#------------------------------------------------------------------------------
#$Date: 2022-04-27 01:53:55 +0300 (Wed, 27 Apr 2022) $
#$Revision: 274705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710129.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_7710129
loop_
_publ_author_name
'Zhou, Yuting'
'Li, Yuzhu'
'Xi, Jing'
'Qin, Yuanyuan'
'Cen, Peipei'
'Zhang, Yi-Quan'
'Guo, Yan'
'Ding, Yi'
'Liu, Xiangyu'
_publ_section_title
;
 Modulation of the architectures and magnetic dynamics in
 pseudotetrahedral cobalt(II) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01047J
_journal_year                    2022
_chemical_formula_moiety         'C90 H98 Cl2 Co2 N4, 2(C6 H14)'
_chemical_formula_sum            'C102 H126 Cl2 Co2 N4'
_chemical_formula_weight         1596.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.016(6)
_cell_angle_beta                 106.072(6)
_cell_angle_gamma                104.125(6)
_cell_formula_units_Z            1
_cell_length_a                   13.519(2)
_cell_length_b                   13.643(2)
_cell_length_c                   14.754(2)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      26.418
_cell_measurement_theta_min      2.421
_cell_volume                     2231.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27554
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1212 before and 0.0453 after correction. The Ratio of minimum to maximum transmission is 0.9166. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+1.9811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7372
_reflns_number_total             9144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01047j2.cif
_cod_data_source_block           guoyan20181122
_cod_original_cell_volume        2231.7(6)
_cod_database_code               7710129
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=
 Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=FVAR(1)
3.a Riding coordinates:
 C46(H46A,H46B,H46C,H46D,H46E,H46F)
3.b Ternary CH refined with riding coordinates:
 C35(H35), C44(H44), C5(H5), C13(H13)
3.c Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C50(H50A,H50B), C51(H51A,H51B), C48(H48A,H48B), C47A(H47C,
 H47D), C48A(H48C,H48D)
3.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C29(H29), C27(H27), C8(H8), C38(H38), C17(H17), C33(H33), C10(H10),
 C25(H25), C24(H24), C21(H21), C40(H40), C26(H26), C18(H18), C30(H30), C9(H9),
 C39(H39), C20(H20), C32(H32), C31(H31), C19(H19)
3.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C34(H34A,H34B,
 H34C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C45(H45A,H45B,H45C), C6(H6A,H6B,
 H6C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.93404(2) 0.45149(2) 0.36698(2) 0.01966(9) Uani 1 1 d . . . . .
Cl1 Cl 0.88321(6) 0.49026(6) 0.51104(5) 0.03942(16) Uani 1 1 d . . . . .
N1 N 0.86573(15) 0.29716(15) 0.23969(14) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.91113(14) 0.52958(14) 0.28031(14) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.66872(18) 0.30838(17) 0.01541(17) 0.0210(4) Uani 1 1 d . . . . .
C23 C 0.56673(19) 0.23606(18) 0.00145(19) 0.0253(5) Uani 1 1 d . . . . .
H23 H 0.561239 0.223424 0.059290 0.030 Uiso 1 1 calc R . . . .
C37 C 1.0835(2) 0.6630(2) 0.30174(18) 0.0277(5) Uani 1 1 d . . . . .
C7 C 0.8165(2) 0.1430(2) 0.28518(18) 0.0304(5) Uani 1 1 d . . . . .
C42 C 0.98444(19) 0.64660(18) 0.31850(17) 0.0227(5) Uani 1 1 d . . . . .
C29 C 0.6791(2) 0.54699(19) 0.11800(19) 0.0285(5) Uani 1 1 d . . . . .
H29 H 0.633110 0.502670 0.138556 0.034 Uiso 1 1 calc R . . . .
C3 C 0.82553(17) 0.47844(17) 0.18314(16) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.77055(19) 0.16317(18) 0.04507(17) 0.0244(5) Uani 1 1 d . . . . .
C28 C 0.78723(19) 0.55057(18) 0.13622(17) 0.0225(5) Uani 1 1 d . . . . .
C27 C 0.6729(2) 0.3263(2) -0.07064(18) 0.0271(5) Uani 1 1 d . . . . .
H27 H 0.740979 0.375755 -0.063542 0.033 Uiso 1 1 calc R . . . .
C8 C 0.8248(2) 0.0417(2) 0.2817(2) 0.0391(6) Uani 1 1 d . . . . .
H8 H 0.779100 0.000213 0.304483 0.047 Uiso 1 1 calc R . . . .
C38 C 1.1474(2) 0.7733(2) 0.3239(2) 0.0364(6) Uani 1 1 d . . . . .
H38 H 1.212590 0.785629 0.309809 0.044 Uiso 1 1 calc R . . . .
C2 C 0.76892(18) 0.35860(17) 0.11945(16) 0.0197(4) Uani 1 1 d . . . . .
C17 C 0.7053(2) 0.05609(19) 0.0273(2) 0.0313(5) Uani 1 1 d . . . . .
H17 H 0.679300 0.050204 0.079375 0.038 Uiso 1 1 calc R . . . .
C41 C 0.9547(2) 0.73943(18) 0.36544(17) 0.0258(5) Uani 1 1 d . . . . .
C33 C 0.8531(2) 0.6165(2) 0.10601(18) 0.0290(5) Uani 1 1 d . . . . .
H33 H 0.927017 0.620439 0.118085 0.035 Uiso 1 1 calc R . . . .
C15 C 0.88473(19) 0.20008(18) 0.24861(17) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.9685(2) 0.0620(2) 0.2166(2) 0.0377(6) Uani 1 1 d . . . . .
H10 H 1.020523 0.034382 0.194850 0.045 Uiso 1 1 calc R . . . .
C35 C 1.1182(2) 0.5632(2) 0.2562(2) 0.0319(5) Uani 1 1 d . . . . .
H35 H 1.085223 0.504821 0.276395 0.038 Uiso 1 1 calc R . . . .
C44 C 0.8515(2) 0.72471(19) 0.38938(18) 0.0279(5) Uani 1 1 d . . . . .
H44 H 0.801641 0.641249 0.348095 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7359(2) 0.1874(2) 0.3248(2) 0.0358(6) Uani 1 1 d . . . . .
H5 H 0.765778 0.272084 0.350773 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4794(2) 0.2000(2) -0.1790(2) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.415850 0.162611 -0.245302 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4730(2) 0.1820(2) -0.0947(2) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.404646 0.132752 -0.102263 0.036 Uiso 1 1 calc R . . . .
C21 C 0.8070(2) 0.1689(2) -0.03281(19) 0.0339(6) Uani 1 1 d . . . . .
H21 H 0.851541 0.241259 -0.022123 0.041 Uiso 1 1 calc R . . . .
C40 C 1.0246(2) 0.8484(2) 0.3895(2) 0.0357(6) Uani 1 1 d . . . . .
H40 H 1.007865 0.912934 0.422819 0.043 Uiso 1 1 calc R . . . .
C12 C 1.1630(2) 0.2946(3) 0.2811(2) 0.0439(7) Uani 1 1 d . . . . .
H12A H 1.159828 0.350089 0.344656 0.066 Uiso 1 1 calc GR . . . .
H12B H 1.215148 0.335287 0.260019 0.066 Uiso 1 1 calc GR . . . .
H12C H 1.188658 0.239552 0.297444 0.066 Uiso 1 1 calc GR . . . .
C1 C 0.80299(18) 0.27622(17) 0.14269(17) 0.0203(4) Uani 1 1 d . . . . .
C26 C 0.5793(2) 0.2731(2) -0.16628(19) 0.0341(6) Uani 1 1 d . . . . .
H26 H 0.583691 0.286879 -0.223868 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6779(2) -0.0423(2) -0.0664(2) 0.0424(7) Uani 1 1 d . . . . .
H18 H 0.633411 -0.114951 -0.077721 0.051 Uiso 1 1 calc R . . . .
C30 C 0.6378(2) 0.6075(2) 0.0701(2) 0.0400(6) Uani 1 1 d . . . . .
H30 H 0.564219 0.604769 0.058332 0.048 Uiso 1 1 calc R . . . .
C11 C 0.9648(2) 0.16410(19) 0.21855(18) 0.0283(5) Uani 1 1 d . . . . .
C43 C 0.7846(2) 0.7915(2) 0.3567(2) 0.0388(6) Uani 1 1 d . . . . .
H43A H 0.827024 0.874017 0.404575 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.712731 0.768185 0.362062 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.771291 0.774684 0.282731 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.8979(2) 0.0003(2) 0.2460(2) 0.0432(7) Uani 1 1 d . . . . .
H9 H 0.899687 -0.070540 0.241514 0.052 Uiso 1 1 calc R . . . .
C13 C 1.0465(2) 0.2306(2) 0.1891(2) 0.0319(5) Uani 1 1 d . . . . .
H13 H 1.020060 0.288852 0.177065 0.038 Uiso 1 1 calc R . . . .
C36 C 1.2448(2) 0.5981(3) 0.3037(3) 0.0560(8) Uani 1 1 d . . . . .
H36A H 1.280288 0.655729 0.285680 0.084 Uiso 1 1 calc GR . . . .
H36B H 1.262370 0.530514 0.273999 0.084 Uiso 1 1 calc GR . . . .
H36C H 1.273053 0.630574 0.381741 0.084 Uiso 1 1 calc GR . . . .
C39 C 1.1173(2) 0.8643(2) 0.3658(2) 0.0408(6) Uani 1 1 d . . . . .
H39 H 1.160441 0.938177 0.378412 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7789(3) 0.0698(3) -0.1263(2) 0.0464(7) Uani 1 1 d . . . . .
H20 H 0.804096 0.074717 -0.179051 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8115(3) 0.6768(2) 0.0583(2) 0.0418(7) Uani 1 1 d . . . . .
H32 H 0.857367 0.721957 0.038283 0.050 Uiso 1 1 calc R . . . .
C34 C 1.0723(3) 0.5047(3) 0.1345(2) 0.0478(7) Uani 1 1 d . . . . .
H34A H 0.990399 0.471354 0.104453 0.072 Uiso 1 1 calc GR . . . .
H34B H 1.099672 0.443809 0.109301 0.072 Uiso 1 1 calc GR . . . .
H34C H 1.097218 0.561290 0.111365 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.7041(3) 0.6715(2) 0.0398(2) 0.0458(7) Uani 1 1 d . . . . .
H31 H 0.675832 0.711968 0.006104 0.055 Uiso 1 1 calc R . . . .
C14 C 1.0549(3) 0.1548(3) 0.0872(2) 0.0500(8) Uani 1 1 d . . . . .
H14A H 1.088601 0.102635 0.099702 0.075 Uiso 1 1 calc GR . . . .
H14B H 1.101435 0.203229 0.067390 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.979914 0.110013 0.028913 0.075 Uiso 1 1 calc GR . . . .
C4 C 0.6164(3) 0.1377(3) 0.2410(2) 0.0530(8) Uani 1 1 d . . . . .
H4A H 0.616895 0.155316 0.182464 0.079 Uiso 1 1 calc GR . . . .
H4B H 0.571218 0.171724 0.274077 0.079 Uiso 1 1 calc GR . . . .
H4C H 0.584381 0.054287 0.212546 0.079 Uiso 1 1 calc GR . . . .
C45 C 0.8834(3) 0.7619(3) 0.5076(2) 0.0433(7) Uani 1 1 d . . . . .
H45A H 0.922634 0.716790 0.528091 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.815701 0.749220 0.521388 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.932450 0.843570 0.549809 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.4256(5) 0.0728(6) 0.4278(6) 0.073(2) Uani 0.666(12) 1 d . . P A 1
H47A H 0.457531 0.063042 0.373734 0.087 Uiso 0.666(12) 1 calc R . P A 1
H47B H 0.350762 0.010000 0.392849 0.087 Uiso 0.666(12) 1 calc R . P A 1
C6 C 0.7309(3) 0.1703(4) 0.4193(3) 0.0760(12) Uani 1 1 d . . . . .
H6A H 0.693951 0.088270 0.395330 0.114 Uiso 1 1 calc GR . . . .
H6B H 0.688499 0.211524 0.450123 0.114 Uiso 1 1 calc GR . . . .
H6C H 0.806926 0.200176 0.473694 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.7144(3) -0.0356(2) -0.1423(2) 0.0496(8) Uani 1 1 d . . . . .
H19 H 0.695312 -0.103349 -0.206000 0.060 Uiso 1 1 calc R . . . .
C49 C 0.5657(5) 0.4298(5) 0.2996(4) 0.1112(18) Uani 1 1 d . . . . .
H49A H 0.500395 0.359715 0.244947 0.167 Uiso 1 1 calc GR . . . .
H49B H 0.633856 0.420234 0.294632 0.167 Uiso 1 1 calc GR . . . .
H49C H 0.559850 0.494766 0.288054 0.167 Uiso 1 1 calc GR . . . .
C50 C 0.5702(7) 0.4515(7) 0.4042(5) 0.149(3) Uani 1 1 d . . . . .
H50A H 0.565815 0.379543 0.407489 0.179 Uiso 1 1 calc R . . . .
H50B H 0.646451 0.509070 0.455545 0.179 Uiso 1 1 calc R . . . .
C51 C 0.4980(4) 0.4880(5) 0.4476(4) 0.0864(13) Uani 1 1 d . . . . .
H51A H 0.421941 0.429609 0.396642 0.104 Uiso 1 1 calc R . . . .
H51B H 0.501261 0.559037 0.442639 0.104 Uiso 1 1 calc R . . . .
C46 C 0.4129(5) 0.1815(6) 0.4618(5) 0.120(2) Uani 1 1 d . . . . .
H46A H 0.472190 0.236915 0.459020 0.180 Uiso 0.666(12) 1 d R . P A 1
H46B H 0.417900 0.210665 0.535219 0.180 Uiso 0.666(12) 1 d R . P A 1
H46C H 0.339860 0.170475 0.413699 0.180 Uiso 0.666(12) 1 d R . P A 1
H46D H 0.466320 0.195375 0.430179 0.180 Uiso 0.334(12) 1 d R . P A 2
H46E H 0.418740 0.255165 0.514400 0.180 Uiso 0.334(12) 1 d R . P A 2
H46F H 0.336870 0.139615 0.405230 0.180 Uiso 0.334(12) 1 d R . P A 2
C48 C 0.5021(10) 0.0613(11) 0.5214(7) 0.061(3) Uani 0.666(12) 1 d . . P A 1
H48A H 0.579958 0.116602 0.550812 0.074 Uiso 0.666(12) 1 calc R . P A 1
H48B H 0.475779 0.078610 0.579694 0.074 Uiso 0.666(12) 1 calc R . P A 1
C47A C 0.4386(15) 0.1125(14) 0.5141(15) 0.092(6) Uani 0.334(12) 1 d . . P A 2
H47C H 0.496216 0.167861 0.587409 0.111 Uiso 0.334(12) 1 calc R . P A 2
H47D H 0.370299 0.078533 0.522521 0.111 Uiso 0.334(12) 1 calc R . P A 2
C48A C 0.473(2) 0.028(3) 0.478(3) 0.108(10) Uani 0.334(12) 1 d . . P A 2
H48C H 0.520787 0.054895 0.444671 0.129 Uiso 0.334(12) 1 calc R . P A 2
H48D H 0.404359 -0.035380 0.416549 0.129 Uiso 0.334(12) 1 calc R . P A 2
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'
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 Cl1 87.26(3) . 2_766 ?
N1 Co1 Cl1 122.32(6) . . ?
N1 Co1 Cl1 117.72(6) . 2_766 ?
N2 Co1 Cl1 117.43(6) . 2_766 ?
N2 Co1 Cl1 121.50(6) . . ?
N2 Co1 N1 93.28(7) . . ?
Co1 Cl1 Co1 92.74(3) . 2_766 ?
C15 N1 Co1 120.76(13) . . ?
C1 N1 Co1 123.10(14) . . ?
C1 N1 C15 116.13(17) . . ?
C42 N2 Co1 121.43(13) . . ?
C3 N2 Co1 122.09(13) . . ?
C3 N2 C42 116.47(17) . . ?
C23 C22 C2 119.04(19) . . ?
C27 C22 C23 117.4(2) . . ?
C27 C22 C2 123.5(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C42 C37 C35 121.4(2) . . ?
C38 C37 C42 118.0(2) . . ?
C38 C37 C35 120.5(2) . . ?
C8 C7 C15 116.8(2) . . ?
C8 C7 C5 121.0(2) . . ?
C15 C7 C5 122.1(2) . . ?
C37 C42 N2 117.14(19) . . ?
C37 C42 C41 121.7(2) . . ?
C41 C42 N2 121.1(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(2) . . ?
N2 C3 C28 119.93(18) . . ?
N2 C3 C2 123.67(18) . . ?
C2 C3 C28 116.39(18) . . ?
C17 C16 C1 124.8(2) . . ?
C21 C16 C17 118.5(2) . . ?
C21 C16 C1 116.7(2) . . ?
C29 C28 C3 118.6(2) . . ?
C33 C28 C29 118.5(2) . . ?
C33 C28 C3 122.9(2) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C3 C2 C22 120.36(18) . . ?
C3 C2 C1 124.60(19) . . ?
C1 C2 C22 114.95(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C42 C41 C44 122.6(2) . . ?
C40 C41 C42 117.3(2) . . ?
C40 C41 C44 120.1(2) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.8 . . ?
C7 C15 N1 116.6(2) . . ?
C11 C15 N1 120.8(2) . . ?
C11 C15 C7 122.6(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C37 C35 H35 107.1 . . ?
C37 C35 C36 112.8(2) . . ?
C36 C35 H35 107.1 . . ?
C34 C35 C37 112.5(2) . . ?
C34 C35 H35 107.1 . . ?
C34 C35 C36 110.0(2) . . ?
C41 C44 H44 108.0 . . ?
C41 C44 C43 113.2(2) . . ?
C41 C44 C45 110.4(2) . . ?
C43 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C45 C44 C43 109.1(2) . . ?
C7 C5 H5 106.9 . . ?
C7 C5 C4 115.6(2) . . ?
C4 C5 H5 106.9 . . ?
C6 C5 C7 112.1(3) . . ?
C6 C5 H5 106.9 . . ?
C6 C5 C4 108.0(2) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.6(2) . . ?
C39 C40 H40 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
N1 C1 C16 120.87(18) . . ?
N1 C1 C2 124.18(19) . . ?
C2 C1 C16 114.72(18) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C15 C11 C13 123.4(2) . . ?
C10 C11 C15 117.5(2) . . ?
C10 C11 C13 119.2(2) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C12 C13 H13 108.0 . . ?
C11 C13 C12 110.5(2) . . ?
C11 C13 H13 108.0 . . ?
C11 C13 C14 113.2(2) . . ?
C14 C13 C12 109.0(2) . . ?
C14 C13 H13 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H47A C47 H47B 107.7 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
C46 C47 C48 113.8(7) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C49 C50 H50A 105.8 . . ?
C49 C50 H50B 105.8 . . ?
H50A C50 H50B 106.2 . . ?
C51 C50 C49 126.2(6) . . ?
C51 C50 H50A 105.8 . . ?
C51 C50 H50B 105.8 . . ?
C50 C51 C51 127.1(6) . 2_666 ?
C50 C51 H51A 105.5 . . ?
C50 C51 H51B 105.5 . . ?
C51 C51 H51A 105.5 2_666 . ?
C51 C51 H51B 105.5 2_666 . ?
H51A C51 H51B 106.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.7 . . ?
C47 C46 H46C 109.3 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C47A C46 H46D 108.9 . . ?
C47A C46 H46E 110.1 . . ?
C47A C46 H46F 109.5 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C48 C48 C47 109.1(9) 2_656 . ?
C48 C48 H48A 109.9 2_656 . ?
C48 C48 H48B 109.9 2_656 . ?
H48A C48 H48B 108.3 . . ?
C46 C47A H47C 106.0 . . ?
C46 C47A H47D 106.0 . . ?
H47C C47A H47D 106.3 . . ?
C48A C47A C46 125(2) . . ?
C48A C47A H47C 106.0 . . ?
C48A C47A H47D 106.0 . . ?
C47A C48A C48A 135(4) . 2_656 ?
C47A C48A H48C 103.4 . . ?
C47A C48A H48D 103.4 . . ?
C48A C48A H48C 103.4 2_656 . ?
C48A C48A H48D 103.4 2_656 . ?
H48C C48A H48D 105.2 . . ?
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 Cl1 2.3412(8) 2_766 ?
Co1 Cl1 2.3266(8) . ?
Co1 N1 1.9847(18) . ?
Co1 N2 1.9569(17) . ?
N1 C15 1.454(3) . ?
N1 C1 1.324(3) . ?
N2 C42 1.447(3) . ?
N2 C3 1.348(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.393(3) . ?
C22 C2 1.506(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C37 C42 1.408(3) . ?
C37 C38 1.399(3) . ?
C37 C35 1.525(3) . ?
C7 C8 1.397(3) . ?
C7 C15 1.410(3) . ?
C7 C5 1.518(4) . ?
C42 C41 1.411(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.396(3) . ?
C29 C30 1.392(3) . ?
C3 C28 1.509(3) . ?
C3 C2 1.408(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.390(3) . ?
C16 C1 1.517(3) . ?
C28 C33 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(4) . ?
C2 C1 1.431(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C41 C44 1.517(3) . ?
C41 C40 1.402(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(3) . ?
C15 C11 1.403(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C9 1.385(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.528(4) . ?
C35 C34 1.521(4) . ?
C44 H44 1.0000 . ?
C44 C43 1.540(3) . ?
C44 C45 1.517(3) . ?
C5 H5 1.0000 . ?
C5 C4 1.527(4) . ?
C5 C6 1.513(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(4) . ?
C25 C26 1.384(4) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.391(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.530(4) . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.366(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C11 C13 1.518(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.526(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.379(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.379(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.448(9) . ?
C47 C48 1.566(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.438(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.398(7) . ?
C51 C51 1.437(8) 2_666 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9798 . ?
C46 H46E 0.9804 . ?
C46 H46F 0.9799 . ?
C46 C47A 1.470(16) . ?
C48 C48 1.53(3) 2_656 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.33(4) . ?
C48A C48A 1.40(7) 2_656 ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
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 C15 C7 82.6(2) . . . . ?
Co1 N1 C15 C11 -99.4(2) . . . . ?
Co1 N1 C1 C16 168.64(15) . . . . ?
Co1 N1 C1 C2 -5.7(3) . . . . ?
Co1 N2 C42 C37 84.9(2) . . . . ?
Co1 N2 C42 C41 -98.3(2) . . . . ?
Co1 N2 C3 C28 159.15(15) . . . . ?
Co1 N2 C3 C2 -22.1(3) . . . . ?
N1 C15 C11 C10 -172.2(2) . . . . ?
N1 C15 C11 C13 8.2(3) . . . . ?
N2 C42 C41 C44 6.5(3) . . . . ?
N2 C42 C41 C40 -173.2(2) . . . . ?
N2 C3 C28 C29 -116.4(2) . . . . ?
N2 C3 C28 C33 66.5(3) . . . . ?
N2 C3 C2 C22 175.51(19) . . . . ?
N2 C3 C2 C1 -8.2(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C27 C26 C25 -0.5(4) . . . . ?
C22 C2 C1 N1 -159.8(2) . . . . ?
C22 C2 C1 C16 25.5(3) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C22 C2 C3 -121.3(2) . . . . ?
C23 C22 C2 C1 62.0(3) . . . . ?
C37 C42 C41 C44 -176.9(2) . . . . ?
C37 C42 C41 C40 3.5(3) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C7 C8 C9 C10 2.7(4) . . . . ?
C7 C15 C11 C10 5.7(3) . . . . ?
C7 C15 C11 C13 -174.0(2) . . . . ?
C42 N2 C3 C28 -19.7(3) . . . . ?
C42 N2 C3 C2 159.0(2) . . . . ?
C42 C37 C38 C39 3.1(4) . . . . ?
C42 C37 C35 C36 -144.9(2) . . . . ?
C42 C37 C35 C34 90.1(3) . . . . ?
C42 C41 C44 C43 -135.7(2) . . . . ?
C42 C41 C44 C45 101.7(3) . . . . ?
C42 C41 C40 C39 1.6(4) . . . . ?
C29 C28 C33 C32 -0.3(3) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C3 N2 C42 C37 -96.3(2) . . . . ?
C3 N2 C42 C41 80.5(3) . . . . ?
C3 C28 C33 C32 176.8(2) . . . . ?
C3 C2 C1 N1 23.7(3) . . . . ?
C3 C2 C1 C16 -151.0(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C21 C20 C19 -0.1(4) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C28 C3 C2 C22 -5.7(3) . . . . ?
C28 C3 C2 C1 170.6(2) . . . . ?
C28 C33 C32 C31 -0.3(4) . . . . ?
C27 C22 C23 C24 1.1(3) . . . . ?
C27 C22 C2 C3 61.4(3) . . . . ?
C27 C22 C2 C1 -115.2(2) . . . . ?
C8 C7 C15 N1 172.51(19) . . . . ?
C8 C7 C15 C11 -5.4(3) . . . . ?
C8 C7 C5 C4 -85.5(3) . . . . ?
C8 C7 C5 C6 38.8(3) . . . . ?
C38 C37 C42 N2 171.0(2) . . . . ?
C38 C37 C42 C41 -5.8(3) . . . . ?
C38 C37 C35 C36 37.8(3) . . . . ?
C38 C37 C35 C34 -87.2(3) . . . . ?
C2 C22 C23 C24 -176.3(2) . . . . ?
C2 C22 C27 C26 176.6(2) . . . . ?
C2 C3 C28 C29 64.8(3) . . . . ?
C2 C3 C28 C33 -112.3(2) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
C17 C16 C1 N1 63.2(3) . . . . ?
C17 C16 C1 C2 -122.0(2) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C41 C40 C39 C38 -4.3(4) . . . . ?
C33 C32 C31 C30 1.0(4) . . . . ?
C15 N1 C1 C16 -10.1(3) . . . . ?
C15 N1 C1 C2 175.6(2) . . . . ?
C15 C7 C8 C9 1.1(4) . . . . ?
C15 C7 C5 C4 93.4(3) . . . . ?
C15 C7 C5 C6 -142.3(3) . . . . ?
C15 C11 C13 C12 103.7(3) . . . . ?
C15 C11 C13 C14 -133.7(2) . . . . ?
C10 C11 C13 C12 -75.9(3) . . . . ?
C10 C11 C13 C14 46.7(3) . . . . ?
C35 C37 C42 N2 -6.4(3) . . . . ?
C35 C37 C42 C41 176.8(2) . . . . ?
C35 C37 C38 C39 -179.5(2) . . . . ?
C44 C41 C40 C39 -178.0(2) . . . . ?
C5 C7 C8 C9 -179.9(2) . . . . ?
C5 C7 C15 N1 -6.4(3) . . . . ?
C5 C7 C15 C11 175.6(2) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C21 C16 C1 N1 -118.6(2) . . . . ?
C21 C16 C1 C2 56.2(3) . . . . ?
C21 C20 C19 C18 0.2(4) . . . . ?
C40 C41 C44 C43 44.0(3) . . . . ?
C40 C41 C44 C45 -78.7(3) . . . . ?
C1 N1 C15 C7 -98.6(2) . . . . ?
C1 N1 C15 C11 79.4(3) . . . . ?
C1 C16 C17 C18 178.4(2) . . . . ?
C1 C16 C21 C20 -178.4(2) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C30 C29 C28 C3 -176.9(2) . . . . ?
C30 C29 C28 C33 0.4(3) . . . . ?
C11 C10 C9 C8 -2.4(4) . . . . ?
C9 C10 C11 C15 -1.6(4) . . . . ?
C9 C10 C11 C13 178.1(2) . . . . ?
C49 C50 C51 C51 -178.9(7) . . . 2_666 ?
C46 C47 C48 C48 173.2(10) . . . 2_656 ?
C46 C47A C48A C48A 161(4) . . . 2_656 ?
