#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000867.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_7000867
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Synthesis and structural studies of metallamacrotricycles based on a
 metacyclophane in 1,3-alternate conformation bearing four imidazolyl
 units
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2552
_journal_page_last               2557
_journal_paper_doi               10.1039/b816053h
_journal_year                    2009
_chemical_formula_moiety         '2(C56 H64 Cl4 Co2 N8), 5(C H Cl3), 5(H2 O)'
_chemical_formula_sum            'C117 H143 Cl23 Co4 N16 O5'
_chemical_formula_weight         2904.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2495(7)
_cell_length_b                   16.7771(7)
_cell_length_c                   26.0051(9)
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.31
_cell_volume                     7525.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.2113
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70441
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         15298
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.2699
_refine_ls_R_factor_gt           0.1487
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.8215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3953
_refine_ls_wR_factor_ref         0.4410
_reflns_number_gt                5570
_reflns_number_total             15298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816053h.txt
_cod_data_source_block           4-CoCl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82154(9) 0.08551(10) 0.77002(7) 0.0576(5) Uani 1 1 d . . .
Cl1 Cl 0.89528(14) 0.00238(17) 0.71789(17) 0.0820(13) Uani 1 1 d . . .
Cl2 Cl 0.81574(14) 0.10127(16) 0.85987(8) 0.0442(6) Uani 1 1 d . . .
Co2 Co 0.67235(9) 0.15424(9) 0.24635(6) 0.0518(5) Uani 1 1 d . . .
Cl3 Cl 0.60477(14) 0.06203(16) 0.29565(14) 0.0642(10) Uani 1 1 d . . .
Cl4 Cl 0.67964(14) 0.18552(18) 0.15948(9) 0.0545(8) Uani 1 1 d . . .
C1 C 0.8169(6) 0.3115(5) 0.5396(4) 0.039(2) Uani 1 1 d . . .
C2 C 0.8482(6) 0.3304(5) 0.5889(4) 0.038(2) Uani 1 1 d . . .
C3 C 0.9146(6) 0.2925(6) 0.6057(4) 0.041(2) Uani 1 1 d . . .
C4 C 0.9494(7) 0.2300(6) 0.5758(4) 0.048(3) Uani 1 1 d . . .
C5 C 0.9180(6) 0.2096(5) 0.5290(4) 0.037(2) Uani 1 1 d . . .
C6 C 0.8551(6) 0.2551(6) 0.5092(4) 0.042(2) Uani 1 1 d . . .
C7 C 0.8075(7) 0.3928(7) 0.6224(4) 0.060(3) Uani 1 1 d . . .
H7A H 0.8101 0.3764 0.6585 0.091 Uiso 1 1 calc R . .
H7B H 0.7532 0.3974 0.6119 0.091 Uiso 1 1 calc R . .
H7C H 0.8333 0.4444 0.6182 0.091 Uiso 1 1 calc R . .
C8 C 0.9504(7) 0.3172(6) 0.6562(4) 0.051(3) Uani 1 1 d . . .
H8A H 1.0070 0.3074 0.6542 0.061 Uiso 1 1 calc R . .
H8B H 0.9429 0.3754 0.6604 0.061 Uiso 1 1 calc R . .
N1 N 0.9221(5) 0.2794(5) 0.7003(3) 0.044(2) Uani 1 1 d . . .
C9 C 0.8851(7) 0.2070(7) 0.7017(4) 0.052(3) Uani 1 1 d . . .
H9 H 0.8744 0.1755 0.6722 0.063 Uiso 1 1 calc R . .
N2 N 0.8661(6) 0.1865(5) 0.7498(3) 0.051(2) Uani 1 1 d . . .
C10 C 0.8965(7) 0.2485(7) 0.7798(4) 0.053(3) Uani 1 1 d . . .
H10 H 0.8952 0.2504 0.8163 0.063 Uiso 1 1 calc R . .
C11 C 0.9277(7) 0.3048(6) 0.7495(4) 0.047(3) Uani 1 1 d . . .
H11 H 0.9498 0.3538 0.7606 0.057 Uiso 1 1 calc R . .
C12 C 1.0168(7) 0.1875(8) 0.5984(5) 0.060(3) Uani 1 1 d . . .
H12A H 1.0000 0.1356 0.6116 0.089 Uiso 1 1 calc R . .
H12B H 1.0384 0.2192 0.6267 0.089 Uiso 1 1 calc R . .
H12C H 1.0565 0.1797 0.5720 0.089 Uiso 1 1 calc R . .
C13 C 0.8293(7) 0.2414(7) 0.4536(4) 0.052(3) Uani 1 1 d . . .
H13A H 0.7890 0.2003 0.4527 0.078 Uiso 1 1 calc R . .
H13B H 0.8738 0.2240 0.4330 0.078 Uiso 1 1 calc R . .
H13C H 0.8087 0.2912 0.4394 0.078 Uiso 1 1 calc R . .
C14 C 0.9579(6) 0.1458(6) 0.4971(4) 0.047(2) Uani 1 1 d . . .
H14A H 0.9922 0.1733 0.4723 0.056 Uiso 1 1 calc R . .
H14B H 0.9918 0.1152 0.5206 0.056 Uiso 1 1 calc R . .
C15 C 0.9100(6) 0.0862(5) 0.4671(4) 0.040(2) Uani 1 1 d . . .
C16 C 0.9249(6) 0.0707(6) 0.4162(4) 0.039(2) Uani 1 1 d . . .
C17 C 0.8853(6) 0.0099(6) 0.3879(4) 0.045(2) Uani 1 1 d . . .
C18 C 0.8266(6) -0.0298(6) 0.4140(4) 0.048(3) Uani 1 1 d . . .
C19 C 0.8102(6) -0.0156(5) 0.4654(4) 0.042(2) Uani 1 1 d . . .
C20 C 0.8550(6) 0.0384(5) 0.4939(4) 0.039(2) Uani 1 1 d . . .
C21 C 0.9874(7) 0.1202(8) 0.3865(4) 0.060(3) Uani 1 1 d . . .
H21A H 0.9874 0.1752 0.3991 0.089 Uiso 1 1 calc R . .
H21B H 0.9753 0.1198 0.3496 0.089 Uiso 1 1 calc R . .
H21C H 1.0386 0.0964 0.3920 0.089 Uiso 1 1 calc R . .
C22 C 0.9088(7) -0.0076(6) 0.3356(4) 0.051(3) Uani 1 1 d . . .
H22A H 0.8969 -0.0641 0.3280 0.062 Uiso 1 1 calc R . .
H22B H 0.9656 -0.0006 0.3327 0.062 Uiso 1 1 calc R . .
N3 N 0.8704(5) 0.0431(5) 0.2969(3) 0.048(2) Uani 1 1 d . . .
C23 C 0.7949(7) 0.0688(7) 0.2980(4) 0.053(3) Uani 1 1 d . . .
H23 H 0.7606 0.0585 0.3258 0.064 Uiso 1 1 calc R . .
N4 N 0.7750(5) 0.1089(6) 0.2570(3) 0.049(2) Uani 1 1 d . . .
C24 C 0.8400(8) 0.1070(8) 0.2260(5) 0.071(4) Uani 1 1 d . . .
H24 H 0.8435 0.1290 0.1924 0.085 Uiso 1 1 calc R . .
C25 C 0.8968(6) 0.0696(7) 0.2506(5) 0.052(3) Uani 1 1 d . . .
H25 H 0.9480 0.0623 0.2379 0.062 Uiso 1 1 calc R . .
C26 C 0.7821(8) -0.0937(7) 0.3841(4) 0.058(3) Uani 1 1 d . . .
H26A H 0.7263 -0.0870 0.3900 0.088 Uiso 1 1 calc R . .
H26B H 0.7982 -0.1467 0.3960 0.088 Uiso 1 1 calc R . .
H26C H 0.7932 -0.0884 0.3473 0.088 Uiso 1 1 calc R . .
C27 C 0.8486(7) 0.0452(7) 0.5514(4) 0.053(3) Uani 1 1 d . . .
H27A H 0.8981 0.0639 0.5655 0.079 Uiso 1 1 calc R . .
H27B H 0.8361 -0.0071 0.5660 0.079 Uiso 1 1 calc R . .
H27C H 0.8076 0.0832 0.5601 0.079 Uiso 1 1 calc R . .
C28 C 0.7481(6) -0.0656(6) 0.4943(4) 0.046(2) Uani 1 1 d . . .
H28A H 0.7208 -0.0984 0.4683 0.056 Uiso 1 1 calc R . .
H28B H 0.7760 -0.1028 0.5173 0.056 Uiso 1 1 calc R . .
C29 C 0.6869(6) -0.0245(6) 0.5262(4) 0.038(2) Uani 1 1 d . . .
C30 C 0.6728(6) -0.0513(5) 0.5762(4) 0.041(2) Uani 1 1 d . . .
C31 C 0.6123(6) -0.0138(6) 0.6055(4) 0.043(2) Uani 1 1 d . . .
C32 C 0.5717(6) 0.0513(6) 0.5860(4) 0.044(2) Uani 1 1 d . . .
C33 C 0.5857(5) 0.0782(5) 0.5364(4) 0.037(2) Uani 1 1 d . . .
C34 C 0.6411(6) 0.0394(5) 0.5051(4) 0.039(2) Uani 1 1 d . . .
C35 C 0.7162(7) -0.1219(7) 0.5983(4) 0.055(3) Uani 1 1 d . . .
H35A H 0.7038 -0.1274 0.6349 0.083 Uiso 1 1 calc R . .
H35B H 0.7721 -0.1136 0.5942 0.083 Uiso 1 1 calc R . .
H35C H 0.7008 -0.1705 0.5800 0.083 Uiso 1 1 calc R . .
C36 C 0.5922(7) -0.0466(6) 0.6569(4) 0.045(2) Uani 1 1 d . . .
H36A H 0.5351 -0.0449 0.6611 0.054 Uiso 1 1 calc R . .
H36B H 0.6081 -0.1033 0.6582 0.054 Uiso 1 1 calc R . .
N5 N 0.6278(5) -0.0048(5) 0.7003(3) 0.042(2) Uani 1 1 d . . .
C37 C 0.7014(6) 0.0095(6) 0.7063(4) 0.048(3) Uani 1 1 d . . .
H37 H 0.7387 -0.0038 0.6808 0.057 Uiso 1 1 calc R . .
N6 N 0.7208(5) 0.0437(6) 0.7502(3) 0.053(2) Uani 1 1 d . . .
C38 C 0.6489(7) 0.0466(7) 0.7785(5) 0.059(3) Uani 1 1 d . . .
H38 H 0.6414 0.0649 0.8127 0.071 Uiso 1 1 calc R . .
C39 C 0.5940(7) 0.0177(7) 0.7460(5) 0.056(3) Uani 1 1 d . . .
H39 H 0.5403 0.0136 0.7536 0.068 Uiso 1 1 calc R . .
C40 C 0.5097(7) 0.0940(8) 0.6191(5) 0.063(3) Uani 1 1 d . . .
H40A H 0.5292 0.1465 0.6295 0.094 Uiso 1 1 calc R . .
H40B H 0.4987 0.0621 0.6498 0.094 Uiso 1 1 calc R . .
H40C H 0.4621 0.1006 0.5990 0.094 Uiso 1 1 calc R . .
C41 C 0.6508(7) 0.0618(6) 0.4498(4) 0.053(3) Uani 1 1 d . . .
H41A H 0.6013 0.0551 0.4318 0.080 Uiso 1 1 calc R . .
H41B H 0.6900 0.0275 0.4339 0.080 Uiso 1 1 calc R . .
H41C H 0.6673 0.1176 0.4474 0.080 Uiso 1 1 calc R . .
C42 C 0.5354(6) 0.1459(6) 0.5145(4) 0.046(2) Uani 1 1 d . . .
H42A H 0.5014 0.1654 0.5425 0.055 Uiso 1 1 calc R . .
H42B H 0.5015 0.1230 0.4876 0.055 Uiso 1 1 calc R . .
C43 C 0.5781(6) 0.2194(5) 0.4909(4) 0.038(2) Uani 1 1 d . . .
C44 C 0.5469(6) 0.2537(6) 0.4464(4) 0.048(3) Uani 1 1 d . . .
C45 C 0.5818(6) 0.3232(6) 0.4253(4) 0.046(2) Uani 1 1 d . . .
C46 C 0.6513(6) 0.3527(5) 0.4475(4) 0.039(2) Uani 1 1 d . . .
C47 C 0.6827(6) 0.3196(6) 0.4913(4) 0.045(2) Uani 1 1 d . . .
C48 C 0.6421(6) 0.2551(5) 0.5162(4) 0.039(2) Uani 1 1 d . . .
C49 C 0.4788(9) 0.2209(8) 0.4216(6) 0.077(4) Uani 1 1 d . . .
H49A H 0.4659 0.2530 0.3913 0.115 Uiso 1 1 calc R . .
H49B H 0.4351 0.2215 0.4457 0.115 Uiso 1 1 calc R . .
H49C H 0.4894 0.1659 0.4109 0.115 Uiso 1 1 calc R . .
C50 C 0.5439(7) 0.3649(6) 0.3799(4) 0.053(3) Uani 1 1 d . . .
H50A H 0.4869 0.3592 0.3823 0.063 Uiso 1 1 calc R . .
H50B H 0.5564 0.4225 0.3810 0.063 Uiso 1 1 calc R . .
N7 N 0.5711(5) 0.3309(5) 0.3307(3) 0.048(2) Uani 1 1 d . . .
C51 C 0.6086(7) 0.2615(6) 0.3226(4) 0.050(3) Uani 1 1 d . . .
H51 H 0.6244 0.2264 0.3493 0.060 Uiso 1 1 calc R . .
N8 N 0.6207(7) 0.2483(5) 0.2744(4) 0.059(3) Uani 1 1 d . . .
C52 C 0.5865(7) 0.3114(7) 0.2484(5) 0.057(3) Uani 1 1 d . . .
H52 H 0.5854 0.3178 0.2122 0.068 Uiso 1 1 calc R . .
C53 C 0.5542(7) 0.3635(6) 0.2838(4) 0.054(3) Uani 1 1 d . . .
H53 H 0.5265 0.4113 0.2769 0.065 Uiso 1 1 calc R . .
C54 C 0.6923(7) 0.4238(7) 0.4210(5) 0.060(3) Uani 1 1 d . . .
H54A H 0.6986 0.4674 0.4457 0.090 Uiso 1 1 calc R . .
H54B H 0.6609 0.4421 0.3919 0.090 Uiso 1 1 calc R . .
H54C H 0.7434 0.4068 0.4086 0.090 Uiso 1 1 calc R . .
C55 C 0.6674(7) 0.2278(7) 0.5684(4) 0.052(3) Uani 1 1 d . . .
H55A H 0.7097 0.1892 0.5649 0.077 Uiso 1 1 calc R . .
H55B H 0.6236 0.2027 0.5862 0.077 Uiso 1 1 calc R . .
H55C H 0.6854 0.2737 0.5884 0.077 Uiso 1 1 calc R . .
C56 C 0.7487(6) 0.3608(6) 0.5182(5) 0.049(3) Uani 1 1 d . . .
H56A H 0.7263 0.3913 0.5473 0.059 Uiso 1 1 calc R . .
H56B H 0.7705 0.4002 0.4939 0.059 Uiso 1 1 calc R . .
C57 C 0.7082(18) 0.171(2) 0.9664(12) 0.087 Uani 0.50 1 d P . .
H57 H 0.7272 0.1716 0.9301 0.104 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.6803(5) 0.0703(5) 0.9844(3) 0.087 Uani 0.50 1 d P . .
Cl6 Cl 0.6349(6) 0.2345(5) 0.9732(8) 0.175(7) Uani 0.50 1 d P . .
Cl7 Cl 0.7888(5) 0.2075(5) 1.0122(3) 0.087 Uani 0.50 1 d P . .
C58 C 0.5107(15) 0.9611(13) 0.0810(8) 0.128 Uani 0.50 1 d PD . .
H58 H 0.4662 0.9921 0.0667 0.154 Uiso 0.50 1 calc PR . .
Cl8 Cl 0.5784(8) 1.0240(8) 0.1086(5) 0.136(4) Uani 0.50 1 d PD . .
Cl9 Cl 0.5576(6) 0.9085(4) 0.0328(4) 0.104(3) Uani 0.50 1 d PD . .
Cl10 Cl 0.4796(9) 0.8951(10) 0.1277(5) 0.173(6) Uani 0.50 1 d PD . .
C59 C 0.6591(8) 0.8637(8) 0.2247(5) 0.085(4) Uiso 1 1 d D . .
H59 H 0.6163 0.9020 0.2170 0.101 Uiso 1 1 calc R . .
Cl11 Cl 0.7449(3) 0.9164(3) 0.21958(19) 0.1036(14) Uiso 1 1 d D . .
Cl12 Cl 0.6433(4) 0.8284(4) 0.2857(2) 0.1287(18) Uiso 1 1 d D . .
Cl13 Cl 0.6529(3) 0.7881(3) 0.1790(2) 0.1163(16) Uiso 1 1 d D . .
C61 C 0.1267(8) 0.2062(9) 0.2534(5) 0.032(4) Uiso 0.50 1 d PD . .
H61 H 0.1277 0.1468 0.2498 0.039 Uiso 0.50 1 calc PR . .
Cl14 Cl 0.1781(5) 0.2541(5) 0.2041(3) 0.094(2) Uiso 0.50 1 d PD . .
Cl15 Cl 0.0342(4) 0.2432(4) 0.2534(3) 0.0789(19) Uiso 0.50 1 d PD . .
Cl16 Cl 0.1706(4) 0.2390(4) 0.3119(3) 0.0768(18) Uiso 0.50 1 d PD . .
O1 O 0.9340(8) 0.9541(8) 0.9109(5) 0.113(4) Uiso 1 1 d . . .
O2 O 0.0514(12) 0.8247(12) 0.9037(8) 0.178(7) Uiso 1 1 d . . .
O3 O 0.5559(13) 0.5609(13) 0.4813(9) 0.091(6) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Co1 N6 126.8(4) . . ?
N2 Co1 Cl1 98.6(3) . . ?
N6 Co1 Cl1 96.8(3) . . ?
N2 Co1 Cl2 100.9(3) . . ?
N6 Co1 Cl2 105.4(3) . . ?
Cl1 Co1 Cl2 132.05(15) . . ?
N4 Co2 N8 132.7(4) . . ?
N4 Co2 Cl4 100.2(3) . . ?
N8 Co2 Cl4 101.9(3) . . ?
N4 Co2 Cl3 96.8(3) . . ?
N8 Co2 Cl3 95.9(3) . . ?
Cl4 Co2 Cl3 135.60(15) . . ?
C6 C1 C2 118.7(9) . . ?
C6 C1 C56 121.2(8) . . ?
C2 C1 C56 119.6(9) . . ?
C3 C2 C1 119.7(9) . . ?
C3 C2 C7 121.0(9) . . ?
C1 C2 C7 119.3(9) . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 C8 119.2(9) . . ?
C4 C3 C8 120.1(9) . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 C12 122.7(10) . . ?
C3 C4 C12 117.5(9) . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 C14 118.7(9) . . ?
C6 C5 C14 121.7(8) . . ?
C1 C6 C5 121.1(8) . . ?
C1 C6 C13 119.9(9) . . ?
C5 C6 C13 118.9(9) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C3 116.5(9) . . ?
N1 C8 H8A 108.2 . . ?
C3 C8 H8A 108.1 . . ?
N1 C8 H8B 108.2 . . ?
C3 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C11 N1 C9 106.8(9) . . ?
C11 N1 C8 127.4(9) . . ?
C9 N1 C8 125.7(8) . . ?
N2 C9 N1 111.4(9) . . ?
N2 C9 H9 124.3 . . ?
N1 C9 H9 124.3 . . ?
C9 N2 C10 103.7(9) . . ?
C9 N2 Co1 125.3(7) . . ?
C10 N2 Co1 130.3(7) . . ?
C11 C10 N2 110.2(9) . . ?
C11 C10 H10 124.9 . . ?
N2 C10 H10 124.9 . . ?
C10 C11 N1 107.8(9) . . ?
C10 C11 H11 126.1 . . ?
N1 C11 H11 126.1 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C5 120.0(9) . . ?
C15 C14 H14A 107.3 . . ?
C5 C14 H14A 107.3 . . ?
C15 C14 H14B 107.3 . . ?
C5 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C16 C15 C20 119.3(9) . . ?
C16 C15 C14 121.4(9) . . ?
C20 C15 C14 118.9(9) . . ?
C15 C16 C17 122.8(10) . . ?
C15 C16 C21 120.3(9) . . ?
C17 C16 C21 116.9(9) . . ?
C18 C17 C16 116.0(9) . . ?
C18 C17 C22 124.4(10) . . ?
C16 C17 C22 119.6(10) . . ?
C19 C18 C17 122.5(9) . . ?
C19 C18 C26 120.4(10) . . ?
C17 C18 C26 117.0(10) . . ?
C18 C19 C20 120.6(10) . . ?
C18 C19 C28 120.9(9) . . ?
C20 C19 C28 118.1(9) . . ?
C19 C20 C15 118.2(9) . . ?
C19 C20 C27 122.3(9) . . ?
C15 C20 C27 119.5(8) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 N3 113.5(8) . . ?
C17 C22 H22A 108.9 . . ?
N3 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
N3 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C25 N3 C23 103.6(9) . . ?
C25 N3 C22 129.8(9) . . ?
C23 N3 C22 126.3(10) . . ?
N4 C23 N3 113.1(10) . . ?
N4 C23 H23 123.4 . . ?
N3 C23 H23 123.4 . . ?
C23 N4 C24 104.5(10) . . ?
C23 N4 Co2 123.8(8) . . ?
C24 N4 Co2 131.6(8) . . ?
C25 C24 N4 109.2(11) . . ?
C25 C24 H24 125.4 . . ?
N4 C24 H24 125.4 . . ?
C24 C25 N3 109.4(10) . . ?
C24 C25 H25 125.3 . . ?
N3 C25 H25 125.3 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C19 120.1(8) . . ?
C29 C28 H28A 107.3 . . ?
C19 C28 H28A 107.3 . . ?
C29 C28 H28B 107.3 . . ?
C19 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
C30 C29 C34 119.9(9) . . ?
C30 C29 C28 119.1(9) . . ?
C34 C29 C28 120.9(9) . . ?
C29 C30 C31 118.6(9) . . ?
C29 C30 C35 121.2(10) . . ?
C31 C30 C35 120.0(9) . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 C36 120.0(10) . . ?
C30 C31 C36 119.0(9) . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 C40 119.1(9) . . ?
C31 C32 C40 120.5(10) . . ?
C32 C33 C34 120.2(9) . . ?
C32 C33 C42 119.1(9) . . ?
C34 C33 C42 120.5(8) . . ?
C33 C34 C29 119.6(9) . . ?
C33 C34 C41 120.8(9) . . ?
C29 C34 C41 119.6(9) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C31 114.6(8) . . ?
N5 C36 H36A 108.6 . . ?
C31 C36 H36A 108.6 . . ?
N5 C36 H36B 108.6 . . ?
C31 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C37 N5 C39 105.0(9) . . ?
C37 N5 C36 126.2(9) . . ?
C39 N5 C36 128.2(9) . . ?
N5 C37 N6 115.6(10) . . ?
N5 C37 H37 122.2 . . ?
N6 C37 H37 122.2 . . ?
C37 N6 C38 103.7(9) . . ?
C37 N6 Co1 127.8(8) . . ?
C38 N6 Co1 128.4(7) . . ?
C39 C38 N6 105.6(10) . . ?
C39 C38 H38 127.2 . . ?
N6 C38 H38 127.2 . . ?
C38 C39 N5 109.9(10) . . ?
C38 C39 H39 125.0 . . ?
N5 C39 H39 125.0 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 C43 117.6(8) . . ?
C33 C42 H42A 107.9 . . ?
C43 C42 H42A 107.9 . . ?
C33 C42 H42B 107.9 . . ?
C43 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C44 C43 C48 120.6(9) . . ?
C44 C43 C42 117.9(9) . . ?
C48 C43 C42 121.2(8) . . ?
C43 C44 C45 119.5(9) . . ?
C43 C44 C49 121.6(10) . . ?
C45 C44 C49 118.9(9) . . ?
C44 C45 C46 119.2(9) . . ?
C44 C45 C50 119.6(9) . . ?
C46 C45 C50 121.2(9) . . ?
C47 C46 C45 121.8(9) . . ?
C47 C46 C54 119.9(9) . . ?
C45 C46 C54 118.3(9) . . ?
C46 C47 C48 118.8(9) . . ?
C46 C47 C56 119.8(9) . . ?
C48 C47 C56 120.2(9) . . ?
C43 C48 C47 119.1(9) . . ?
C43 C48 C55 121.2(9) . . ?
C47 C48 C55 119.7(9) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.4 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C45 111.0(9) . . ?
N7 C50 H50A 109.4 . . ?
C45 C50 H50A 109.5 . . ?
N7 C50 H50B 109.4 . . ?
C45 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C51 N7 C53 107.9(9) . . ?
C51 N7 C50 128.4(8) . . ?
C53 N7 C50 123.4(9) . . ?
N8 C51 N7 112.1(8) . . ?
N8 C51 H51 123.9 . . ?
N7 C51 H51 123.9 . . ?
C51 N8 C52 105.9(10) . . ?
C51 N8 Co2 125.1(7) . . ?
C52 N8 Co2 128.9(8) . . ?
C53 C52 N8 109.3(10) . . ?
C53 C52 H52 125.4 . . ?
N8 C52 H52 125.4 . . ?
N7 C53 C52 104.7(9) . . ?
N7 C53 H53 127.6 . . ?
C52 C53 H53 127.7 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 C1 119.9(8) . . ?
C47 C56 H56A 107.3 . . ?
C1 C56 H56A 107.3 . . ?
C47 C56 H56B 107.4 . . ?
C1 C56 H56B 107.4 . . ?
H56A C56 H56B 106.9 . . ?
Cl6 C57 Cl5 111.6(18) . . ?
Cl6 C57 Cl7 106.1(18) . . ?
Cl5 C57 Cl7 109.1(16) . . ?
Cl6 C57 H57 109.9 . . ?
Cl5 C57 H57 110.0 . . ?
Cl7 C57 H57 110.0 . . ?
Cl10 C58 Cl8 107.9(16) . . ?
Cl10 C58 Cl9 109.1(13) . . ?
Cl8 C58 Cl9 107.2(13) . . ?
Cl10 C58 H58 110.8 . . ?
Cl8 C58 H58 110.8 . . ?
Cl9 C58 H58 110.8 . . ?
Cl12 C59 Cl11 112.5(8) . . ?
Cl12 C59 Cl13 111.7(8) . . ?
Cl11 C59 Cl13 111.9(8) . . ?
Cl12 C59 H59 106.7 . . ?
Cl11 C59 H59 106.7 . . ?
Cl13 C59 H59 106.8 . . ?
Cl15 C61 Cl14 107.7(9) . . ?
Cl15 C61 Cl16 106.5(8) . . ?
Cl14 C61 Cl16 105.5(8) . . ?
Cl15 C61 H61 112.2 . . ?
Cl14 C61 H61 112.3 . . ?
Cl16 C61 H61 112.2 . . ?
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 N2 1.933(9) . ?
Co1 N6 1.943(9) . ?
Co1 Cl1 2.324(3) . ?
Co1 Cl2 2.354(3) . ?
Co2 N4 1.946(9) . ?
Co2 N8 1.954(11) . ?
Co2 Cl4 2.323(3) . ?
Co2 Cl3 2.323(3) . ?
C1 C6 1.399(14) . ?
C1 C2 1.426(13) . ?
C1 C56 1.542(13) . ?
C2 C3 1.381(14) . ?
C2 C7 1.532(15) . ?
C3 C4 1.436(15) . ?
C3 C8 1.511(14) . ?
C4 C5 1.375(14) . ?
C4 C12 1.486(15) . ?
C5 C6 1.423(14) . ?
C5 C14 1.518(14) . ?
C6 C13 1.530(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.399(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C11 1.350(13) . ?
N1 C9 1.373(14) . ?
C9 N2 1.339(14) . ?
C9 H9 0.9500 . ?
N2 C10 1.403(14) . ?
C10 C11 1.344(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.513(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.374(14) . ?
C15 C20 1.425(14) . ?
C16 C17 1.432(14) . ?
C16 C21 1.564(15) . ?
C17 C18 1.389(16) . ?
C17 C22 1.448(15) . ?
C18 C19 1.387(15) . ?
C18 C26 1.530(15) . ?
C19 C20 1.403(13) . ?
C19 C28 1.555(15) . ?
C20 C27 1.503(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.476(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C25 1.362(14) . ?
N3 C23 1.371(14) . ?
C23 N4 1.308(14) . ?
C23 H23 0.9500 . ?
N4 C24 1.382(16) . ?
C24 C25 1.329(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.509(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.398(14) . ?
C29 C34 1.440(13) . ?
C30 C31 1.436(15) . ?
C30 C35 1.516(14) . ?
C31 C32 1.393(14) . ?
C31 C36 1.489(14) . ?
C32 C33 1.387(14) . ?
C32 C40 1.549(16) . ?
C33 C34 1.416(14) . ?
C33 C42 1.537(14) . ?
C34 C41 1.496(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.463(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C37 1.302(13) . ?
N5 C39 1.377(15) . ?
C37 N6 1.321(14) . ?
C37 H37 0.9500 . ?
N6 C38 1.444(16) . ?
C38 C39 1.358(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.561(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.402(13) . ?
C43 C48 1.417(14) . ?
C44 C45 1.421(15) . ?
C44 C49 1.449(16) . ?
C45 C46 1.420(14) . ?
C45 C50 1.522(14) . ?
C46 C47 1.378(14) . ?
C46 C54 1.548(15) . ?
C47 C48 1.443(15) . ?
C47 C56 1.503(14) . ?
C48 C55 1.498(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.476(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 C51 1.350(14) . ?
N7 C53 1.369(13) . ?
C51 N8 1.290(15) . ?
C51 H51 0.9500 . ?
N8 C52 1.386(13) . ?
C52 C53 1.386(17) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 Cl6 1.66(3) . ?
C57 Cl5 1.82(4) . ?
C57 Cl7 1.93(3) . ?
C57 H57 1.0000 . ?
C58 Cl10 1.729(19) . ?
C58 Cl8 1.731(19) . ?
C58 Cl9 1.732(18) . ?
C58 H58 1.0000 . ?
C59 Cl12 1.715(13) . ?
C59 Cl11 1.729(13) . ?
C59 Cl13 1.741(13) . ?
C59 H59 1.0000 . ?
C61 Cl15 1.712(14) . ?
C61 Cl14 1.755(14) . ?
C61 Cl16 1.785(14) . ?
C61 H61 1.0000 . ?
