#------------------------------------------------------------------------------
#$Date: 2021-09-03 02:06:11 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708174.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_7708174
loop_
_publ_author_name
'Leahy, Clare A.'
'Drummond, Michael J.'
'Vura-Weis, Josh'
'Fout, Alison R.'
_publ_section_title
;
 Synthesis of a series of M(ii) (M = Mn, Fe, Co) chloride complexes with
 both inter- and intra-ligand hydrogen bonding interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02585F
_journal_year                    2021
_chemical_formula_moiety         '2(C35 H40 Cl Co N5 O), C H2 Cl2'
_chemical_formula_sum            'C71 H82 Cl4 Co2 N10 O2'
_chemical_formula_weight         1367.12
_chemical_name_systematic        PhOPy(afaCy)2CoCl
_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             2021-07-21
_audit_creation_method
;
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.4590(10)
_cell_angle_beta                 91.0240(10)
_cell_angle_gamma                106.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8543(4)
_cell_length_b                   13.1875(4)
_cell_length_c                   21.8904(7)
_cell_measurement_reflns_used    84259
_cell_measurement_temperature    99.95
_cell_measurement_theta_max      50.826
_cell_measurement_theta_min      4.766
_cell_volume                     3545.59(19)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
;
SAINT V8.37A, XPREP v2014/2, SADABS V2014/7 
(Bruker, 2014) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELX-2014-7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Venture/Photon 100 Mo'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  mo_dd29n
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            175399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1432
_exptl_crystal_id                mo_dd29n
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 0 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+6.2172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11707
_reflns_number_total             13068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02585f2.cif
_cod_data_source_block           mo_dd29n_0m
_cod_database_code               7708174
_shelx_shelxl_version_number     2018/3
_audit_contact_letter
;
? 
;
_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   0.924
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H53(0.022) H62(0.019) H61(0.018) H64(0.018) H26(0.023) H45(0.019)
 H10A(0.021) H65(0.021) H29(0.024) H27(0.024) H8(0.02) H5A(0.024) H43(0.021)
 H9A(0.023) H48A(0.026) H48B(0.026) H48C(0.026) H54(0.026) H44(0.021)
 H18(0.028) H51(0.025) H66A(0.027) H66B(0.027) H50(0.023) H4A(0.029) H70A(0.03)
 H70B(0.03) H19(0.029) H3(0.031) H2(0.029) H30(0.029) H35A(0.032) H35B(0.032)
 H15(0.032) H37(0.03) H13A(0.034) H13B(0.034) H13C(0.034) H33A(0.033)
 H33B(0.033) H16(0.036) H55A(0.033) H55B(0.033) H69A(0.035) H69B(0.035)
 H38(0.031) H40(0.031) H32A(0.039) H32B(0.039) H39(0.036) H67A(0.036)
 H67B(0.036) H56A(0.038) H56B(0.038) H31A(0.035) H31B(0.035) H34A(0.038)
 H34B(0.038) H59A(0.033) H59B(0.033) H20A(0.051) H20B(0.051) H68A(0.038)
 H68B(0.038) H58A(0.041) H58B(0.041) H57A(0.043) H57B(0.043) H21A(0.068)
 H21B(0.068) H24A(0.05) H24B(0.05) H23A(0.07) H23B(0.07) H22A(0.085)
 H22B(0.085) H71A(0.103) H71B(0.103) H10(0.129) H4(0.129) H9(0.129) H5(0.129)
 Fixed X: H53(0.464965) H62(1.17391) H61(1.10648) H64(0.97144) H26(0.782936)
 H45(0.981383) H10A(0.444329) H65(1.088608) H29(0.96346) H27(0.924875)
 H8(0.33082) H5A(0.307236) H43(0.88438) H9A(0.318947) H48A(1.027337)
 H48B(0.91031) H48C(0.951835) H54(0.37696) H44(0.975417) H18(0.626089)
 H51(0.557026) H66A(0.93972) H66B(1.019501) H50(0.744919) H4A(0.3044)
 H70A(1.228623) H70B(1.26862) H19(0.677193) H3(0.465714) H2(0.625067)
 H30(0.966973) H35A(1.003658) H35B(1.082124) H15(0.556366) H37(0.663875)
 H13A(0.65503) H13B(0.598772) H13C(0.527258) H33A(0.98784) H33B(1.052459)
 H16(0.565983) H55A(0.44013) H55B(0.517332) H69A(1.210564) H69B(1.290537)
 H38(0.64015) H40(0.779432) H32A(0.864837) H32B(0.941866) H39(0.699886)
 H67A(0.962005) H67B(1.002094) H56A(0.360095) H56B(0.284031) H31A(0.797999)
 H31B(0.826272) H34A(1.124916) H34B(1.149205) H59A(0.518131) H59B(0.441876)
 H20A(0.616573) H20B(0.737091) H68A(1.142657) H68B(1.132326) H58A(0.36085)
 H58B(0.284645) H57A(0.294006) H57B(0.424144) H21A(0.700083) H21B(0.66714)
 H24A(0.892282) H24B(0.858124) H23A(0.821329) H23B(0.941868) H22A(0.841508)
 H22B(0.88034) H71A(0.905365) H71B(0.848673)
 Fixed Y: H53(0.650845) H62(0.943682) H61(0.82391) H64(0.845775) H26(0.566213)
 H45(0.485807) H10A(0.443593) H65(1.075581) H29(0.610944) H27(0.653016)
 H8(0.396552) H5A(0.27923) H43(0.32257) H9A(0.460201) H48A(0.645411)
 H48B(0.583977) H48C(0.710861) H54(0.671474) H44(0.33975) H18(-0.050174)
 H51(0.622104) H66A(0.928653) H66B(0.860066) H50(0.618409) H4A(0.22332)
 H70A(0.948203) H70B(1.066872) H19(-0.122161) H3(0.211436) H2(0.251912)
 H30(0.476121) H35A(0.693574) H35B(0.623292) H15(0.194645) H37(0.554693)
 H13A(0.395911) H13B(0.478691) H13C(0.360126) H33A(0.734723) H33B(0.682422)
 H16(0.018116) H55A(0.576818) H55B(0.684446) H69A(1.133902) H69B(1.065727)
 H38(0.39446) H40(0.291303) H32A(0.583495) H32B(0.511948) H39(0.261184)
 H67A(0.927588) H67B(1.046002) H56A(0.628226) H56B(0.622343) H31A(0.480062)
 H31B(0.604308) H34A(0.605861) H34B(0.729642) H59A(0.86372) H59B(0.856802)
 H20A(-0.043666) H20B(0.031063) H68A(0.920715) H68B(1.023084) H58A(0.908056)
 H58B(0.799558) H57A(0.77983) H57B(0.814212) H21A(-0.111965) H21B(-0.195497)
 H24A(0.01449) H24B(-0.069398) H23A(-0.212754) H23B(-0.138345) H22A(-0.187056)
 H22B(-0.060902) H71A(0.29161) H71B(0.226595)
 Fixed Z: H53(1.090558) H62(1.07226) H61(1.157634) H64(0.935854) H26(0.334288)
 H45(1.141964) H10A(0.358331) H65(0.883886) H29(0.527761) H27(0.416219)
 H8(0.528206) H5A(0.587484) H43(0.979065) H9A(0.432287) H48A(1.18614)
 H48B(1.209608) H48C(1.216409) H54(1.000015) H44(1.073194) H18(0.405366)
 H51(1.194701) H66A(0.854707) H66B(0.83417) H50(1.225917) H4A(0.686006)
 H70A(0.851459) H70B(0.882373) H19(0.490301) H3(0.732572) H2(0.680046)
 H30(0.645942) H35A(0.622462) H35B(0.602666) H15(0.273284) H37(0.827198)
 H13A(0.277728) H13B(0.308885) H13C(0.288738) H33A(0.741758) H33B(0.787887)
 H16(0.305577) H55A(0.922259) H55B(0.89854) H69A(0.79426) H69B(0.773638)
 H38(0.772109) H40(0.912731) H32A(0.77702) H32B(0.757193) H39(0.815466)
 H67A(0.746097) H67B(0.777183) H56A(0.834299) H56B(0.891924) H31A(0.68354)
 H31B(0.673316) H34A(0.706772) H34B(0.696588) H59A(0.958442) H59B(1.016076)
 H20A(0.575848) H20B(0.592817) H68A(0.740264) H68B(0.707608) H58A(0.928346)
 H58B(0.951608) H57A(0.84431) H57B(0.849328) H21A(0.656) H21B(0.597702)
 H24A(0.51907) H24B(0.460906) H23A(0.524487) H23B(0.541806) H22A(0.632117)
 H22B(0.628489) H71A(0.695975) H71B(0.634072)
;
_smtbx_masks_special_details
;
A total of 83 electrons were masked in each asymmetric unit. 
This corresponds to one dichloromethane solvent molecule 
and one diethyl ether solvent molecule per asymmetric unit. 
;
_olex2_date_sample_data_collection 2018-06-11
_olex2_date_sample_submission    2018-06-06
_olex2_submission_original_sample_id dd29n
_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
Co2 Co 0.79934(2) 0.68743(2) 1.00581(2) 0.01281(7) Uani 1 1 d . . . . .
Co1 Co 0.69005(2) 0.29669(2) 0.48962(2) 0.01345(7) Uani 1 1 d . . . . .
Cl2 Cl 0.75677(4) 0.84636(4) 0.97106(2) 0.01810(11) Uani 1 1 d . . . . .
Cl1 Cl 0.85748(4) 0.25734(4) 0.51851(2) 0.01792(11) Uani 1 1 d . . . . .
Cl4 Cl 1.00018(11) 0.17569(7) 0.66139(4) 0.0773(4) Uani 1 1 d . . . . .
Cl3 Cl 0.78891(11) 0.13209(9) 0.71698(4) 0.0782(4) Uani 1 1 d . . . . .
O1 O 0.66101(13) 0.31525(14) 0.57467(7) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.75561(17) 0.62096(13) 0.92761(8) 0.0319(4) Uani 1 1 d . . . . .
N8 N 0.94913(14) 0.76514(14) 1.03924(8) 0.0131(4) Uani 1 1 d . . . . .
N10 N 1.10054(15) 0.96629(15) 0.94202(9) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.84355(14) 0.54322(13) 1.02993(8) 0.0123(4) Uani 1 1 d . . . . .
N7 N 0.72639(14) 0.67443(14) 1.08734(8) 0.0143(4) Uani 1 1 d . . . . .
N3 N 0.75895(14) 0.43613(14) 0.45348(8) 0.0149(4) Uani 1 1 d . . . . .
N1 N 0.53707(14) 0.33677(13) 0.46900(8) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.65332(15) 0.20669(15) 0.40942(8) 0.0174(4) Uani 1 1 d . . . . .
N9 N 0.53830(16) 0.70302(17) 1.01770(9) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.70742(17) 0.03271(16) 0.47517(9) 0.0228(4) Uani 1 1 d . . . . .
N5 N 0.87832(16) 0.50286(16) 0.57472(10) 0.0232(4) Uani 1 1 d . . . . .
C63 C 1.03187(17) 0.85130(16) 1.02262(10) 0.0135(4) Uani 1 1 d . . . . .
C60 C 0.97328(17) 0.74669(16) 1.09663(10) 0.0139(4) Uani 1 1 d . . . . .
C53 C 0.53422(18) 0.67035(17) 1.07281(10) 0.0185(5) Uani 1 1 d . . . . .
H53 H 0.464965 0.650845 1.090558 0.022 Uiso 1 1 calc R . . . .
C62 C 1.10916(17) 0.88626(17) 1.07154(10) 0.0157(4) Uani 1 1 d . . . . .
H62 H 1.173910 0.943682 1.072260 0.019 Uiso 1 1 calc R . . . .
C61 C 1.07211(17) 0.82030(17) 1.11845(10) 0.0152(4) Uani 1 1 d . . . . .
H61 H 1.106480 0.823910 1.157634 0.018 Uiso 1 1 calc R . . . .
C28 C 0.84804(17) 0.52348(17) 0.46824(10) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.62186(18) 0.25352(18) 0.36230(10) 0.0182(5) Uani 1 1 d . . . . .
C64 C 1.02942(17) 0.88512(16) 0.96299(10) 0.0147(4) Uani 1 1 d . . . . .
H64 H 0.971440 0.845775 0.935854 0.018 Uiso 1 1 calc R . . . .
C1 C 0.56577(19) 0.29275(18) 0.60073(10) 0.0185(5) Uani 1 1 d . . . . .
C41 C 0.77850(17) 0.44503(17) 0.92984(10) 0.0164(4) Uani 1 1 d . . . . .
C26 C 0.79074(18) 0.54100(18) 0.37336(11) 0.0194(5) Uani 1 1 d . . . . .
H26 H 0.782936 0.566213 0.334288 0.023 Uiso 1 1 calc R . . . .
C42 C 0.83686(17) 0.45811(17) 0.99045(10) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.46322(17) 0.34313(16) 0.51134(10) 0.0143(4) Uani 1 1 d . . . . .
C11 C 0.52981(17) 0.37438(17) 0.41347(10) 0.0154(4) Uani 1 1 d . . . . .
C45 C 0.94542(17) 0.47788(17) 1.10292(10) 0.0158(4) Uani 1 1 d . . . . .
H45 H 0.981383 0.485807 1.141964 0.019 Uiso 1 1 calc R . . . .
C10 C 0.44880(18) 0.41933(17) 0.39801(10) 0.0173(5) Uani 1 1 d . . . . .
H10A H 0.444329 0.443593 0.358331 0.021 Uiso 1 1 calc R . . . .
C65 C 1.10088(18) 1.00398(17) 0.88003(10) 0.0175(5) Uani 1 1 d . . . . .
H65 H 1.088608 1.075581 0.883886 0.021 Uiso 1 1 calc R . . . .
C36 C 0.74219(19) 0.52472(18) 0.90313(10) 0.0206(5) Uani 1 1 d . . . . .
C29 C 0.90177(18) 0.55015(19) 0.52524(11) 0.0201(5) Uani 1 1 d . . . . .
H29 H 0.963460 0.610944 0.527761 0.024 Uiso 1 1 calc R . . . .
C49 C 0.78536(17) 0.65653(16) 1.13480(10) 0.0142(4) Uani 1 1 d . . . . .
C46 C 0.89600(16) 0.55189(16) 1.08501(10) 0.0133(4) Uani 1 1 d . . . . .
C52 C 0.62206(18) 0.66132(17) 1.10823(10) 0.0166(4) Uani 1 1 d . . . . .
C47 C 0.90128(17) 0.65200(16) 1.12730(9) 0.0136(4) Uani 1 1 d . . . . .
C25 C 0.72454(17) 0.44684(17) 0.39672(10) 0.0155(4) Uani 1 1 d . . . . .
C27 C 0.86837(18) 0.58862(18) 0.41832(11) 0.0201(5) Uani 1 1 d . . . . .
H27 H 0.924875 0.653016 0.416219 0.024 Uiso 1 1 calc R . . . .
C6 C 0.46861(18) 0.30160(17) 0.57256(10) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.38135(17) 0.39057(17) 0.49805(10) 0.0166(4) Uani 1 1 d . . . . .
H8 H 0.330820 0.396552 0.528206 0.020 Uiso 1 1 calc R . . . .
C5 C 0.37280(19) 0.27435(17) 0.60610(11) 0.0199(5) Uani 1 1 d . . . . .
H5A H 0.307236 0.279230 0.587484 0.024 Uiso 1 1 calc R . . . .
C43 C 0.88753(18) 0.38164(17) 1.00686(10) 0.0175(5) Uani 1 1 d . . . . .
H43 H 0.884380 0.322570 0.979065 0.021 Uiso 1 1 calc R . . . .
C9 C 0.37434(18) 0.42827(17) 0.44152(11) 0.0188(5) Uani 1 1 d . . . . .
H9A H 0.318947 0.460201 0.432287 0.023 Uiso 1 1 calc R . . . .
C48 C 0.95229(18) 0.64767(18) 1.19057(10) 0.0175(5) Uani 1 1 d . . . . .
H48A H 1.027337 0.645411 1.186140 0.026 Uiso 1 1 calc GR . . . .
H48B H 0.910310 0.583977 1.209608 0.026 Uiso 1 1 calc GR . . . .
H48C H 0.951835 0.710861 1.216409 0.026 Uiso 1 1 calc GR . . . .
C54 C 0.44527(18) 0.70884(19) 0.97986(11) 0.0216(5) Uani 1 1 d . . . . .
H54 H 0.376960 0.671474 1.000015 0.026 Uiso 1 1 calc R . . . .
C44 C 0.94126(18) 0.39153(17) 1.06243(10) 0.0179(5) Uani 1 1 d . . . . .
H44 H 0.975417 0.339750 1.073194 0.021 Uiso 1 1 calc R . . . .
C18 C 0.6539(2) 0.02047(19) 0.42282(11) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.626089 -0.050174 0.405366 0.028 Uiso 1 1 calc R . . . .
C12 C 0.62005(18) 0.36907(18) 0.36881(10) 0.0172(5) Uani 1 1 d . . . . .
C17 C 0.6330(2) 0.10015(19) 0.38968(11) 0.0220(5) Uani 1 1 d . . . . .
C51 C 0.61857(19) 0.63540(19) 1.16974(11) 0.0212(5) Uani 1 1 d . . . . .
H51 H 0.557026 0.622104 1.194701 0.025 Uiso 1 1 calc R . . . .
C66 C 1.0115(2) 0.93262(19) 0.83763(10) 0.0222(5) Uani 1 1 d . . . . .
H66A H 0.939720 0.928653 0.854707 0.027 Uiso 1 1 calc R . . . .
H66B H 1.019501 0.860066 0.834170 0.027 Uiso 1 1 calc R . . . .
C50 C 0.72151(19) 0.63300(18) 1.18686(10) 0.0191(5) Uani 1 1 d . . . . .
H50 H 0.744919 0.618409 1.225917 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3703(2) 0.24095(18) 0.66475(11) 0.0239(5) Uani 1 1 d . . . . .
H4A H 0.304400 0.223320 0.686006 0.029 Uiso 1 1 calc R . . . .
C70 C 1.2129(2) 1.0175(2) 0.85437(11) 0.0247(5) Uani 1 1 d . . . . .
H70A H 1.228623 0.948203 0.851459 0.030 Uiso 1 1 calc R . . . .
H70B H 1.268620 1.066872 0.882373 0.030 Uiso 1 1 calc R . . . .
C19 C 0.7257(2) -0.05336(18) 0.50897(11) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.677193 -0.122161 0.490301 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4658(2) 0.23359(19) 0.69207(11) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.465714 0.211436 0.732572 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5607(2) 0.25829(19) 0.66067(11) 0.0242(5) Uani 1 1 d . . . . .
H2 H 0.625067 0.251912 0.680046 0.029 Uiso 1 1 calc R . . . .
C30 C 0.9370(2) 0.53490(19) 0.63484(11) 0.0239(5) Uani 1 1 d . . . . .
H30 H 0.966973 0.476121 0.645942 0.029 Uiso 1 1 calc R . . . .
C35 C 1.0308(2) 0.6339(2) 0.63387(11) 0.0263(5) Uani 1 1 d . . . . .
H35A H 1.003658 0.693574 0.622462 0.032 Uiso 1 1 calc R . . . .
H35B H 1.082124 0.623292 0.602666 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5821(2) 0.1803(2) 0.31182(11) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.556366 0.194645 0.273284 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6897(2) 0.5018(2) 0.84459(11) 0.0254(5) Uani 1 1 d . . . . .
H37 H 0.663875 0.554693 0.827198 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5983(2) 0.4041(2) 0.30528(10) 0.0229(5) Uani 1 1 d . . . . .
H13A H 0.655030 0.395911 0.277728 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.598772 0.478691 0.308885 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.527258 0.360126 0.288738 0.034 Uiso 1 1 calc GR . . . .
C33 C 1.0136(2) 0.6719(2) 0.74749(11) 0.0273(5) Uani 1 1 d . . . . .
H33A H 0.987840 0.734723 0.741758 0.033 Uiso 1 1 calc R . . . .
H33B H 1.052459 0.682422 0.787887 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5881(2) 0.0837(2) 0.32951(12) 0.0299(6) Uani 1 1 d . . . . .
H16 H 0.565983 0.018116 0.305577 0.036 Uiso 1 1 calc R . . . .
C55 C 0.4470(2) 0.6526(2) 0.91738(12) 0.0276(5) Uani 1 1 d . . . . .
H55A H 0.440130 0.576818 0.922259 0.033 Uiso 1 1 calc R . . . .
H55B H 0.517332 0.684446 0.898540 0.033 Uiso 1 1 calc R . . . .
C69 C 1.2186(2) 1.0614(2) 0.79063(12) 0.0292(6) Uani 1 1 d . . . . .
H69A H 1.210564 1.133902 0.794260 0.035 Uiso 1 1 calc R . . . .
H69B H 1.290537 1.065727 0.773638 0.035 Uiso 1 1 calc R . . . .
C38 C 0.67430(19) 0.4065(2) 0.81180(11) 0.0254(5) Uani 1 1 d . . . . .
H38 H 0.640150 0.394460 0.772109 0.031 Uiso 1 1 calc R . . . .
C40 C 0.75827(19) 0.3469(2) 0.89526(12) 0.0258(5) Uani 1 1 d . . . . .
H40 H 0.779432 0.291303 0.912731 0.031 Uiso 1 1 calc R . . . .
C32 C 0.9166(2) 0.5728(2) 0.74607(12) 0.0323(6) Uani 1 1 d . . . . .
H32A H 0.864837 0.583495 0.777020 0.039 Uiso 1 1 calc R . . . .
H32B H 0.941866 0.511948 0.757193 0.039 Uiso 1 1 calc R . . . .
C39 C 0.7094(2) 0.3277(2) 0.83752(12) 0.0297(6) Uani 1 1 d . . . . .
H39 H 0.699886 0.261184 0.815466 0.036 Uiso 1 1 calc R . . . .
C67 C 1.0179(2) 0.9767(2) 0.77408(11) 0.0300(6) Uani 1 1 d . . . . .
H67A H 0.962005 0.927588 0.746097 0.036 Uiso 1 1 calc R . . . .
H67B H 1.002094 1.046002 0.777183 0.036 Uiso 1 1 calc R . . . .
C56 C 0.3544(2) 0.6614(2) 0.87542(12) 0.0313(6) Uani 1 1 d . . . . .
H56A H 0.360095 0.628226 0.834299 0.038 Uiso 1 1 calc R . . . .
H56B H 0.284031 0.622343 0.891924 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8579(2) 0.5468(2) 0.68307(12) 0.0293(6) Uani 1 1 d . . . . .
H31A H 0.797999 0.480062 0.683540 0.035 Uiso 1 1 calc R . . . .
H31B H 0.826272 0.604308 0.673316 0.035 Uiso 1 1 calc R . . . .
C34 C 1.0908(2) 0.6619(2) 0.69754(12) 0.0316(6) Uani 1 1 d . . . . .
H34A H 1.124916 0.605861 0.706772 0.038 Uiso 1 1 calc R . . . .
H34B H 1.149205 0.729642 0.696588 0.038 Uiso 1 1 calc R . . . .
C59 C 0.4479(2) 0.8242(2) 0.97486(12) 0.0277(6) Uani 1 1 d . . . . .
H59A H 0.518131 0.863720 0.958442 0.033 Uiso 1 1 calc R . . . .
H59B H 0.441876 0.856802 1.016076 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6946(3) -0.0397(2) 0.57481(13) 0.0423(8) Uani 1 1 d . . . . .
H20A H 0.616573 -0.043666 0.575848 0.051 Uiso 1 1 calc R . . . .
H20B H 0.737091 0.031063 0.592817 0.051 Uiso 1 1 calc R . . . .
C68 C 1.1299(2) 0.9909(2) 0.74747(12) 0.0315(6) Uani 1 1 d . . . . .
H68A H 1.142657 0.920715 0.740264 0.038 Uiso 1 1 calc R . . . .
H68B H 1.132326 1.023084 0.707608 0.038 Uiso 1 1 calc R . . . .
C58 C 0.3549(2) 0.8324(2) 0.93289(13) 0.0345(6) Uani 1 1 d . . . . .
H58A H 0.360850 0.908056 0.928346 0.041 Uiso 1 1 calc R . . . .
H58B H 0.284645 0.799558 0.951608 0.041 Uiso 1 1 calc R . . . .
C57 C 0.3573(2) 0.7768(2) 0.86983(13) 0.0360(7) Uani 1 1 d . . . . .
H57A H 0.294006 0.779830 0.844310 0.043 Uiso 1 1 calc R . . . .
H57B H 0.424144 0.814212 0.849328 0.043 Uiso 1 1 calc R . . . .
C21 C 0.7162(4) -0.1255(2) 0.61272(15) 0.0563(10) Uani 1 1 d . . . . .
H21A H 0.700083 -0.111965 0.656000 0.068 Uiso 1 1 calc R . . . .
H21B H 0.667140 -0.195497 0.597702 0.068 Uiso 1 1 calc R . . . .
C24 C 0.8428(2) -0.0555(2) 0.50428(17) 0.0421(8) Uani 1 1 d . . . . .
H24A H 0.892282 0.014490 0.519070 0.050 Uiso 1 1 calc R . . . .
H24B H 0.858124 -0.069398 0.460906 0.050 Uiso 1 1 calc R . . . .
C23 C 0.8639(3) -0.1420(2) 0.5426(2) 0.0582(11) Uani 1 1 d . . . . .
H23A H 0.821329 -0.212754 0.524487 0.070 Uiso 1 1 calc R . . . .
H23B H 0.941868 -0.138345 0.541806 0.070 Uiso 1 1 calc R . . . .
C22 C 0.8317(4) -0.1279(3) 0.60907(19) 0.0712(14) Uani 1 1 d . . . . .
H22A H 0.841508 -0.187056 0.632117 0.085 Uiso 1 1 calc R . . . .
H22B H 0.880340 -0.060902 0.628489 0.085 Uiso 1 1 calc R . . . .
C71 C 0.8831(5) 0.2205(3) 0.67398(17) 0.0862(17) Uani 1 1 d . . . . .
H71A H 0.905365 0.291610 0.695975 0.103 Uiso 1 1 calc R . . . .
H71B H 0.848673 0.226595 0.634072 0.103 Uiso 1 1 calc R . . . .
H10 H 1.149(4) 1.007(4) 0.969(2) 0.129 Uiso 1 1 d R . . . .
H4 H 0.742(5) 0.096(4) 0.491(2) 0.129 Uiso 1 1 d R . . . .
H9 H 0.600(5) 0.731(4) 1.003(3) 0.129 Uiso 1 1 d R . . . .
H5 H 0.815(5) 0.434(4) 0.574(2) 0.129 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0970
1.00 0.00 0.00 0.1440
0.00 -1.00 -1.00 0.0980
0.00 1.00 1.00 0.0630
0.00 0.00 1.00 0.0230
0.00 0.00 -1.00 0.0600
1.00 2.00 -1.00 0.0830
-1.00 -2.00 1.00 0.0890
0.00 -1.00 0.00 0.1090
0.00 1.00 0.00 0.0920
1.00 0.00 -2.00 0.1090
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
O2 Co2 Cl2 88.46(5) . . ?
O2 Co2 N8 129.13(8) . . ?
O2 Co2 N6 88.16(7) . . ?
O2 Co2 N7 132.72(8) . . ?
N8 Co2 Cl2 95.47(5) . . ?
N8 Co2 N6 84.32(7) . . ?
N8 Co2 N7 96.45(7) . . ?
N6 Co2 Cl2 175.44(5) . . ?
N7 Co2 Cl2 100.31(5) . . ?
N7 Co2 N6 84.24(7) . . ?
O1 Co1 Cl1 89.74(5) . . ?
O1 Co1 N3 111.99(7) . . ?
O1 Co1 N1 86.94(7) . . ?
O1 Co1 N2 148.33(8) . . ?
N3 Co1 Cl1 97.35(5) . . ?
N3 Co1 N1 82.99(7) . . ?
N3 Co1 N2 97.05(7) . . ?
N1 Co1 Cl1 176.54(5) . . ?
N2 Co1 Cl1 99.14(6) . . ?
N2 Co1 N1 84.23(7) . . ?
C1 O1 Co1 128.19(14) . . ?
C36 O2 Co2 134.06(15) . . ?
C63 N8 Co2 135.27(14) . . ?
C60 N8 Co2 116.42(14) . . ?
C60 N8 C63 106.98(17) . . ?
C64 N10 C65 126.76(19) . . ?
C64 N10 H10 116(4) . . ?
C65 N10 H10 116(4) . . ?
C42 N6 Co2 124.57(14) . . ?
C46 N6 Co2 114.91(13) . . ?
C46 N6 C42 119.67(18) . . ?
C49 N7 Co2 115.81(14) . . ?
C49 N7 C52 106.05(18) . . ?
C52 N7 Co2 137.13(15) . . ?
C28 N3 Co1 135.93(15) . . ?
C25 N3 Co1 116.55(14) . . ?
C25 N3 C28 106.68(18) . . ?
C7 N1 Co1 123.94(14) . . ?
C11 N1 Co1 115.57(14) . . ?
C11 N1 C7 119.43(18) . . ?
C14 N2 Co1 115.72(15) . . ?
C14 N2 C17 105.85(18) . . ?
C17 N2 Co1 137.37(16) . . ?
C53 N9 C54 125.9(2) . . ?
C53 N9 H9 119(4) . . ?
C54 N9 H9 114(4) . . ?
C18 N4 C19 125.1(2) . . ?
C18 N4 H4 121(4) . . ?
C19 N4 H4 114(4) . . ?
C29 N5 C30 126.2(2) . . ?
C29 N5 H5 119(3) . . ?
C30 N5 H5 114(3) . . ?
N8 C63 C62 109.38(18) . . ?
N8 C63 C64 118.99(19) . . ?
C64 C63 C62 131.5(2) . . ?
N8 C60 C61 110.46(19) . . ?
N8 C60 C47 120.16(18) . . ?
C61 C60 C47 129.26(19) . . ?
N9 C53 H53 117.0 . . ?
N9 C53 C52 126.1(2) . . ?
C52 C53 H53 117.0 . . ?
C63 C62 H62 126.8 . . ?
C61 C62 C63 106.50(19) . . ?
C61 C62 H62 126.8 . . ?
C60 C61 H61 126.7 . . ?
C62 C61 C60 106.68(19) . . ?
C62 C61 H61 126.7 . . ?
N3 C28 C29 125.9(2) . . ?
N3 C28 C27 109.26(19) . . ?
C29 C28 C27 124.5(2) . . ?
N2 C14 C12 121.45(19) . . ?
N2 C14 C15 111.4(2) . . ?
C15 C14 C12 126.8(2) . . ?
N10 C64 C63 125.2(2) . . ?
N10 C64 H64 117.4 . . ?
C63 C64 H64 117.4 . . ?
O1 C1 C6 124.4(2) . . ?
O1 C1 C2 117.6(2) . . ?
C2 C1 C6 118.0(2) . . ?
C36 C41 C42 124.9(2) . . ?
C40 C41 C42 118.5(2) . . ?
C40 C41 C36 116.6(2) . . ?
C25 C26 H26 126.7 . . ?
C27 C26 H26 126.7 . . ?
C27 C26 C25 106.6(2) . . ?
N6 C42 C41 121.22(19) . . ?
N6 C42 C43 119.2(2) . . ?
C43 C42 C41 119.53(19) . . ?
N1 C7 C6 120.62(19) . . ?
N1 C7 C8 120.2(2) . . ?
C8 C7 C6 119.20(19) . . ?
N1 C11 C10 122.2(2) . . ?
N1 C11 C12 116.32(19) . . ?
C10 C11 C12 121.4(2) . . ?
C46 C45 H45 120.8 . . ?
C46 C45 C44 118.3(2) . . ?
C44 C45 H45 120.8 . . ?
C11 C10 H10A 120.6 . . ?
C11 C10 C9 118.7(2) . . ?
C9 C10 H10A 120.6 . . ?
N10 C65 H65 107.6 . . ?
N10 C65 C66 113.04(18) . . ?
N10 C65 C70 108.69(18) . . ?
C66 C65 H65 107.6 . . ?
C66 C65 C70 111.96(19) . . ?
C70 C65 H65 107.6 . . ?
O2 C36 C41 125.4(2) . . ?
O2 C36 C37 115.9(2) . . ?
C37 C36 C41 118.7(2) . . ?
N5 C29 C28 128.0(2) . . ?
N5 C29 H29 116.0 . . ?
C28 C29 H29 116.0 . . ?
N7 C49 C47 121.29(19) . . ?
N7 C49 C50 111.00(19) . . ?
C50 C49 C47 127.40(19) . . ?
N6 C46 C45 122.7(2) . . ?
N6 C46 C47 116.62(18) . . ?
C45 C46 C47 120.71(19) . . ?
N7 C52 C53 124.8(2) . . ?
N7 C52 C51 109.61(19) . . ?
C53 C52 C51 125.6(2) . . ?
C60 C47 C46 106.82(17) . . ?
C60 C47 C48 108.35(17) . . ?
C49 C47 C60 113.58(17) . . ?
C49 C47 C46 107.32(17) . . ?
C49 C47 C48 108.99(17) . . ?
C48 C47 C46 111.84(17) . . ?
N3 C25 C26 110.62(19) . . ?
N3 C25 C12 120.08(19) . . ?
C26 C25 C12 129.0(2) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 C28 106.9(2) . . ?
C26 C27 H27 126.6 . . ?
C1 C6 C7 123.8(2) . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 118.2(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5A 118.6 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9A 120.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C54 H54 108.6 . . ?
N9 C54 C55 109.3(2) . . ?
N9 C54 C59 110.0(2) . . ?
C55 C54 H54 108.6 . . ?
C55 C54 C59 111.8(2) . . ?
C59 C54 H54 108.6 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.4(2) . . ?
C43 C44 H44 120.3 . . ?
N4 C18 H18 116.5 . . ?
N4 C18 C17 126.9(2) . . ?
C17 C18 H18 116.5 . . ?
C14 C12 C11 107.09(18) . . ?
C14 C12 C13 108.92(18) . . ?
C25 C12 C14 114.54(18) . . ?
C25 C12 C11 105.95(17) . . ?
C25 C12 C13 108.40(18) . . ?
C13 C12 C11 111.98(18) . . ?
N2 C17 C18 126.7(2) . . ?
N2 C17 C16 109.3(2) . . ?
C18 C17 C16 124.1(2) . . ?
C52 C51 H51 126.5 . . ?
C50 C51 C52 106.9(2) . . ?
C50 C51 H51 126.5 . . ?
C65 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C65 C66 C67 109.8(2) . . ?
H66A C66 H66B 108.2 . . ?
C67 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C49 C50 H50 126.8 . . ?
C51 C50 C49 106.4(2) . . ?
C51 C50 H50 126.8 . . ?
C5 C4 H4A 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C3 C4 H4A 120.6 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 C69 110.6(2) . . ?
H70A C70 H70B 108.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
N4 C19 H19 108.4 . . ?
N4 C19 C20 108.8(2) . . ?
N4 C19 C24 110.5(2) . . ?
C20 C19 H19 108.4 . . ?
C20 C19 C24 112.2(2) . . ?
C24 C19 H19 108.4 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.9 . . ?
N5 C30 H30 107.6 . . ?
N5 C30 C35 113.1(2) . . ?
N5 C30 C31 109.6(2) . . ?
C35 C30 H30 107.6 . . ?
C35 C30 C31 111.2(2) . . ?
C31 C30 H30 107.6 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 C34 110.7(2) . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C14 C15 H15 126.9 . . ?
C16 C15 C14 106.2(2) . . ?
C16 C15 H15 126.9 . . ?
C36 C37 H37 118.6 . . ?
C38 C37 C36 122.8(2) . . ?
C38 C37 H37 118.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 C32 110.7(2) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 C17 107.3(2) . . ?
C15 C16 H16 126.4 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C54 C55 C56 111.0(2) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 C70 110.9(2) . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C41 C40 H40 118.3 . . ?
C39 C40 C41 123.4(2) . . ?
C39 C40 H40 118.3 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C33 C32 C31 112.3(2) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C66 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 C66 111.7(2) . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 C55 111.4(2) . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C30 C31 C32 109.9(2) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 C35 111.4(2) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 C58 110.9(2) . . ?
H59A C59 H59B 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.9(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C69 C68 C67 111.0(2) . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C59 C58 C57 111.1(2) . . ?
H58A C58 H58B 108.0 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C56 C57 C58 110.8(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.6(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 C23 110.6(2) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 C24 110.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C21 C22 C23 111.8(3) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
Cl4 C71 H71A 109.5 . . ?
Cl4 C71 H71B 109.5 . . ?
Cl3 C71 Cl4 110.77(18) . . ?
Cl3 C71 H71A 109.5 . . ?
Cl3 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
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
Co2 Cl2 2.4712(6) . ?
Co2 O2 1.8751(17) . ?
Co2 N8 2.0047(18) . ?
Co2 N6 2.2247(18) . ?
Co2 N7 2.0245(18) . ?
Co1 Cl1 2.4358(6) . ?
Co1 O1 1.9203(16) . ?
Co1 N3 2.0142(18) . ?
Co1 N1 2.2236(18) . ?
Co1 N2 2.0276(18) . ?
Cl4 C71 1.788(5) . ?
Cl3 C71 1.753(5) . ?
O1 C1 1.323(3) . ?
O2 C36 1.310(3) . ?
N8 C63 1.387(3) . ?
N8 C60 1.342(3) . ?
N10 C64 1.306(3) . ?
N10 C65 1.473(3) . ?
N10 H10 0.89(6) . ?
N6 C42 1.356(3) . ?
N6 C46 1.353(3) . ?
N7 C49 1.347(3) . ?
N7 C52 1.391(3) . ?
N3 C28 1.388(3) . ?
N3 C25 1.340(3) . ?
N1 C7 1.355(3) . ?
N1 C11 1.352(3) . ?
N2 C14 1.347(3) . ?
N2 C17 1.393(3) . ?
N9 C53 1.302(3) . ?
N9 C54 1.465(3) . ?
N9 H9 0.85(6) . ?
N4 C18 1.303(3) . ?
N4 C19 1.462(3) . ?
N4 H4 0.88(6) . ?
N5 C29 1.280(3) . ?
N5 C30 1.481(3) . ?
N5 H5 1.03(6) . ?
C63 C62 1.409(3) . ?
C63 C64 1.407(3) . ?
C60 C61 1.414(3) . ?
C60 C47 1.525(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.396(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(3) . ?
C61 H61 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C27 1.413(3) . ?
C14 C12 1.529(3) . ?
C14 C15 1.408(3) . ?
C64 H64 0.9500 . ?
C1 C6 1.421(3) . ?
C1 C2 1.411(3) . ?
C41 C42 1.488(3) . ?
C41 C36 1.418(3) . ?
C41 C40 1.413(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.419(3) . ?
C26 C27 1.374(3) . ?
C42 C43 1.408(3) . ?
C7 C6 1.486(3) . ?
C7 C8 1.405(3) . ?
C11 C10 1.384(3) . ?
C11 C12 1.544(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(3) . ?
C45 C44 1.388(3) . ?
C10 H10A 0.9500 . ?
C10 C9 1.386(3) . ?
C65 H65 1.0000 . ?
C65 C66 1.518(3) . ?
C65 C70 1.522(3) . ?
C36 C37 1.412(3) . ?
C29 H29 0.9500 . ?
C49 C47 1.520(3) . ?
C49 C50 1.414(3) . ?
C46 C47 1.550(3) . ?
C52 C51 1.407(3) . ?
C47 C48 1.533(3) . ?
C25 C12 1.527(3) . ?
C27 H27 0.9500 . ?
C6 C5 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(3) . ?
C5 H5A 0.9500 . ?
C5 C4 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(3) . ?
C9 H9A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.520(3) . ?
C54 C59 1.522(3) . ?
C44 H44 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.396(3) . ?
C12 C13 1.537(3) . ?
C17 C16 1.408(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.378(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.534(3) . ?
C50 H50 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.387(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.537(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(4) . ?
C19 C24 1.520(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(4) . ?
C2 H2 0.9500 . ?
C30 H30 1.0000 . ?
C30 C35 1.503(4) . ?
C30 C31 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.552(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.524(4) . ?
C33 C34 1.514(4) . ?
C16 H16 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.526(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.518(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.377(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.532(3) . ?
C39 H39 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.528(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.525(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.528(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.537(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.536(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 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
Co2 O2 C36 C41 -12.4(4) . . . . ?
Co2 O2 C36 C37 169.42(19) . . . . ?
Co2 N8 C63 C62 165.96(15) . . . . ?
Co2 N8 C63 C64 -17.0(3) . . . . ?
Co2 N8 C60 C61 -168.92(14) . . . . ?
Co2 N8 C60 C47 14.9(2) . . . . ?
Co2 N6 C42 C41 -12.1(3) . . . . ?
Co2 N6 C42 C43 166.99(15) . . . . ?
Co2 N6 C46 C45 -168.78(16) . . . . ?
Co2 N6 C46 C47 9.5(2) . . . . ?
Co2 N7 C49 C47 2.9(3) . . . . ?
Co2 N7 C49 C50 -171.15(14) . . . . ?
Co2 N7 C52 C53 -11.1(4) . . . . ?
Co2 N7 C52 C51 167.62(17) . . . . ?
Co1 O1 C1 C6 -33.7(3) . . . . ?
Co1 O1 C1 C2 146.72(18) . . . . ?
Co1 N3 C28 C29 -18.7(3) . . . . ?
Co1 N3 C28 C27 168.19(16) . . . . ?
Co1 N3 C25 C26 -170.95(14) . . . . ?
Co1 N3 C25 C12 14.9(3) . . . . ?
Co1 N1 C7 C6 -12.9(3) . . . . ?
Co1 N1 C7 C8 166.25(15) . . . . ?
Co1 N1 C11 C10 -168.85(16) . . . . ?
Co1 N1 C11 C12 8.5(2) . . . . ?
Co1 N2 C14 C12 3.0(3) . . . . ?
Co1 N2 C14 C15 -170.76(16) . . . . ?
Co1 N2 C17 C18 -13.8(4) . . . . ?
Co1 N2 C17 C16 166.80(19) . . . . ?
Cl2 Co2 O2 C36 -173.8(2) . . . . ?
O1 C1 C6 C7 -3.5(3) . . . . ?
O1 C1 C6 C5 179.8(2) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
O2 C36 C37 C38 176.8(2) . . . . ?
N8 Co2 O2 C36 90.4(3) . . . . ?
N8 C63 C62 C61 -0.2(2) . . . . ?
N8 C63 C64 N10 178.3(2) . . . . ?
N8 C60 C61 C62 -0.1(2) . . . . ?
N8 C60 C47 C49 -62.0(3) . . . . ?
N8 C60 C47 C46 56.1(2) . . . . ?
N8 C60 C47 C48 176.79(18) . . . . ?
N10 C65 C66 C67 -179.58(19) . . . . ?
N10 C65 C70 C69 -177.61(19) . . . . ?
N6 Co2 O2 C36 9.2(2) . . . . ?
N6 C42 C43 C44 1.3(3) . . . . ?
N6 C46 C47 C60 -67.3(2) . . . . ?
N6 C46 C47 C49 54.8(2) . . . . ?
N6 C46 C47 C48 174.27(18) . . . . ?
N7 Co2 O2 C36 -71.2(3) . . . . ?
N7 C49 C47 C60 50.5(3) . . . . ?
N7 C49 C47 C46 -67.3(2) . . . . ?
N7 C49 C47 C48 171.43(19) . . . . ?
N7 C49 C50 C51 0.8(3) . . . . ?
N7 C52 C51 C50 0.2(3) . . . . ?
N3 C28 C29 N5 -2.5(4) . . . . ?
N3 C28 C27 C26 0.5(2) . . . . ?
N3 C25 C12 C14 -61.0(3) . . . . ?
N3 C25 C12 C11 56.8(3) . . . . ?
N3 C25 C12 C13 177.20(19) . . . . ?
N1 C7 C6 C1 25.9(3) . . . . ?
N1 C7 C6 C5 -157.43(19) . . . . ?
N1 C7 C8 C9 1.6(3) . . . . ?
N1 C11 C10 C9 1.6(3) . . . . ?
N1 C11 C12 C14 55.4(2) . . . . ?
N1 C11 C12 C25 -67.3(2) . . . . ?
N1 C11 C12 C13 174.73(19) . . . . ?
N2 C14 C12 C11 -67.6(3) . . . . ?
N2 C14 C12 C25 49.6(3) . . . . ?
N2 C14 C12 C13 171.2(2) . . . . ?
N2 C14 C15 C16 1.0(3) . . . . ?
N2 C17 C16 C15 0.9(3) . . . . ?
N9 C53 C52 N7 -7.8(4) . . . . ?
N9 C53 C52 C51 173.7(2) . . . . ?
N9 C54 C55 C56 -177.3(2) . . . . ?
N9 C54 C59 C58 177.1(2) . . . . ?
N4 C18 C17 N2 -8.7(4) . . . . ?
N4 C18 C17 C16 170.7(3) . . . . ?
N4 C19 C20 C21 -177.9(3) . . . . ?
N4 C19 C24 C23 177.0(3) . . . . ?
N5 C30 C35 C34 -178.5(2) . . . . ?
N5 C30 C31 C32 176.3(2) . . . . ?
C63 N8 C60 C61 -0.1(2) . . . . ?
C63 N8 C60 C47 -176.27(18) . . . . ?
C63 C62 C61 C60 0.2(2) . . . . ?
C60 N8 C63 C62 0.2(2) . . . . ?
C60 N8 C63 C64 177.25(18) . . . . ?
C53 N9 C54 C55 -128.4(3) . . . . ?
C53 N9 C54 C59 108.5(3) . . . . ?
C53 C52 C51 C50 178.9(2) . . . . ?
C62 C63 C64 N10 -5.4(4) . . . . ?
C61 C60 C47 C49 122.6(2) . . . . ?
C61 C60 C47 C46 -119.3(2) . . . . ?
C61 C60 C47 C48 1.4(3) . . . . ?
C28 N3 C25 C26 0.2(2) . . . . ?
C28 N3 C25 C12 -173.93(19) . . . . ?
C14 N2 C17 C18 179.2(2) . . . . ?
C14 N2 C17 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C64 N10 C65 C66 -4.5(3) . . . . ?
C64 N10 C65 C70 -129.4(2) . . . . ?
C64 C63 C62 C61 -176.8(2) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C41 C42 C43 C44 -179.7(2) . . . . ?
C41 C36 C37 C38 -1.5(4) . . . . ?
C41 C40 C39 C38 -2.2(4) . . . . ?
C26 C25 C12 C14 126.1(2) . . . . ?
C26 C25 C12 C11 -116.1(2) . . . . ?
C26 C25 C12 C13 4.2(3) . . . . ?
C42 N6 C46 C45 1.1(3) . . . . ?
C42 N6 C46 C47 179.35(18) . . . . ?
C42 C41 C36 O2 0.6(4) . . . . ?
C42 C41 C36 C37 178.7(2) . . . . ?
C42 C41 C40 C39 -177.0(2) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C7 N1 C11 C10 -0.2(3) . . . . ?
C7 N1 C11 C12 177.22(18) . . . . ?
C7 C6 C5 C4 -176.1(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C11 N1 C7 C6 179.46(18) . . . . ?
C11 N1 C7 C8 -1.4(3) . . . . ?
C11 C10 C9 C8 -1.3(3) . . . . ?
C45 C46 C47 C60 111.0(2) . . . . ?
C45 C46 C47 C49 -126.9(2) . . . . ?
C45 C46 C47 C48 -7.4(3) . . . . ?
C10 C11 C12 C14 -127.2(2) . . . . ?
C10 C11 C12 C25 110.2(2) . . . . ?
C10 C11 C12 C13 -7.8(3) . . . . ?
C65 N10 C64 C63 179.9(2) . . . . ?
C65 C66 C67 C68 55.8(3) . . . . ?
C65 C70 C69 C68 -55.8(3) . . . . ?
C36 C41 C42 N6 11.5(3) . . . . ?
C36 C41 C42 C43 -167.5(2) . . . . ?
C36 C41 C40 C39 2.2(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C29 N5 C30 C35 0.9(3) . . . . ?
C29 N5 C30 C31 125.6(3) . . . . ?
C29 C28 C27 C26 -172.8(2) . . . . ?
C49 N7 C52 C53 -178.4(2) . . . . ?
C49 N7 C52 C51 0.3(2) . . . . ?
C46 N6 C42 C41 179.12(18) . . . . ?
C46 N6 C42 C43 -1.8(3) . . . . ?
C46 C45 C44 C43 -0.9(3) . . . . ?
C52 N7 C49 C47 173.34(18) . . . . ?
C52 N7 C49 C50 -0.7(2) . . . . ?
C52 C51 C50 C49 -0.6(3) . . . . ?
C47 C60 C61 C62 175.7(2) . . . . ?
C47 C49 C50 C51 -172.7(2) . . . . ?
C25 N3 C28 C29 172.7(2) . . . . ?
C25 N3 C28 C27 -0.5(2) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C27 C28 C29 N5 169.6(2) . . . . ?
C27 C26 C25 N3 0.1(3) . . . . ?
C27 C26 C25 C12 173.6(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C7 C8 C9 -179.25(19) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C8 C7 C6 C1 -153.2(2) . . . . ?
C8 C7 C6 C5 23.4(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C54 N9 C53 C52 177.7(2) . . . . ?
C54 C55 C56 C57 55.4(3) . . . . ?
C54 C59 C58 C57 -55.7(3) . . . . ?
C44 C45 C46 N6 0.3(3) . . . . ?
C44 C45 C46 C47 -177.88(19) . . . . ?
C18 N4 C19 C20 -130.1(3) . . . . ?
C18 N4 C19 C24 106.3(3) . . . . ?
C18 C17 C16 C15 -178.6(2) . . . . ?
C12 C14 C15 C16 -172.4(2) . . . . ?
C12 C11 C10 C9 -175.69(19) . . . . ?
C17 N2 C14 C12 173.3(2) . . . . ?
C17 N2 C14 C15 -0.5(3) . . . . ?
C66 C65 C70 C69 56.8(3) . . . . ?
C66 C67 C68 C69 -56.0(3) . . . . ?
C50 C49 C47 C60 -136.5(2) . . . . ?
C50 C49 C47 C46 105.7(2) . . . . ?
C50 C49 C47 C48 -15.6(3) . . . . ?
C4 C3 C2 C1 0.7(4) . . . . ?
C70 C65 C66 C67 -56.4(3) . . . . ?
C70 C69 C68 C67 55.6(3) . . . . ?
C19 N4 C18 C17 178.8(2) . . . . ?
C19 C20 C21 C22 55.1(4) . . . . ?
C19 C24 C23 C22 -54.4(4) . . . . ?
C2 C1 C6 C7 176.1(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C30 N5 C29 C28 -179.1(2) . . . . ?
C30 C35 C34 C33 -55.5(3) . . . . ?
C35 C30 C31 C32 -57.9(3) . . . . ?
C15 C14 C12 C11 105.2(3) . . . . ?
C15 C14 C12 C25 -137.6(2) . . . . ?
C15 C14 C12 C13 -16.1(3) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C33 C32 C31 C30 56.4(3) . . . . ?
C55 C54 C59 C58 55.5(3) . . . . ?
C55 C56 C57 C58 -55.9(3) . . . . ?
C40 C41 C42 N6 -169.4(2) . . . . ?
C40 C41 C42 C43 11.6(3) . . . . ?
C40 C41 C36 O2 -178.5(2) . . . . ?
C40 C41 C36 C37 -0.4(3) . . . . ?
C32 C33 C34 C35 53.4(3) . . . . ?
C31 C30 C35 C34 57.7(3) . . . . ?
C34 C33 C32 C31 -54.6(3) . . . . ?
C59 C54 C55 C56 -55.3(3) . . . . ?
C59 C58 C57 C56 56.0(3) . . . . ?
C20 C19 C24 C23 55.3(3) . . . . ?
C20 C21 C22 C23 -55.6(4) . . . . ?
C24 C19 C20 C21 -55.3(3) . . . . ?
C24 C23 C22 C21 55.3(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.363 0.088 0.189 170.5 40.8 dichloromethane
2 0.637 0.912 0.811 170.5 41.5 'diethyl ether'
