#------------------------------------------------------------------------------
#$Date: 2022-02-03 22:35:16 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519284.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_4519284
loop_
_publ_author_name
'Mills, L. Reginald'
'Gygi, David'
'Ludwig, Jacob R.'
'Simmons, Eric M.'
'Wisniewski, Steven R.'
'Kim, Junho'
'Chirik, Paul J.'
_publ_section_title
;
 Cobalt-Catalyzed C(sp2)--C(sp3) Suzuki--Miyaura Cross-Coupling Enabled by
 Well-Defined Precatalysts with L,X-Type Ligands
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1905
_journal_page_last               1918
_journal_paper_doi               10.1021/acscatal.1c05586
_journal_year                    2022
_chemical_formula_sum            'C78 H130 Cl2 Co2 N8 O8'
_chemical_formula_weight         1496.65
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-14 # Formatted by publCIF

;
_cell_angle_alpha                99.113(2)
_cell_angle_beta                 96.967(2)
_cell_angle_gamma                107.686(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1336(4)
_cell_length_b                   12.9774(5)
_cell_length_c                   18.9147(7)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.38
_cell_volume                     2074.56(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            117224
_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         28.770
_diffrn_reflns_theta_min         2.379
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+1.8718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9010
_reflns_number_total             10787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05586_si_002.cif
_cod_data_source_block           rm2
_cod_database_code               4519284
_publcif_datablock.id            {0b3e8a46-f216-455e-9daf-a21e5d4eebd6}
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
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
C1 C 0.35382(19) 0.51681(14) 0.74736(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.4382(2) 0.60878(14) 0.80282(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.3918(2) 0.70261(15) 0.80661(11) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.443950 0.764474 0.843343 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2697(2) 0.70469(16) 0.75661(11) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.240762 0.767851 0.759939 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1904(2) 0.61380(15) 0.70179(10) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.108808 0.616602 0.668419 0.029 Uiso 1 1 calc R U . . .
C6 C 0.23055(19) 0.51802(14) 0.69564(9) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.5735(2) 0.60949(15) 0.85844(10) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.600076 0.542955 0.842153 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5247(3) 0.60344(19) 0.93276(11) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.7189(2) 0.70955(18) 0.86368(12) 0.0309(4) Uani 1 1 d . . . . .
C10 C 0.1413(2) 0.41674(15) 0.63650(10) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.215126 0.379444 0.622434 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0132(2) 0.33549(16) 0.66496(11) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.0689(2) 0.44611(19) 0.56838(11) 0.0288(4) Uani 1 1 d . . . . .
C13 C 0.34207(19) 0.35166(14) 0.78473(9) 0.0165(3) Uani 1 1 d . . . . .
H13 H 0.275304 0.371729 0.813360 0.020 Uiso 1 1 calc R U . . .
C14 C 0.37178(19) 0.25096(14) 0.79281(9) 0.0165(3) Uani 1 1 d . . . . .
C15 C 0.47832(19) 0.20963(14) 0.75814(9) 0.0167(3) Uani 1 1 d . . . . .
C16 C 0.5032(2) 0.11203(14) 0.77639(9) 0.0181(3) Uani 1 1 d . . . . .
C17 C 0.4163(2) 0.06084(15) 0.82393(9) 0.0215(3) Uani 1 1 d . . . . .
H17 H 0.431297 -0.002995 0.834902 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3065(2) 0.09897(15) 0.85681(10) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.2890(2) 0.19485(14) 0.84136(9) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.220481 0.223709 0.863578 0.023 Uiso 1 1 calc R U . . .
C20 C 0.2145(2) 0.03834(17) 0.90912(11) 0.0301(4) Uani 1 1 d . . . . .
C24 C 0.6240(2) 0.06759(14) 0.74388(9) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.6390(2) -0.03301(17) 0.77302(11) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.5741(3) 0.03144(18) 0.66074(11) 0.0288(4) Uani 1 1 d . . . . .
C27 C 0.7861(2) 0.15668(17) 0.76366(12) 0.0268(4) Uani 1 1 d . . . . .
C28 C 0.5079(2) 0.32296(15) 0.52268(10) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.6454(3) 0.2844(2) 0.53197(14) 0.0377(5) Uani 1 1 d . . . . .
C30 C 0.2972(3) 0.3558(3) 0.45180(13) 0.0430(6) Uani 1 1 d . . . . .
C31 C 0.4816(3) 0.2843(2) 0.38906(12) 0.0418(5) Uani 1 1 d . . . . .
C32 C 0.0053(2) 0.40117(18) 0.91235(11) 0.0327(4) Uani 1 1 d . . . . .
C33 C 0.0169(3) 0.4907(2) 0.87011(14) 0.0404(5) Uani 1 1 d . . . . .
C34 C -0.1486(3) 0.2698(2) 0.97510(14) 0.0453(6) Uani 1 1 d . . . . .
C35 C -0.2663(3) 0.3915(3) 0.91760(15) 0.0471(6) Uani 1 1 d . . . . .
C36 C 0.8758(2) 0.08622(19) 0.40647(12) 0.0342(5) Uani 1 1 d . . . . .
C37 C 0.9412(3) 0.0831(3) 0.33671(13) 0.0435(6) Uani 1 1 d . . . . .
C38 C 0.7622(3) -0.0082(2) 0.49696(13) 0.0414(5) Uani 1 1 d . . . . .
C39 C 0.8377(3) -0.1139(2) 0.39697(14) 0.0417(5) Uani 1 1 d . . . . .
Cl1 Cl 0.77463(5) 0.53195(4) 0.70437(3) 0.02696(10) Uani 1 1 d . . . . .
Co1 Co 0.55141(3) 0.39133(2) 0.68258(2) 0.01758(6) Uani 1 1 d . . . . .
N1 N 0.39704(16) 0.41780(12) 0.74242(7) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.4346(2) 0.31955(14) 0.45735(8) 0.0271(3) Uani 1 1 d . . . . .
N3 N -0.1305(2) 0.35757(16) 0.93432(10) 0.0344(4) Uani 1 1 d . . . . .
N4 N 0.8340(2) -0.00729(15) 0.43255(9) 0.0315(4) Uani 1 1 d . . . . .
O1 O 0.55419(14) 0.25753(10) 0.71087(7) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.45837(15) 0.35900(11) 0.57758(7) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.11876(18) 0.36899(15) 0.92634(9) 0.0431(4) Uani 1 1 d . . . . .
O4 O 0.8619(2) 0.17225(15) 0.43779(11) 0.0557(5) Uani 1 1 d . . . . .
C21 C 0.1247(6) -0.0757(3) 0.8759(2) 0.0492(12) Uani 0.691(4) 1 d . . P A 1
H21A H 0.048498 -0.077978 0.835440 0.074 Uiso 0.691(4) 1 calc R U P A 1
H21B H 0.072787 -0.111177 0.911071 0.074 Uiso 0.691(4) 1 calc R U P A 1
H21C H 0.193498 -0.113449 0.859069 0.074 Uiso 0.691(4) 1 calc R U P A 1
C22 C 0.3397(5) 0.0420(3) 0.97748(18) 0.0426(9) Uani 0.691(4) 1 d . . P A 1
H22A H 0.286168 0.007332 1.012588 0.064 Uiso 0.691(4) 1 calc R U P A 1
H22B H 0.399805 0.117442 0.999328 0.064 Uiso 0.691(4) 1 calc R U P A 1
H22C H 0.408041 0.003298 0.961459 0.064 Uiso 0.691(4) 1 calc R U P A 1
C23 C 0.1122(4) 0.1022(3) 0.94234(18) 0.0370(8) Uani 0.691(4) 1 d . . P A 1
H23A H 0.032130 0.102785 0.904671 0.056 Uiso 0.691(4) 1 calc R U P A 1
H23B H 0.176335 0.176809 0.964309 0.056 Uiso 0.691(4) 1 calc R U P A 1
H23C H 0.064963 0.066643 0.978615 0.056 Uiso 0.691(4) 1 calc R U P A 1
C21A C 0.2211(10) -0.0852(6) 0.9038(4) 0.0353(18) Uani 0.309(4) 1 d . . P A 2
H21D H 0.327135 -0.081991 0.918167 0.053 Uiso 0.309(4) 1 calc R U P A 2
H21E H 0.182496 -0.125901 0.854550 0.053 Uiso 0.309(4) 1 calc R U P A 2
H21F H 0.157679 -0.121324 0.935410 0.053 Uiso 0.309(4) 1 calc R U P A 2
C22A C 0.2534(8) 0.0983(6) 0.9787(3) 0.0308(17) Uani 0.309(4) 1 d . . P A 2
H22D H 0.361852 0.111970 0.996790 0.046 Uiso 0.309(4) 1 calc R U P A 2
H22E H 0.190794 0.057749 1.008854 0.046 Uiso 0.309(4) 1 calc R U P A 2
H22F H 0.235038 0.167438 0.979358 0.046 Uiso 0.309(4) 1 calc R U P A 2
C23A C 0.0284(7) 0.0094(6) 0.8747(4) 0.0303(16) Uani 0.309(4) 1 d . . P A 2
H23D H -0.035066 -0.030660 0.904836 0.045 Uiso 0.309(4) 1 calc R U P A 2
H23E H 0.005444 -0.034753 0.826458 0.045 Uiso 0.309(4) 1 calc R U P A 2
H23F H 0.006585 0.076908 0.872926 0.045 Uiso 0.309(4) 1 calc R U P A 2
H8A H 0.611(3) 0.608(2) 0.9680(15) 0.045 Uiso 1 1 d . U . . .
H8B H 0.433(3) 0.537(2) 0.9311(14) 0.045 Uiso 1 1 d . U . . .
H8C H 0.489(3) 0.667(2) 0.9493(14) 0.045 Uiso 1 1 d . U . . .
H9A H 0.806(3) 0.707(2) 0.8976(14) 0.045 Uiso 1 1 d . U . . .
H9B H 0.703(3) 0.776(2) 0.8823(14) 0.045 Uiso 1 1 d . U . . .
H9C H 0.752(3) 0.713(2) 0.8171(15) 0.045 Uiso 1 1 d . U . . .
H11A H -0.043(3) 0.271(2) 0.6277(15) 0.045 Uiso 1 1 d . U . . .
H11B H -0.063(3) 0.369(2) 0.6803(14) 0.045 Uiso 1 1 d . U . . .
H11C H 0.055(3) 0.311(2) 0.7048(14) 0.045 Uiso 1 1 d . U . . .
H12A H 0.025(3) 0.381(2) 0.5313(15) 0.045 Uiso 1 1 d . U . . .
H12B H 0.150(3) 0.501(2) 0.5490(14) 0.045 Uiso 1 1 d . U . . .
H12C H -0.016(3) 0.476(2) 0.5785(14) 0.045 Uiso 1 1 d . U . . .
H25A H 0.721(3) -0.057(2) 0.7530(14) 0.045 Uiso 1 1 d . U . . .
H25B H 0.541(3) -0.094(2) 0.7610(14) 0.045 Uiso 1 1 d . U . . .
H25C H 0.668(3) -0.016(2) 0.8251(15) 0.045 Uiso 1 1 d . U . . .
H26A H 0.566(3) 0.091(2) 0.6394(14) 0.045 Uiso 1 1 d . U . . .
H26B H 0.470(3) -0.029(2) 0.6469(14) 0.045 Uiso 1 1 d . U . . .
H26C H 0.651(3) 0.001(2) 0.6416(14) 0.045 Uiso 1 1 d . U . . .
H27A H 0.787(3) 0.223(2) 0.7468(14) 0.045 Uiso 1 1 d . U . . .
H27B H 0.862(3) 0.128(2) 0.7420(14) 0.045 Uiso 1 1 d . U . . .
H27C H 0.825(3) 0.177(2) 0.8147(15) 0.045 Uiso 1 1 d . U . . .
H29A H 0.623(3) 0.213(2) 0.5009(15) 0.045 Uiso 1 1 d . U . . .
H29B H 0.665(3) 0.272(2) 0.5787(15) 0.045 Uiso 1 1 d . U . . .
H29C H 0.730(3) 0.326(2) 0.5200(14) 0.045 Uiso 1 1 d . U . . .
H30A H 0.274(3) 0.361(2) 0.4055(15) 0.045 Uiso 1 1 d . U . . .
H30B H 0.323(3) 0.430(2) 0.4874(15) 0.045 Uiso 1 1 d . U . . .
H30C H 0.217(3) 0.303(2) 0.4643(14) 0.045 Uiso 1 1 d . U . . .
H31A H 0.501(3) 0.341(2) 0.3617(14) 0.045 Uiso 1 1 d . U . . .
H31B H 0.401(3) 0.222(2) 0.3614(15) 0.045 Uiso 1 1 d . U . . .
H31C H 0.574(3) 0.262(2) 0.3968(14) 0.045 Uiso 1 1 d . U . . .
H33A H -0.023(3) 0.546(2) 0.8917(14) 0.045 Uiso 1 1 d . U . . .
H33B H -0.044(3) 0.464(2) 0.8247(15) 0.045 Uiso 1 1 d . U . . .
H33C H 0.122(3) 0.520(2) 0.8668(14) 0.045 Uiso 1 1 d . U . . .
H34A H -0.187(3) 0.291(2) 1.0206(15) 0.045 Uiso 1 1 d . U . . .
H34B H -0.053(3) 0.259(2) 0.9875(14) 0.045 Uiso 1 1 d . U . . .
H34C H -0.226(3) 0.202(2) 0.9467(15) 0.045 Uiso 1 1 d . U . . .
H35A H -0.357(3) 0.330(2) 0.9149(14) 0.045 Uiso 1 1 d . U . . .
H35B H -0.271(3) 0.409(2) 0.8701(15) 0.045 Uiso 1 1 d . U . . .
H35C H -0.264(3) 0.452(2) 0.9526(15) 0.045 Uiso 1 1 d . U . . .
H37A H 1.035(3) 0.060(2) 0.3407(14) 0.045 Uiso 1 1 d . U . . .
H37B H 0.971(3) 0.158(2) 0.3283(14) 0.045 Uiso 1 1 d . U . . .
H37C H 0.865(3) 0.030(2) 0.2968(15) 0.045 Uiso 1 1 d . U . . .
H38A H 0.802(3) -0.050(2) 0.5296(14) 0.045 Uiso 1 1 d . U . . .
H38B H 0.650(3) -0.045(2) 0.4847(14) 0.045 Uiso 1 1 d . U . . .
H38C H 0.786(3) 0.065(2) 0.5224(15) 0.045 Uiso 1 1 d . U . . .
H39A H 0.897(3) -0.144(2) 0.4307(15) 0.045 Uiso 1 1 d . U . . .
H39B H 0.888(3) -0.106(2) 0.3578(15) 0.045 Uiso 1 1 d . U . . .
H39C H 0.731(3) -0.167(2) 0.3803(14) 0.045 Uiso 1 1 d . U . . .
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_
_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
C2 C1 C6 122.33(16) . . ?
C2 C1 N1 118.86(15) . . ?
C6 C1 N1 118.80(15) . . ?
C3 C2 C1 117.33(16) . . ?
C3 C2 C7 119.66(16) . . ?
C1 C2 C7 123.01(15) . . ?
C4 C3 C2 121.02(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.49(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.05(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.76(16) . . ?
C5 C6 C10 121.31(16) . . ?
C1 C6 C10 120.90(15) . . ?
C2 C7 C9 111.86(16) . . ?
C2 C7 C8 110.49(16) . . ?
C9 C7 C8 111.44(16) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 110.5(16) . . ?
C7 C8 H8B 112.8(15) . . ?
H8A C8 H8B 112(2) . . ?
C7 C8 H8C 109.8(15) . . ?
H8A C8 H8C 107(2) . . ?
H8B C8 H8C 105(2) . . ?
C7 C9 H9A 110.8(16) . . ?
C7 C9 H9B 111.6(16) . . ?
H9A C9 H9B 105(2) . . ?
C7 C9 H9C 112.0(16) . . ?
H9A C9 H9C 107(2) . . ?
H9B C9 H9C 110(2) . . ?
C6 C10 C12 112.56(16) . . ?
C6 C10 C11 110.84(15) . . ?
C12 C10 C11 109.53(15) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 110.9(15) . . ?
C10 C11 H11B 111.3(15) . . ?
H11A C11 H11B 107(2) . . ?
C10 C11 H11C 112.0(16) . . ?
H11A C11 H11C 107(2) . . ?
H11B C11 H11C 108(2) . . ?
C10 C12 H12A 109.1(16) . . ?
C10 C12 H12B 111.3(15) . . ?
H12A C12 H12B 107(2) . . ?
C10 C12 H12C 110.8(15) . . ?
H12A C12 H12C 108(2) . . ?
H12B C12 H12C 110(2) . . ?
N1 C13 C14 127.95(15) . . ?
N1 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C19 C14 C15 120.57(15) . . ?
C19 C14 C13 114.36(15) . . ?
C15 C14 C13 125.03(15) . . ?
O1 C15 C14 122.49(15) . . ?
O1 C15 C16 119.51(15) . . ?
C14 C15 C16 118.00(14) . . ?
C17 C16 C15 117.99(15) . . ?
C17 C16 C24 121.83(15) . . ?
C15 C16 C24 120.18(14) . . ?
C16 C17 C18 124.50(16) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C19 C18 C17 116.83(15) . . ?
C19 C18 C20 121.38(16) . . ?
C17 C18 C20 121.77(16) . . ?
C18 C19 C14 122.01(16) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
C22A C20 C18 112.7(3) . . ?
C21 C20 C18 112.3(2) . . ?
C21 C20 C23 112.2(3) . . ?
C18 C20 C23 111.41(17) . . ?
C21 C20 C22 109.4(3) . . ?
C18 C20 C22 106.89(19) . . ?
C23 C20 C22 104.1(2) . . ?
C22A C20 C21A 113.0(4) . . ?
C18 C20 C21A 112.3(3) . . ?
C22A C20 C23A 112.3(4) . . ?
C18 C20 C23A 105.9(2) . . ?
C21A C20 C23A 99.6(4) . . ?
C25 C24 C27 107.06(15) . . ?
C25 C24 C26 107.44(15) . . ?
C27 C24 C26 110.21(16) . . ?
C25 C24 C16 112.10(14) . . ?
C27 C24 C16 110.20(15) . . ?
C26 C24 C16 109.76(15) . . ?
C24 C25 H25A 110.0(15) . . ?
C24 C25 H25B 111.8(15) . . ?
H25A C25 H25B 109(2) . . ?
C24 C25 H25C 111.2(16) . . ?
H25A C25 H25C 107(2) . . ?
H25B C25 H25C 107(2) . . ?
C24 C26 H26A 111.4(16) . . ?
C24 C26 H26B 111.2(15) . . ?
H26A C26 H26B 107(2) . . ?
C24 C26 H26C 108.2(15) . . ?
H26A C26 H26C 111(2) . . ?
H26B C26 H26C 108(2) . . ?
C24 C27 H27A 112.2(16) . . ?
C24 C27 H27B 109.3(15) . . ?
H27A C27 H27B 109(2) . . ?
C24 C27 H27C 112.9(16) . . ?
H27A C27 H27C 108(2) . . ?
H27B C27 H27C 106(2) . . ?
O2 C28 N2 118.63(17) . . ?
O2 C28 C29 120.27(17) . . ?
N2 C28 C29 121.09(18) . . ?
C28 C29 H29A 110.2(16) . . ?
C28 C29 H29B 110.5(16) . . ?
H29A C29 H29B 104(2) . . ?
C28 C29 H29C 115.5(18) . . ?
H29A C29 H29C 104(2) . . ?
H29B C29 H29C 112(2) . . ?
N2 C30 H30A 106.7(17) . . ?
N2 C30 H30B 109.1(15) . . ?
H30A C30 H30B 112(2) . . ?
N2 C30 H30C 108.0(17) . . ?
H30A C30 H30C 111(2) . . ?
H30B C30 H30C 110(2) . . ?
N2 C31 H31A 111.0(16) . . ?
N2 C31 H31B 109.0(16) . . ?
H31A C31 H31B 109(2) . . ?
N2 C31 H31C 112.2(16) . . ?
H31A C31 H31C 109(2) . . ?
H31B C31 H31C 106(2) . . ?
O3 C32 N3 121.7(2) . . ?
O3 C32 C33 120.4(2) . . ?
N3 C32 C33 117.9(2) . . ?
C32 C33 H33A 112.6(16) . . ?
C32 C33 H33B 111.5(17) . . ?
H33A C33 H33B 103(2) . . ?
C32 C33 H33C 106.4(16) . . ?
H33A C33 H33C 112(2) . . ?
H33B C33 H33C 111(2) . . ?
N3 C34 H34A 109.2(15) . . ?
N3 C34 H34B 110.2(17) . . ?
H34A C34 H34B 109(2) . . ?
N3 C34 H34C 109.8(16) . . ?
H34A C34 H34C 108(2) . . ?
H34B C34 H34C 111(2) . . ?
N3 C35 H35A 108.1(17) . . ?
N3 C35 H35B 109.7(16) . . ?
H35A C35 H35B 106(2) . . ?
N3 C35 H35C 111.2(17) . . ?
H35A C35 H35C 111(2) . . ?
H35B C35 H35C 110(2) . . ?
O4 C36 N4 121.7(2) . . ?
O4 C36 C37 120.1(2) . . ?
N4 C36 C37 118.2(2) . . ?
C36 C37 H37A 111.9(15) . . ?
C36 C37 H37B 106.7(16) . . ?
H37A C37 H37B 108(2) . . ?
C36 C37 H37C 110.8(16) . . ?
H37A C37 H37C 106(2) . . ?
H37B C37 H37C 113(2) . . ?
N4 C38 H38A 111.1(15) . . ?
N4 C38 H38B 111.7(15) . . ?
H38A C38 H38B 105(2) . . ?
N4 C38 H38C 109.2(16) . . ?
H38A C38 H38C 109(2) . . ?
H38B C38 H38C 111(2) . . ?
N4 C39 H39A 110.3(15) . . ?
N4 C39 H39B 109.8(17) . . ?
H39A C39 H39B 107(2) . . ?
N4 C39 H39C 110.5(15) . . ?
H39A C39 H39C 109(2) . . ?
H39B C39 H39C 109(2) . . ?
O1 Co1 N1 96.12(5) . . ?
O1 Co1 O2 109.30(6) . . ?
N1 Co1 O2 109.60(5) . . ?
O1 Co1 Cl1 118.34(4) . . ?
N1 Co1 Cl1 113.62(4) . . ?
O2 Co1 Cl1 109.13(4) . . ?
C13 N1 C1 116.69(14) . . ?
C13 N1 Co1 120.81(11) . . ?
C1 N1 Co1 122.16(10) . . ?
C28 N2 C31 124.97(19) . . ?
C28 N2 C30 118.45(17) . . ?
C31 N2 C30 116.56(19) . . ?
C32 N3 C35 123.1(2) . . ?
C32 N3 C34 120.1(2) . . ?
C35 N3 C34 116.7(2) . . ?
C36 N4 C38 119.2(2) . . ?
C36 N4 C39 125.37(19) . . ?
C38 N4 C39 115.1(2) . . ?
C15 O1 Co1 127.40(11) . . ?
C28 O2 Co1 129.57(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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
C1 C2 1.403(2) . ?
C1 C6 1.405(2) . ?
C1 N1 1.447(2) . ?
C2 C3 1.400(3) . ?
C2 C7 1.520(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9300 . ?
C6 C10 1.518(2) . ?
C7 C9 1.529(3) . ?
C7 C8 1.532(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.94(3) . ?
C8 H8B 1.00(3) . ?
C8 H8C 1.00(3) . ?
C9 H9A 0.97(3) . ?
C9 H9B 0.94(3) . ?
C9 H9C 0.97(3) . ?
C10 C12 1.531(3) . ?
C10 C11 1.534(2) . ?
C10 H10 0.9800 . ?
C11 H11A 0.96(3) . ?
C11 H11B 0.97(3) . ?
C11 H11C 0.95(3) . ?
C12 H12A 0.95(3) . ?
C12 H12B 1.01(3) . ?
C12 H12C 0.99(3) . ?
C13 N1 1.297(2) . ?
C13 C14 1.440(2) . ?
C13 H13 0.9300 . ?
C14 C19 1.411(2) . ?
C14 C15 1.423(2) . ?
C15 O1 1.3156(19) . ?
C15 C16 1.439(2) . ?
C16 C17 1.387(2) . ?
C16 C24 1.538(2) . ?
C17 C18 1.411(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(2) . ?
C18 C20 1.533(2) . ?
C19 H19 0.9300 . ?
C20 C22A 1.363(6) . ?
C20 C21 1.449(4) . ?
C20 C23 1.550(4) . ?
C20 C22 1.604(4) . ?
C20 C21A 1.610(7) . ?
C20 C23A 1.649(7) . ?
C24 C25 1.531(2) . ?
C24 C27 1.535(3) . ?
C24 C26 1.537(3) . ?
C25 H25A 0.99(3) . ?
C25 H25B 0.97(3) . ?
C25 H25C 0.96(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 1.00(3) . ?
C26 H26C 0.98(3) . ?
C27 H27A 0.96(3) . ?
C27 H27B 0.98(3) . ?
C27 H27C 0.95(3) . ?
C28 O2 1.261(2) . ?
C28 N2 1.319(2) . ?
C28 C29 1.488(3) . ?
C29 H29A 0.96(3) . ?
C29 H29B 0.93(3) . ?
C29 H29C 0.88(3) . ?
C30 N2 1.466(3) . ?
C30 H30A 0.89(3) . ?
C30 H30B 1.03(3) . ?
C30 H30C 0.92(3) . ?
C31 N2 1.459(3) . ?
C31 H31A 0.96(3) . ?
C31 H31B 0.94(3) . ?
C31 H31C 0.97(3) . ?
C32 O3 1.245(3) . ?
C32 N3 1.343(3) . ?
C32 C33 1.497(3) . ?
C33 H33A 0.96(3) . ?
C33 H33B 0.92(3) . ?
C33 H33C 0.93(3) . ?
C34 N3 1.454(3) . ?
C34 H34A 1.00(3) . ?
C34 H34B 0.93(3) . ?
C34 H34C 0.97(3) . ?
C35 N3 1.454(3) . ?
C35 H35A 0.95(3) . ?
C35 H35B 0.96(3) . ?
C35 H35C 0.93(3) . ?
C36 O4 1.228(3) . ?
C36 N4 1.348(3) . ?
C36 C37 1.513(3) . ?
C37 H37A 0.99(3) . ?
C37 H37B 0.97(3) . ?
C37 H37C 0.97(3) . ?
C38 N4 1.452(3) . ?
C38 H38A 0.99(3) . ?
C38 H38B 0.97(3) . ?
C38 H38C 0.94(3) . ?
C39 N4 1.452(3) . ?
C39 H39A 0.99(3) . ?
C39 H39B 0.92(3) . ?
C39 H39C 0.99(3) . ?
Cl1 Co1 2.2258(5) . ?
Co1 O1 1.9025(12) . ?
Co1 N1 1.9864(14) . ?
Co1 O2 1.9882(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
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
C6 C1 C2 C3 2.0(2) . . . . ?
N1 C1 C2 C3 -179.12(15) . . . . ?
C6 C1 C2 C7 -178.97(16) . . . . ?
N1 C1 C2 C7 -0.1(2) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C7 C2 C3 C4 179.67(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C10 178.55(17) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
N1 C1 C6 C5 179.56(15) . . . . ?
C2 C1 C6 C10 -179.76(15) . . . . ?
N1 C1 C6 C10 1.4(2) . . . . ?
C3 C2 C7 C9 -52.3(2) . . . . ?
C1 C2 C7 C9 128.70(18) . . . . ?
C3 C2 C7 C8 72.5(2) . . . . ?
C1 C2 C7 C8 -106.5(2) . . . . ?
C5 C6 C10 C12 28.1(2) . . . . ?
C1 C6 C10 C12 -153.76(16) . . . . ?
C5 C6 C10 C11 -94.92(19) . . . . ?
C1 C6 C10 C11 83.19(19) . . . . ?
N1 C13 C14 C19 -177.50(17) . . . . ?
N1 C13 C14 C15 4.6(3) . . . . ?
C19 C14 C15 O1 177.88(16) . . . . ?
C13 C14 C15 O1 -4.4(3) . . . . ?
C19 C14 C15 C16 -2.4(2) . . . . ?
C13 C14 C15 C16 175.30(16) . . . . ?
O1 C15 C16 C17 -177.19(16) . . . . ?
C14 C15 C16 C17 3.1(2) . . . . ?
O1 C15 C16 C24 3.2(2) . . . . ?
C14 C15 C16 C24 -176.52(15) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C24 C16 C17 C18 178.48(17) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C16 C17 C18 C20 -179.86(18) . . . . ?
C17 C18 C19 C14 2.4(3) . . . . ?
C20 C18 C19 C14 -179.37(17) . . . . ?
C15 C14 C19 C18 -0.4(3) . . . . ?
C13 C14 C19 C18 -178.35(16) . . . . ?
C19 C18 C20 C22A -65.0(4) . . . . ?
C17 C18 C20 C22A 113.1(4) . . . . ?
C19 C18 C20 C21 124.1(3) . . . . ?
C17 C18 C20 C21 -57.7(3) . . . . ?
C19 C18 C20 C23 -2.8(3) . . . . ?
C17 C18 C20 C23 175.4(2) . . . . ?
C19 C18 C20 C22 -115.9(2) . . . . ?
C17 C18 C20 C22 62.2(3) . . . . ?
C19 C18 C20 C21A 165.9(4) . . . . ?
C17 C18 C20 C21A -15.9(4) . . . . ?
C19 C18 C20 C23A 58.1(3) . . . . ?
C17 C18 C20 C23A -123.7(3) . . . . ?
C17 C16 C24 C25 -2.6(2) . . . . ?
C15 C16 C24 C25 177.03(16) . . . . ?
C17 C16 C24 C27 -121.73(18) . . . . ?
C15 C16 C24 C27 57.9(2) . . . . ?
C17 C16 C24 C26 116.71(19) . . . . ?
C15 C16 C24 C26 -63.7(2) . . . . ?
C14 C13 N1 C1 -177.23(16) . . . . ?
C14 C13 N1 Co1 -3.9(2) . . . . ?
C2 C1 N1 C13 82.50(19) . . . . ?
C6 C1 N1 C13 -98.61(18) . . . . ?
C2 C1 N1 Co1 -90.78(16) . . . . ?
C6 C1 N1 Co1 88.11(17) . . . . ?
O2 C28 N2 C31 177.45(19) . . . . ?
C29 C28 N2 C31 -3.1(3) . . . . ?
O2 C28 N2 C30 -1.2(3) . . . . ?
C29 C28 N2 C30 178.3(2) . . . . ?
O3 C32 N3 C35 -178.6(2) . . . . ?
C33 C32 N3 C35 1.4(3) . . . . ?
O3 C32 N3 C34 -0.5(3) . . . . ?
C33 C32 N3 C34 179.6(2) . . . . ?
O4 C36 N4 C38 3.7(3) . . . . ?
C37 C36 N4 C38 -176.3(2) . . . . ?
O4 C36 N4 C39 176.1(2) . . . . ?
C37 C36 N4 C39 -3.9(3) . . . . ?
C14 C15 O1 Co1 3.9(2) . . . . ?
C16 C15 O1 Co1 -175.74(12) . . . . ?
N2 C28 O2 Co1 -172.47(12) . . . . ?
C29 C28 O2 Co1 8.0(3) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{0b3e8a46-f216-455e-9daf-a21e5d4eebd6} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{0b3e8a46-f216-455e-9daf-a21e5d4eebd6} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
