 C6 123.77(18) . .
C7 N5 H5A 116(2) . .
C7 N5 H5B 117(2) . .
H5A N5 H5B 122(3) . .
C8 N6 C23 122.38(16) . .
N2 C6 C5 113.61(16) . .
N4 C6 N2 126.59(17) . .
N4 C6 C5 119.79(17) . .
N3 C7 N4 124.26(18) . .
N5 C7 N3 118.74(18) . .
N5 C7 N4 116.95(19) . .
Co1 N7 H7 117.6(19) . .
C23 N7 Co1 127.25(14) . .
C23 N7 H7 115.1(19) . .
C9 N8 Co1 127.27(14) . .
C9 N8 C13 118.41(17) . .
C13 N8 Co1 113.98(13) . .
N3 C8 N2 119.06(17) . .
N6 C8 N2 125.15(17) . .
N6 C8 N3 115.79(16) . .
C15 N9 Co1 128.66(13) . .
C15 N9 C00R 114.58(16) . .
C00R N9 Co1 116.75(13) . .
N8 C9 H9 119.1 . .
N8 C9 C10 121.9(2) . .
C10 C9 H9 119.1 . .
C9 C10 H10 120.3 . .
C11 C10 C9 119.4(2) . .
C11 C10 H10 120.3 . .
C00R N10 C14 114.44(17) . .
C10 C11 H11 120.5 . .
C10 C11 C12 119.0(2) . .
C12 C11 H11 120.5 . .
C15 N11 C14 115.76(17) . .
C11 C12 H12 120.7 . .
C13 C12 C11 118.5(2) . .
C13 C12 H12 120.7 . .
C14 N12 H12A 116(2) . .
C14 N12 H12B 117(2) . .
H12A N12 H12B 125(3) . .
C15 N13 C16 128.16(17) . .
C15 N13 H13 112.3(19) . .
C16 N13 H13 119.3(19) . .
N8 C13 C12 122.70(19) . .
N8 C13 C00R 113.91(16) . .
C12 C13 C00R 123.27(19) . .
Co1 N14 H14 117.9(19) . .
C16 N14 Co1 127.63(14) . .
C16 N14 H14 114.1(19) . .
N11 C14 N10 124.10(18) . .
N12 C14 N10 117.88(19) . .
N12 C14 N11 118.0(2) . .
N9 C15 N13 120.11(17) . .
N11 C15 N9 124.67(17) . .
N11 C15 N13 115.23(17) . .
N13 C16 C17 113.20(16) . .
N14 C16 N13 123.69(17) . .
N14 C16 C17 123.11(17) . .
C18 C17 C16 118.85(18) . .
C22 C17 C16 120.93(19) . .
C22 C17 C18 120.21(19) . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(2) . .
C19 C18 H18 120.1 . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.1(3) . .
C20 C19 H19 120.0 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.3(2) . .
C21 C20 H20 119.9 . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.3(2) . .
C22 C21 H21 119.9 . .
C17 C22 C21 119.3(2) . .
C17 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
N6 C23 C24 114.43(16) . .
N7 C23 N6 127.52(17) . .
N7 C23 C24 118.04(17) . .
C25 C24 C23 121.71(17) . .
C25 C24 C29 119.16(18) . .
C29 C24 C23 119.11(18) . .
C24 C25 H25 119.9 . .
C24 C25 C26 120.12(19) . .
C26 C25 H25 119.9 . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.2(2) . .
C27 C26 H26 119.9 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0(2) . .
C28 C27 H27 120.0 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.0(2) . .
C29 C28 H28 120.0 . .
C24 C29 H29 119.8 . .
C28 C29 C24 120.4(2) . .
C28 C29 H29 119.8 . .
N9 C00R C13 112.78(17) . .
N10 C00R N9 126.14(18) . .
N10 C00R C13 121.08(17) . .
O2 Cl1 O1 108.22(12) . .
O2 Cl1 O3 109.98(16) . .
O3 Cl1 O1 109.14(13) . .
O4 Cl1 O1 110.06(13) . .
O4 Cl1 O2 110.86(16) . .
O4 Cl1 O3 108.56(14) . .
O5 Cl2 O6 108.79(12) . .
O7 Cl2 O5 109.77(15) . .
O7 Cl2 O6 108.32(16) . .
O7 Cl2 O8 112.6(2) . .
O8 Cl2 O5 110.55(15) . .
O8 Cl2 O6 106.64(18) . .
C33 O30 C32 116.0(2) . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
O30 C32 H32A 109.9 . .
O30 C32 H32B 109.9 . .
C31 C32 O30 108.8(3) . .
C31 C32 H32A 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O30 C33 C34 113.6(3) . .
O31 C33 O30 122.3(3) . .
O31 C33 C34 124.1(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
H50A C50A H50B 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C51A C50A H50A 109.5 . .
C51A C50A H50B 109.5 . .
C51A C50A H50C 109.5 . .
O52A C51A C50A 126.7(5) . .
O52A C51A O53A 121.0(6) . .
O53A C51A C50A 112.1(5) . .
C51A O53A C54A 117.0(5) . .
O53A C54A H54A 109.1 . .
O53A C54A H54B 109.1 . .
O53A C54A C55A 112.6(5) . .
H54A C54A H54B 107.8 . .
C55A C54A H54A 109.1 . .
C55A C54A H54B 109.1 . .
C54A C55A H55A 109.5 . .
C54A C55A H55B 109.5 . .
C54A C55A H55C 109.5 . .
H55A C55A H55B 109.5 . .
H55A C55A H55C 109.5 . .
H55B C55A H55C 109.5 . .
H50D C50B H50E 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C51B C50B H50D 109.5 . .
C51B C50B H50E 109.5 . .
C51B C50B H50F 109.5 . .
O52B C51B C50B 121.6(13) . .
O52B C51B O53B 103.0(11) . .
O53B C51B C50B 129.6(12) . .
C51B O53B C54B 142.9(13) . .
O53B C54B H54C 110.6 . .
O53B C54B H54D 110.6 . .
O53B C54B C55B 105.5(12) . .
H54C C54B H54D 108.8 . .
C55B C54B H54C 110.6 . .
C55B C54B H54D 110.6 . .
C54B C55B H55D 109.5 . .
C54B C55B H55E 109.5 . .
C54B C55B H55F 109.5 . .
H55D C55B H55E 109.5 . .
H55D C55B H55F 109.5 . .
H55E C55B H55F 109.5 . .
N10A C10A C11A 177(2) . .
C10A C11A C12A 119.90(7) . .
C10A C11A C16A 119.90(7) . .
C12A C11A C16A 120.0 . .
C11A C12A H12C 120.0 . .
C11A C12A C13A 120.0 . .
C13A C12A H12C 120.0 . .
C12A C13A H13A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C13A C14A H14A 120.0 . .
C13A C14A C15A 120.0 . .
C15A C14A H14A 120.0 . .
C14A C15A H15A 120.0 . .
C14A C15A C16A 120.0 . .
C16A C15A H15A 120.0 . .
C11A C16A H16A 120.0 . .
C15A C16A C11A 120.0 . .
C15A C16A H16A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9625(16) .
Co1 N2 1.8980(16) .
Co1 N7 1.8866(16) .
Co1 N8 1.9730(16) .
Co1 N9 1.9023(16) .
Co1 N14 1.9052(16) .
N1 C1 1.340(3) .
N1 C5 1.354(3) .
C1 H1 0.9500 .
C1 C2 1.381(3) .
C2 H2 0.9500 .
C2 C3 1.384(3) .
N2 C6 1.352(2) .
N2 C8 1.369(2) .
C3 H3 0.9500 .
C3 C4 1.390(3) .
N3 C7 1.334(3) .
N3 C8 1.354(2) .
C4 H4 0.9500 .
C4 C5 1.380(3) .
N4 C6 1.308(2) .
N4 C7 1.370(2) .
C5 C6 1.476(3) .
N5 C7 1.331(3) .
N5 H5A 0.76(3) .
N5 H5B 0.81(3) .
N6 C8 1.332(2) .
N6 C23 1.350(2) .
N7 C23 1.305(2) .
N7 H7 0.85(3) .
N8 C9 1.342(2) .
N8 C13 1.354(3) .
N9 C15 1.349(2) .
N9 C00R 1.360(2) .
C9 H9 0.9500 .
C9 C10 1.390(3) .
C10 H10 0.9500 .
C10 C11 1.383(4) .
N10 C14 1.374(3) .
N10 C00R 1.298(3) .
C11 H11 0.9500 .
C11 C12 1.389(3) .
N11 C14 1.348(3) .
N11 C15 1.317(2) .
C12 H12 0.9500 .
C12 C13 1.382(3) .
N12 C14 1.317(3) .
N12 H12A 0.88(4) .
N12 H12B 0.81(4) .
N13 C15 1.361(2) .
N13 C16 1.363(2) .
N13 H13 0.83(3) .
C13 C00R 1.477(3) .
N14 C16 1.289(2) .
N14 H14 0.85(3) .
C16 C17 1.493(3) .
C17 C18 1.394(3) .
C17 C22 1.393(3) .
C18 H18 0.9500 .
C18 C19 1.388(3) .
C19 H19 0.9500 .
C19 C20 1.383(4) .
C20 H20 0.9500 .
C20 C21 1.384(5) .
C21 H21 0.9500 .
C21 C22 1.395(3) .
C22 H22 0.9500 .
C23 C24 1.498(3) .
C24 C25 1.393(3) .
C24 C29 1.394(3) .
C25 H25 0.9500 .
C25 C26 1.394(3) .
C26 H26 0.9500 .
C26 C27 1.382(3) .
C27 H27 0.9500 .
C27 C28 1.386(4) .
C28 H28 0.9500 .
C28 C29 1.390(3) .
C29 H29 0.9500 .
Cl1 O1 1.4443(18) .
Cl1 O2 1.424(2) .
Cl1 O3 1.432(2) .
Cl1 O4 1.422(2) .
Cl2 O5 1.4315(18) .
Cl2 O6 1.443(2) .
Cl2 O7 1.406(2) .
Cl2 O8 1.417(2) .
O30 C32 1.484(4) .
O30 C33 1.328(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 C32 1.449(5) .
O31 C33 1.198(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.484(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C50A C51A 1.469(8) .
C51A O52A 1.178(6) .
C51A O53A 1.292(6) .
O53A C54A 1.443(7) .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C54A C55A 1.541(8) .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C50B C51B 1.469(8) .
C51B O52B 1.179(6) .
C51B O53B 1.292(7) .
O53B C54B 1.443(7) .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C54B C55B 1.541(8) .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
N10A C10A 1.27(2) .
C10A C11A 1.34(2) .
C11A C12A 1.3900 .
C11A C16A 1.3900 .
C12A H12C 0.9500 .
C12A C13A 1.3900 .
C13A H13A 0.9500 .
C13A C14A 1.3900 .
C14A H14A 0.9500 .
C14A C15A 1.3900 .
C15A H15A 0.9500 .
C15A C16A 1.3900 .
C16A H16A 0.9500 .
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
C1 H1 N9 0.95 2.55 3.039(3) 112.1 .
C1 H1 O52A 0.95 2.23 3.087(5) 149.6 2_655
C2 H2 O31 0.95 2.53 3.233(3) 131.0 2_755
C2 H2 O52B 0.95 2.56 3.294(12) 134.0 2_655
C9 H9 N2 0.95 2.57 3.059(3) 112.2 .
C50A H50B O30 0.98 2.56 3.450(5) 150.2 3_665
C54A H54B O6 0.99 2.50 3.353(7) 144.3 .
C54B H54C O6 0.99 2.33 3.255(17) 155.5 .
N14 H14 O6 0.85(3) 2.13(3) 2.959(2) 166(3) .
N13 H13 N3 0.83(3) 1.92(3) 2.745(2) 173(3) 2_655
N7 H7 O1 0.85(3) 2.23(3) 3.034(2) 158(3) .
N5 H5A O31 0.76(3) 2.18(3) 2.901(3) 157(3) .
N5 H5B O3 0.81(3) 2.53(3) 3.246(3) 149(3) 2_645
N12 H12A O7 0.88(4) 2.07(4) 2.924(3) 163(3) 4_576
N12 H12B Cl2 0.81(4) 2.96(4) 3.721(2) 157(3) 2_655
N12 H12B O5 0.81(4) 2.22(4) 3.027(3) 175(3) 2_655

_cod_database_fobs_code 4350785
