#------------------------------------------------------------------------------
#$Date: 2022-02-03 22:35:39 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519285.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_4519285
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            'C54 H76 Co N2 O2'
_chemical_formula_weight         844.09
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-10 # Formatted by publCIF

;
_cell_angle_alpha                73.694(2)
_cell_angle_beta                 69.455(2)
_cell_angle_gamma                86.611(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2566(7)
_cell_length_b                   14.6272(6)
_cell_length_c                   15.6252(7)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.32
_cell_volume                     2925.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.813
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0697
_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)+(0.0544P)²+4.8329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12406
_reflns_number_total             15154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05586_si_006.cif
_cod_data_source_block           RM3
_cod_database_code               4519285
_publcif_datablock.id            {ac76be28-2bd9-4ffa-bcef-1f96fc82195f}
_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_min   0.940
_shelx_estimated_absorpt_t_max   0.965
_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 0.0692(2) 0.83955(19) 0.80037(17) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.0735(2) 0.9299(2) 0.8132(2) 0.0261(6) Uani 1 1 d . . . . .
C3 C -0.0080(2) 0.9539(2) 0.8848(2) 0.0313(7) Uani 1 1 d . . . . .
H3 H -0.007833 1.013754 0.894478 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0874(2) 0.8908(2) 0.9403(2) 0.0331(7) Uani 1 1 d . . . . .
H4 H -0.140880 0.908718 0.986382 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0893(2) 0.8004(2) 0.9289(2) 0.0304(6) Uani 1 1 d . . . . .
H5 H -0.143010 0.757800 0.968307 0.036 Uiso 1 1 calc R U . . .
C6 C -0.0107(2) 0.7727(2) 0.85824(18) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.1628(3) 0.9997(2) 0.7547(2) 0.0338(7) Uani 1 1 d . . . . .
H7 H 0.216544 0.965183 0.719331 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2029(3) 1.0385(2) 0.8167(3) 0.0417(8) Uani 1 1 d . . . . .
H8A H 0.152246 1.073949 0.851317 0.063 Uiso 1 1 calc R U . . .
H8B H 0.261148 1.079559 0.777225 0.063 Uiso 1 1 calc R U . . .
H8C H 0.220634 0.986456 0.860761 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1384(3) 1.0833(3) 0.6817(3) 0.0480(9) Uani 1 1 d . . . . .
H9A H 0.088939 1.120961 0.714426 0.072 Uiso 1 1 calc R U . . .
H9B H 0.112728 1.058928 0.642819 0.072 Uiso 1 1 calc R U . . .
H9C H 0.198150 1.122154 0.642164 0.072 Uiso 1 1 calc R U . . .
C10 C -0.0153(2) 0.6759(2) 0.8419(2) 0.0289(6) Uani 1 1 d . . . . .
H10 H 0.053826 0.655967 0.819300 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0584(3) 0.6832(3) 0.7630(3) 0.0466(9) Uani 1 1 d . . . . .
H11A H -0.124426 0.707569 0.780550 0.070 Uiso 1 1 calc R U . . .
H11B H -0.061993 0.621147 0.754496 0.070 Uiso 1 1 calc R U . . .
H11C H -0.015843 0.725410 0.704581 0.070 Uiso 1 1 calc R U . . .
C12 C -0.0734(3) 0.5976(3) 0.9307(3) 0.0489(10) Uani 1 1 d . . . . .
H12A H -0.047346 0.594265 0.980370 0.073 Uiso 1 1 calc R U . . .
H12B H -0.066355 0.537530 0.916066 0.073 Uiso 1 1 calc R U . . .
H12C H -0.143025 0.611934 0.951428 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1464(2) 0.85898(18) 0.63844(18) 0.0200(5) Uani 1 1 d . . . . .
H13 H 0.093310 0.898916 0.637388 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2144(2) 0.85504(18) 0.54703(17) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.30379(19) 0.80358(18) 0.53261(17) 0.0196(5) Uani 1 1 d . . . . .
C16 C 0.3620(2) 0.80153(18) 0.43721(18) 0.0210(5) Uani 1 1 d . . . . .
C17 C 0.3278(2) 0.85105(18) 0.36455(17) 0.0218(5) Uani 1 1 d . . . . .
H17 H 0.365255 0.848901 0.303031 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2405(2) 0.90432(18) 0.37714(18) 0.0215(5) Uani 1 1 d . . . . .
C19 C 0.1858(2) 0.90514(19) 0.46887(18) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.127968 0.939751 0.480039 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4560(2) 0.7424(2) 0.4175(2) 0.0275(6) Uani 1 1 d . . . . .
C21 C 0.4261(2) 0.6376(2) 0.4731(2) 0.0380(8) Uani 1 1 d . . . . .
H21A H 0.397045 0.632254 0.539924 0.057 Uiso 1 1 calc R U . . .
H21B H 0.484525 0.600164 0.461529 0.057 Uiso 1 1 calc R U . . .
H21C H 0.378130 0.614775 0.452694 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5353(2) 0.7780(2) 0.4478(2) 0.0348(7) Uani 1 1 d . . . . .
H22A H 0.555768 0.842844 0.411367 0.052 Uiso 1 1 calc R U . . .
H22B H 0.592328 0.738802 0.436804 0.052 Uiso 1 1 calc R U . . .
H22C H 0.507420 0.774644 0.514250 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5036(2) 0.7468(2) 0.3115(2) 0.0371(7) Uani 1 1 d . . . . .
H23A H 0.454666 0.726294 0.290745 0.056 Uiso 1 1 calc R U . . .
H23B H 0.559214 0.705677 0.302676 0.056 Uiso 1 1 calc R U . . .
H23C H 0.526798 0.811047 0.275056 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2047(2) 0.9507(2) 0.29368(19) 0.0261(6) Uani 1 1 d . . . . .
C25 C 0.1568(3) 0.8733(3) 0.2721(3) 0.0437(8) Uani 1 1 d . . . . .
H25A H 0.204349 0.825412 0.258668 0.066 Uiso 1 1 calc R U . . .
H25B H 0.137027 0.901056 0.217968 0.066 Uiso 1 1 calc R U . . .
H25C H 0.098944 0.844875 0.326191 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1292(3) 1.0266(3) 0.3153(2) 0.0514(11) Uani 1 1 d . . . . .
H26A H 0.112067 1.056733 0.259980 0.077 Uiso 1 1 calc R U . . .
H26B H 0.158053 1.073441 0.332236 0.077 Uiso 1 1 calc R U . . .
H26C H 0.069899 0.997400 0.367146 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2927(3) 0.9978(3) 0.2024(2) 0.0498(10) Uani 1 1 d . . . . .
H27A H 0.339238 0.950436 0.184773 0.075 Uiso 1 1 calc R U . . .
H27B H 0.326022 1.045997 0.213706 0.075 Uiso 1 1 calc R U . . .
H27C H 0.267599 1.026463 0.151854 0.075 Uiso 1 1 calc R U . . .
C28 C 0.3389(2) 0.79376(17) 0.86227(18) 0.0195(5) Uani 1 1 d . . . . .
C29 C 0.2828(2) 0.80307(18) 0.95308(19) 0.0221(5) Uani 1 1 d . . . . .
C30 C 0.3117(2) 0.8759(2) 0.9816(2) 0.0268(6) Uani 1 1 d . . . . .
H30 H 0.276689 0.882043 1.042181 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3912(2) 0.9388(2) 0.9216(2) 0.0304(6) Uani 1 1 d . . . . .
H31 H 0.410518 0.985811 0.942379 0.036 Uiso 1 1 calc R U . . .
C32 C 0.4422(2) 0.9319(2) 0.8299(2) 0.0299(6) Uani 1 1 d . . . . .
H32 H 0.493616 0.976399 0.788970 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4179(2) 0.85945(19) 0.7980(2) 0.0248(6) Uani 1 1 d . . . . .
C34 C 0.1904(2) 0.7379(2) 1.0205(2) 0.0251(6) Uani 1 1 d . . . . .
H34 H 0.172845 0.701648 0.983766 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1001(2) 0.7968(2) 1.0575(2) 0.0300(6) Uani 1 1 d . . . . .
H35A H 0.041957 0.754947 1.094789 0.045 Uiso 1 1 calc R U . . .
H35B H 0.087863 0.841188 1.004599 0.045 Uiso 1 1 calc R U . . .
H35C H 0.114015 0.830988 1.096194 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2102(2) 0.6666(2) 1.1034(2) 0.0370(7) Uani 1 1 d . . . . .
H36A H 0.260952 0.624762 1.079753 0.056 Uiso 1 1 calc R U . . .
H36B H 0.149591 0.629907 1.144941 0.056 Uiso 1 1 calc R U . . .
H36C H 0.232618 0.700096 1.137982 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4753(2) 0.8524(2) 0.6983(2) 0.0306(6) Uani 1 1 d . . . . .
H37 H 0.458005 0.790257 0.694377 0.037 Uiso 1 1 calc R U . A 1
C40 C 0.33880(19) 0.63219(18) 0.87830(18) 0.0191(5) Uani 1 1 d . . . . .
H40 H 0.370993 0.633827 0.920351 0.023 Uiso 1 1 calc R U . . .
C41 C 0.32145(19) 0.53891(17) 0.87184(17) 0.0185(5) Uani 1 1 d . . . . .
C42 C 0.26495(18) 0.52056(17) 0.81855(17) 0.0167(5) Uani 1 1 d . . . . .
C43 C 0.25494(18) 0.42391(17) 0.81775(17) 0.0174(5) Uani 1 1 d . . . . .
C44 C 0.30167(18) 0.35398(17) 0.86779(17) 0.0186(5) Uani 1 1 d . . . . .
H44 H 0.295709 0.291613 0.866036 0.022 Uiso 1 1 calc R U . . .
C45 C 0.35716(19) 0.37102(18) 0.92070(18) 0.0203(5) Uani 1 1 d . . . . .
C46 C 0.3646(2) 0.46357(19) 0.92261(18) 0.0216(5) Uani 1 1 d . . . . .
H46 H 0.399272 0.477048 0.958499 0.026 Uiso 1 1 calc R U . . .
C47 C 0.19674(19) 0.40016(17) 0.75981(18) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.2497(2) 0.4500(2) 0.65343(19) 0.0256(6) Uani 1 1 d . . . . .
H48A H 0.215349 0.432399 0.617086 0.038 Uiso 1 1 calc R U . . .
H48B H 0.317801 0.430839 0.633592 0.038 Uiso 1 1 calc R U . . .
H48C H 0.249139 0.517848 0.643244 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0885(2) 0.4325(2) 0.7921(2) 0.0260(6) Uani 1 1 d . . . . .
H49A H 0.055594 0.401735 0.858536 0.039 Uiso 1 1 calc R U . . .
H49B H 0.053140 0.415488 0.756175 0.039 Uiso 1 1 calc R U . . .
H49C H 0.089120 0.500337 0.781639 0.039 Uiso 1 1 calc R U . . .
C50 C 0.1904(2) 0.29218(19) 0.7721(2) 0.0262(6) Uani 1 1 d . . . . .
H50A H 0.159886 0.259349 0.838418 0.039 Uiso 1 1 calc R U . . .
H50B H 0.256661 0.270033 0.747991 0.039 Uiso 1 1 calc R U . . .
H50C H 0.150765 0.279878 0.737696 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4092(2) 0.2918(2) 0.9735(2) 0.0301(6) Uani 1 1 d . . . . .
C52 C 0.5224(3) 0.3167(3) 0.9345(4) 0.0592(12) Uani 1 1 d . . . . .
H52A H 0.555113 0.268563 0.968605 0.089 Uiso 1 1 calc R U . . .
H52B H 0.533668 0.377348 0.942392 0.089 Uiso 1 1 calc R U . . .
H52C H 0.549111 0.319590 0.868136 0.089 Uiso 1 1 calc R U . . .
C53 C 0.3686(4) 0.2856(3) 1.0810(3) 0.0706(15) Uani 1 1 d . . . . .
H53A H 0.298017 0.269383 1.106809 0.106 Uiso 1 1 calc R U . . .
H53B H 0.379970 0.346116 1.089274 0.106 Uiso 1 1 calc R U . . .
H53C H 0.402753 0.237569 1.113526 0.106 Uiso 1 1 calc R U . . .
C54 C 0.3953(2) 0.19415(19) 0.9624(2) 0.0314(6) Uani 1 1 d . . . . .
H54A H 0.325231 0.175864 0.987719 0.047 Uiso 1 1 calc R U . . .
H54B H 0.430180 0.148382 0.996298 0.047 Uiso 1 1 calc R U . . .
H54C H 0.421850 0.196451 0.896202 0.047 Uiso 1 1 calc R U . . .
Co1 Co 0.25425(3) 0.72184(2) 0.73497(2) 0.01498(9) Uani 1 1 d . . . . .
N1' N 0.31574(15) 0.71456(14) 0.83351(14) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.14791(16) 0.81460(14) 0.72333(14) 0.0174(4) Uani 1 1 d . . . . .
O1 O 0.33361(14) 0.75910(13) 0.60296(12) 0.0231(4) Uani 1 1 d . . . . .
O1' O 0.22320(13) 0.58854(12) 0.77190(13) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.4441(13) 0.9311(7) 0.6242(7) 0.072(4) Uani 0.636(19) 1 d . . P B 1
H38A H 0.374133 0.921891 0.635679 0.109 Uiso 0.636(19) 1 calc R U P B 1
H38B H 0.482820 0.927264 0.561266 0.109 Uiso 0.636(19) 1 calc R U P B 1
H38C H 0.455979 0.992612 0.629982 0.109 Uiso 0.636(19) 1 calc R U P B 1
C39 C 0.5866(8) 0.8613(11) 0.6698(9) 0.069(4) Uani 0.636(19) 1 d . . P B 1
H39A H 0.605491 0.922844 0.670721 0.103 Uiso 0.636(19) 1 calc R U P B 1
H39B H 0.617539 0.854194 0.606804 0.103 Uiso 0.636(19) 1 calc R U P B 1
H39C H 0.608391 0.812554 0.713581 0.103 Uiso 0.636(19) 1 calc R U P B 1
C39A C 0.5781(16) 0.8072(17) 0.6954(12) 0.062(6) Uani 0.364(19) 1 d . . P B 2
H39D H 0.611686 0.841091 0.721662 0.093 Uiso 0.364(19) 1 calc R U P B 2
H39E H 0.619012 0.811223 0.630771 0.093 Uiso 0.364(19) 1 calc R U P B 2
H39F H 0.566853 0.741551 0.732165 0.093 Uiso 0.364(19) 1 calc R U P B 2
C38A C 0.488(2) 0.9497(13) 0.6270(14) 0.072(4) Uani 0.364(19) 1 d . . P B 2
H38D H 0.423621 0.977715 0.636041 0.109 Uiso 0.364(19) 1 calc R U P B 2
H38E H 0.515568 0.943087 0.563620 0.109 Uiso 0.364(19) 1 calc R U P B 2
H38F H 0.532025 0.990031 0.636241 0.109 Uiso 0.364(19) 1 calc R U P B 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'
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 122.3(2) . . ?
C2 C1 N1 119.0(2) . . ?
C6 C1 N1 118.6(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C7 122.3(2) . . ?
C3 C2 C7 120.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 121.6(2) . . ?
C2 C7 C8 112.3(3) . . ?
C2 C7 C9 112.1(3) . . ?
C8 C7 C9 109.4(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 114.7(3) . . ?
C6 C10 C11 110.7(2) . . ?
C12 C10 C11 109.6(3) . . ?
C6 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 129.5(2) . . ?
N1 C13 H13 115.2 . . ?
C14 C13 H13 115.2 . . ?
C19 C14 C15 120.6(2) . . ?
C19 C14 C13 115.2(2) . . ?
C15 C14 C13 124.2(2) . . ?
O1 C15 C14 121.9(2) . . ?
O1 C15 C16 120.0(2) . . ?
C14 C15 C16 118.1(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C20 121.5(2) . . ?
C15 C16 C20 120.6(2) . . ?
C16 C17 C18 125.0(2) . . ?
C16 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
C19 C18 C17 116.3(2) . . ?
C19 C18 C24 122.3(2) . . ?
C17 C18 C24 121.2(2) . . ?
C18 C19 C14 122.2(2) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
C22 C20 C16 111.0(2) . . ?
C22 C20 C21 109.5(3) . . ?
C16 C20 C21 108.9(2) . . ?
C22 C20 C23 108.1(2) . . ?
C16 C20 C23 111.8(2) . . ?
C21 C20 C23 107.4(3) . . ?
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 . . ?
C26 C24 C25 109.5(3) . . ?
C26 C24 C18 112.0(2) . . ?
C25 C24 C18 108.7(2) . . ?
C26 C24 C27 107.8(3) . . ?
C25 C24 C27 107.0(3) . . ?
C18 C24 C27 111.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.8(2) . . ?
C29 C28 N1' 119.4(2) . . ?
C33 C28 N1' 118.9(2) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C34 119.4(2) . . ?
C28 C29 C34 122.5(2) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 117.4(3) . . ?
C32 C33 C37 120.6(3) . . ?
C28 C33 C37 122.0(2) . . ?
C36 C34 C35 110.1(2) . . ?
C36 C34 C29 112.7(2) . . ?
C35 C34 C29 111.0(2) . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C29 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C33 114.4(5) . . ?
C38A C37 C33 110.3(9) . . ?
C39 C37 C38 107.6(7) . . ?
C33 C37 C38 110.4(5) . . ?
C38A C37 C39A 112.4(12) . . ?
C33 C37 C39A 109.0(6) . . ?
C39 C37 H37 108.1 . . ?
C33 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
N1' C40 C41 129.0(2) . . ?
N1' C40 H40 115.5 . . ?
C41 C40 H40 115.5 . . ?
C46 C41 C42 120.6(2) . . ?
C46 C41 C40 115.5(2) . . ?
C42 C41 C40 123.9(2) . . ?
O1' C42 C41 121.9(2) . . ?
O1' C42 C43 120.4(2) . . ?
C41 C42 C43 117.7(2) . . ?
C44 C43 C42 118.3(2) . . ?
C44 C43 C47 121.7(2) . . ?
C42 C43 C47 120.0(2) . . ?
C43 C44 C45 124.6(2) . . ?
C43 C44 H44 117.7 . . ?
C45 C44 H44 117.7 . . ?
C46 C45 C44 116.7(2) . . ?
C46 C45 C51 120.5(2) . . ?
C44 C45 C51 122.8(2) . . ?
C45 C46 C41 122.1(2) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
C49 C47 C43 110.9(2) . . ?
C49 C47 C48 109.5(2) . . ?
C43 C47 C48 109.6(2) . . ?
C49 C47 C50 106.9(2) . . ?
C43 C47 C50 111.9(2) . . ?
C48 C47 C50 108.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C45 113.8(2) . . ?
C54 C51 C52 107.5(3) . . ?
C45 C51 C52 109.0(3) . . ?
C54 C51 C53 108.6(3) . . ?
C45 C51 C53 109.6(2) . . ?
C52 C51 C53 108.3(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1' Co1 O1 108.17(8) . . ?
O1' Co1 N1 120.01(8) . . ?
O1 Co1 N1 95.24(8) . . ?
O1' Co1 N1' 94.70(8) . . ?
O1 Co1 N1' 120.72(8) . . ?
N1 Co1 N1' 119.37(9) . . ?
C40 N1' C28 114.0(2) . . ?
C40 N1' Co1 119.52(17) . . ?
C28 N1' Co1 126.48(15) . . ?
C13 N1 C1 114.4(2) . . ?
C13 N1 Co1 118.90(17) . . ?
C1 N1 Co1 126.71(16) . . ?
C15 O1 Co1 126.95(16) . . ?
C42 O1' Co1 127.19(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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 1.399(4) . ?
C1 C6 1.408(4) . ?
C1 N1 1.446(3) . ?
C2 C3 1.409(4) . ?
C2 C7 1.521(5) . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9300 . ?
C6 C10 1.517(4) . ?
C7 C8 1.525(4) . ?
C7 C9 1.537(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.529(4) . ?
C10 C11 1.537(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.310(3) . ?
C13 C14 1.432(3) . ?
C13 H13 0.9300 . ?
C14 C19 1.417(3) . ?
C14 C15 1.422(3) . ?
C15 O1 1.306(3) . ?
C15 C16 1.437(3) . ?
C16 C17 1.392(4) . ?
C16 C20 1.536(4) . ?
C17 C18 1.412(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(4) . ?
C18 C24 1.533(4) . ?
C19 H19 0.9300 . ?
C20 C22 1.535(5) . ?
C20 C21 1.535(4) . ?
C20 C23 1.538(4) . ?
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 . ?
C24 C26 1.522(4) . ?
C24 C25 1.525(4) . ?
C24 C27 1.542(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.404(4) . ?
C28 C33 1.412(4) . ?
C28 N1' 1.447(3) . ?
C29 C30 1.396(4) . ?
C29 C34 1.538(4) . ?
C30 C31 1.380(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(4) . ?
C32 H32 0.9300 . ?
C33 C37 1.515(4) . ?
C34 C36 1.520(4) . ?
C34 C35 1.536(4) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C39 1.493(10) . ?
C37 C38A 1.516(18) . ?
C37 C38 1.554(11) . ?
C37 C39A 1.563(16) . ?
C37 H37 0.9800 . ?
C40 N1' 1.300(3) . ?
C40 C41 1.438(3) . ?
C40 H40 0.9300 . ?
C41 C46 1.412(3) . ?
C41 C42 1.427(4) . ?
C42 O1' 1.304(3) . ?
C42 C43 1.433(3) . ?
C43 C44 1.392(3) . ?
C43 C47 1.538(4) . ?
C44 C45 1.403(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(4) . ?
C45 C51 1.538(4) . ?
C46 H46 0.9300 . ?
C47 C49 1.536(4) . ?
C47 C48 1.539(4) . ?
C47 C50 1.541(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C54 1.518(4) . ?
C51 C52 1.538(5) . ?
C51 C53 1.551(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Co1 O1' 1.9031(17) . ?
Co1 O1 1.9066(18) . ?
Co1 N1 1.996(2) . ?
Co1 N1' 1.999(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{ac76be28-2bd9-4ffa-bcef-1f96fc82195f} '_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
{ac76be28-2bd9-4ffa-bcef-1f96fc82195f} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
