#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:18:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179054 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301657.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_4301657
loop_
_publ_author_name
'Chengbao Ni'
'James C. Fettinger'
'Gary J. Long'
'Philip P. Power'
_publ_contact_author_address
;
Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_name        'Power, Philip P.'
_publ_section_title
;
Spin-State Crossover with Structural Changes in a Cobalt(II) Organometallic
Species: Low-Coordinate, First Row, Heteroleptic Amido Transition Metal
Aryls. Synthesis and Characterization of Ar'MN(H)Ar# (M = Mn, Fe, Co)
(Ar' = C6H3-2,6-(C6H3-2,6-iPr2)2, Ar#= C6H3-2,6-(C6H2-2,4,6-Me3)2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2443
_journal_page_last               2448
_journal_paper_doi               10.1021/ic801660a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C54 H63 Co N'
_chemical_formula_sum            'C54 H63 Co N'
_chemical_formula_weight         784.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.042(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.962(5)
_cell_length_b                   11.288(3)
_cell_length_c                   19.485(5)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      2.813
_cell_volume                     4277.3(19)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'Apex2 (2.1-4) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7731
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   'Empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details   'TWINABS V2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+12.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                6657
_reflns_number_total             7731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801660a_si_001_3.cif
_cod_data_source_block           tw44
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4277.5(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29044(2) 0.84737(4) 0.22314(2) 0.01482(13) Uani 1 1 d . . .
N1 N 0.24599(13) 0.9769(2) 0.17216(12) 0.0164(5) Uani 1 1 d . . .
H1 H 0.2204 1.0353 0.1877 0.020 Uiso 1 1 d R . .
C1 C 0.28664(15) 0.8898(3) 0.32060(15) 0.0152(6) Uani 1 1 d . . .
C2 C 0.34650(15) 0.9202(3) 0.37253(15) 0.0155(6) Uani 1 1 d . . .
C3 C 0.34382(16) 0.9274(3) 0.44358(16) 0.0177(6) Uani 1 1 d . . .
H3 H 0.3840 0.9495 0.4774 0.021 Uiso 1 1 calc R . .
C4 C 0.28462(16) 0.9034(3) 0.46567(15) 0.0179(6) Uani 1 1 d . . .
H4 H 0.2846 0.9026 0.5144 0.022 Uiso 1 1 calc R . .
C5 C 0.22486(16) 0.8803(3) 0.41555(16) 0.0177(6) Uani 1 1 d . . .
H5 H 0.1834 0.8653 0.4302 0.021 Uiso 1 1 calc R . .
C6 C 0.22468(15) 0.8786(3) 0.34391(15) 0.0156(6) Uani 1 1 d . . .
C7 C 0.41442(15) 0.9570(3) 0.35799(15) 0.0160(6) Uani 1 1 d . . .
C8 C 0.47495(15) 0.8915(3) 0.38562(15) 0.0174(6) Uani 1 1 d . . .
C9 C 0.53794(16) 0.9333(3) 0.37673(16) 0.0211(7) Uani 1 1 d . . .
H9 H 0.5785 0.8889 0.3948 0.025 Uiso 1 1 calc R . .
C10 C 0.54234(17) 1.0392(3) 0.34177(16) 0.0222(7) Uani 1 1 d . . .
H10 H 0.5856 1.0668 0.3357 0.027 Uiso 1 1 calc R . .
C11 C 0.48331(16) 1.1041(3) 0.31594(16) 0.0208(7) Uani 1 1 d . . .
H11 H 0.4867 1.1769 0.2925 0.025 Uiso 1 1 calc R . .
C12 C 0.41916(16) 1.0659(3) 0.32320(15) 0.0181(6) Uani 1 1 d . . .
C13 C 0.47459(16) 0.7766(3) 0.42686(16) 0.0202(7) Uani 1 1 d . . .
H13 H 0.4259 0.7489 0.4200 0.024 Uiso 1 1 calc R . .
C14 C 0.51713(17) 0.6766(3) 0.40364(18) 0.0249(7) Uani 1 1 d . . .
H14A H 0.5025 0.6656 0.3526 0.037 Uiso 1 1 calc R . .
H14B H 0.5100 0.6029 0.4276 0.037 Uiso 1 1 calc R . .
H14C H 0.5660 0.6978 0.4160 0.037 Uiso 1 1 calc R . .
C15 C 0.50325(19) 0.7978(3) 0.50567(18) 0.0282(8) Uani 1 1 d . . .
H15A H 0.5508 0.8259 0.5133 0.042 Uiso 1 1 calc R . .
H15B H 0.5020 0.7236 0.5314 0.042 Uiso 1 1 calc R . .
H15C H 0.4752 0.8576 0.5226 0.042 Uiso 1 1 calc R . .
C16 C 0.35601(16) 1.1442(3) 0.29843(16) 0.0192(6) Uani 1 1 d . . .
H16 H 0.3154 1.0903 0.2855 0.023 Uiso 1 1 calc R . .
C17 C 0.35784(19) 1.2183(3) 0.23327(18) 0.0286(8) Uani 1 1 d . . .
H17A H 0.3950 1.2767 0.2450 0.043 Uiso 1 1 calc R . .
H17B H 0.3138 1.2594 0.2174 0.043 Uiso 1 1 calc R . .
H17C H 0.3658 1.1664 0.1956 0.043 Uiso 1 1 calc R . .
C18 C 0.34388(18) 1.2242(3) 0.35749(18) 0.0260(7) Uani 1 1 d . . .
H18A H 0.3393 1.1756 0.3979 0.039 Uiso 1 1 calc R . .
H18B H 0.3016 1.2700 0.3408 0.039 Uiso 1 1 calc R . .
H18C H 0.3829 1.2785 0.3718 0.039 Uiso 1 1 calc R . .
C19 C 0.15509(15) 0.8784(3) 0.29435(15) 0.0161(6) Uani 1 1 d . . .
C20 C 0.12318(15) 0.9893(3) 0.27602(15) 0.0170(6) Uani 1 1 d . . .
C21 C 0.05864(16) 0.9930(3) 0.23061(16) 0.0209(7) Uani 1 1 d . . .
H21 H 0.0375 1.0674 0.2173 0.025 Uiso 1 1 calc R . .
C22 C 0.02457(17) 0.8900(3) 0.20437(17) 0.0232(7) Uani 1 1 d . . .
H22 H -0.0191 0.8938 0.1725 0.028 Uiso 1 1 calc R . .
C23 C 0.05480(16) 0.7815(3) 0.22501(17) 0.0225(7) Uani 1 1 d . . .
H23 H 0.0308 0.7109 0.2081 0.027 Uiso 1 1 calc R . .
C24 C 0.11951(16) 0.7736(3) 0.26989(16) 0.0190(6) Uani 1 1 d . . .
C25 C 0.15602(16) 1.1037(3) 0.30991(16) 0.0195(7) Uani 1 1 d . . .
H25 H 0.2065 1.0895 0.3268 0.023 Uiso 1 1 calc R . .
C26 C 0.14623(18) 1.2101(3) 0.26022(18) 0.0246(7) Uani 1 1 d . . .
H26A H 0.1641 1.1911 0.2187 0.037 Uiso 1 1 calc R . .
H26B H 0.1711 1.2784 0.2846 0.037 Uiso 1 1 calc R . .
H26C H 0.0972 1.2291 0.2455 0.037 Uiso 1 1 calc R . .
C27 C 0.12641(18) 1.1333(3) 0.37459(17) 0.0239(7) Uani 1 1 d . . .
H27A H 0.0765 1.1441 0.3596 0.036 Uiso 1 1 calc R . .
H27B H 0.1475 1.2064 0.3966 0.036 Uiso 1 1 calc R . .
H27C H 0.1364 1.0682 0.4087 0.036 Uiso 1 1 calc R . .
C28 C 0.14906(16) 0.6533(3) 0.29544(17) 0.0202(7) Uani 1 1 d . . .
H28 H 0.2003 0.6591 0.3049 0.024 Uiso 1 1 calc R . .
C29 C 0.12616(18) 0.5544(3) 0.24132(19) 0.0263(7) Uani 1 1 d . . .
H29A H 0.0785 0.5324 0.2405 0.040 Uiso 1 1 calc R . .
H29B H 0.1560 0.4852 0.2543 0.040 Uiso 1 1 calc R . .
H29C H 0.1293 0.5823 0.1945 0.040 Uiso 1 1 calc R . .
C30 C 0.12940(18) 0.6183(3) 0.36476(18) 0.0251(7) Uani 1 1 d . . .
H30A H 0.1481 0.6768 0.4013 0.038 Uiso 1 1 calc R . .
H30B H 0.1484 0.5400 0.3797 0.038 Uiso 1 1 calc R . .
H30C H 0.0792 0.6160 0.3574 0.038 Uiso 1 1 calc R . .
C31 C 0.25586(15) 0.9957(3) 0.10487(15) 0.0165(6) Uani 1 1 d . . .
C32 C 0.29770(15) 0.9130(3) 0.07948(15) 0.0172(6) Uani 1 1 d . . .
C33 C 0.31769(17) 0.9274(3) 0.01647(16) 0.0208(7) Uani 1 1 d . . .
H33 H 0.3466 0.8706 0.0017 0.025 Uiso 1 1 calc R . .
C34 C 0.29494(17) 1.0261(3) -0.02494(16) 0.0223(7) Uani 1 1 d . . .
H34 H 0.3100 1.0401 -0.0671 0.027 Uiso 1 1 calc R . .
C35 C 0.24999(17) 1.1033(3) -0.00357(16) 0.0215(7) Uani 1 1 d . . .
H35 H 0.2334 1.1690 -0.0330 0.026 Uiso 1 1 calc R . .
C36 C 0.22753(16) 1.0899(3) 0.05899(15) 0.0180(6) Uani 1 1 d . . .
C37 C 0.31728(16) 0.8108(3) 0.12833(15) 0.0170(6) Uani 1 1 d . . .
C38 C 0.37968(16) 0.8167(3) 0.18109(16) 0.0174(6) Uani 1 1 d . . .
C39 C 0.38497(16) 0.7475(3) 0.24227(16) 0.0180(6) Uani 1 1 d . . .
H39 H 0.4250 0.7546 0.2792 0.022 Uiso 1 1 calc R . .
C40 C 0.33307(16) 0.6683(3) 0.25048(16) 0.0190(6) Uani 1 1 d . . .
C41 C 0.27450(16) 0.6572(3) 0.19520(16) 0.0184(6) Uani 1 1 d . . .
H41 H 0.2406 0.5999 0.1986 0.022 Uiso 1 1 calc R . .
C42 C 0.26511(16) 0.7290(3) 0.13513(16) 0.0182(6) Uani 1 1 d . . .
C43 C 0.43607(16) 0.9004(3) 0.17424(16) 0.0211(7) Uani 1 1 d . . .
H43A H 0.4698 0.9053 0.2193 0.032 Uiso 1 1 calc R . .
H43B H 0.4166 0.9792 0.1612 0.032 Uiso 1 1 calc R . .
H43C H 0.4587 0.8716 0.1377 0.032 Uiso 1 1 calc R . .
C44 C 0.33952(17) 0.5958(3) 0.31627(16) 0.0216(7) Uani 1 1 d . . .
H44A H 0.3864 0.5643 0.3306 0.032 Uiso 1 1 calc R . .
H44B H 0.3067 0.5300 0.3071 0.032 Uiso 1 1 calc R . .
H44C H 0.3297 0.6457 0.3540 0.032 Uiso 1 1 calc R . .
C45 C 0.19691(16) 0.7227(3) 0.08195(16) 0.0204(7) Uani 1 1 d . . .
H45A H 0.1870 0.6402 0.0675 0.031 Uiso 1 1 calc R . .
H45B H 0.1993 0.7707 0.0407 0.031 Uiso 1 1 calc R . .
H45C H 0.1604 0.7531 0.1033 0.031 Uiso 1 1 calc R . .
C46 C 0.17194(16) 1.1698(3) 0.07169(15) 0.0197(7) Uani 1 1 d . . .
C47 C 0.10623(17) 1.1224(3) 0.06931(16) 0.0215(7) Uani 1 1 d . . .
C48 C 0.05249(17) 1.1982(3) 0.07474(17) 0.0245(7) Uani 1 1 d . . .
H48 H 0.0083 1.1657 0.0732 0.029 Uiso 1 1 calc R . .
C49 C 0.06171(18) 1.3197(3) 0.08231(17) 0.0251(7) Uani 1 1 d . . .
C50 C 0.12632(18) 1.3644(3) 0.08415(17) 0.0255(7) Uani 1 1 d . . .
H50 H 0.1334 1.4474 0.0896 0.031 Uiso 1 1 calc R . .
C51 C 0.18178(17) 1.2932(3) 0.07831(15) 0.0213(7) Uani 1 1 d . . .
C52 C 0.09265(17) 0.9915(3) 0.05915(17) 0.0237(7) Uani 1 1 d . . .
H52A H 0.1086 0.9643 0.0178 0.036 Uiso 1 1 calc R . .
H52B H 0.0432 0.9766 0.0520 0.036 Uiso 1 1 calc R . .
H52C H 0.1173 0.9486 0.1010 0.036 Uiso 1 1 calc R . .
C53 C 0.0021(2) 1.3984(4) 0.0886(2) 0.0345(9) Uani 1 1 d . . .
H53A H -0.0095 1.3849 0.1342 0.052 Uiso 1 1 calc R . .
H53B H -0.0379 1.3796 0.0507 0.052 Uiso 1 1 calc R . .
H53C H 0.0149 1.4815 0.0849 0.052 Uiso 1 1 calc R . .
C54 C 0.24955(18) 1.3502(3) 0.07665(18) 0.0254(7) Uani 1 1 d . . .
H54A H 0.2493 1.3752 0.0284 0.038 Uiso 1 1 calc R . .
H54B H 0.2868 1.2931 0.0926 0.038 Uiso 1 1 calc R . .
H54C H 0.2567 1.4194 0.1078 0.038 Uiso 1 1 calc 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 C1 101.75(11) . . ?
N1 Co1 C37 82.53(11) . . ?
C1 Co1 C37 167.41(12) . . ?
N1 Co1 C42 93.70(11) . . ?
C1 Co1 C42 150.09(12) . . ?
C37 Co1 C42 39.31(12) . . ?
N1 Co1 C38 104.92(11) . . ?
C1 Co1 C38 128.31(12) . . ?
C37 Co1 C38 39.39(12) . . ?
C42 Co1 C38 70.18(12) . . ?
N1 Co1 C39 142.22(12) . . ?
C1 Co1 C39 100.52(12) . . ?
C37 Co1 C39 70.06(11) . . ?
C42 Co1 C39 81.46(12) . . ?
C38 Co1 C39 38.20(11) . . ?
N1 Co1 C40 162.02(11) . . ?
C1 Co1 C40 94.95(11) . . ?
C37 Co1 C40 82.55(12) . . ?
C42 Co1 C40 68.36(12) . . ?
C38 Co1 C40 68.77(11) . . ?
C39 Co1 C40 37.48(12) . . ?
N1 Co1 C41 126.86(11) . . ?
C1 Co1 C41 115.82(12) . . ?
C37 Co1 C41 68.99(11) . . ?
C42 Co1 C41 37.40(11) . . ?
C38 Co1 C41 80.57(12) . . ?
C39 Co1 C41 66.94(12) . . ?
C40 Co1 C41 36.98(12) . . ?
C31 N1 Co1 118.0(2) . . ?
C31 N1 H1 114.1 . . ?
Co1 N1 H1 127.7 . . ?
C6 C1 C2 116.6(3) . . ?
C6 C1 Co1 120.8(2) . . ?
C2 C1 Co1 122.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 114.0(3) . . ?
C1 C2 C7 125.5(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C19 115.9(3) . . ?
C1 C6 C19 122.8(3) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 C2 120.8(3) . . ?
C12 C7 C2 119.3(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C13 117.8(3) . . ?
C7 C8 C13 122.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.7(3) . . ?
C11 C12 C16 120.2(3) . . ?
C7 C12 C16 120.9(3) . . ?
C8 C13 C15 110.5(3) . . ?
C8 C13 C14 113.5(3) . . ?
C15 C13 C14 107.6(3) . . ?
C8 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C12 111.4(3) . . ?
C18 C16 C17 109.9(3) . . ?
C12 C16 C17 114.0(3) . . ?
C18 C16 H16 107.0 . . ?
C12 C16 H16 107.0 . . ?
C17 C16 H16 107.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C6 122.9(3) . . ?
C20 C19 C6 117.3(3) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 120.9(3) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.1(3) . . ?
C23 C24 C28 120.1(3) . . ?
C19 C24 C28 120.8(3) . . ?
C26 C25 C20 114.2(3) . . ?
C26 C25 C27 109.2(3) . . ?
C20 C25 C27 109.2(3) . . ?
C26 C25 H25 108.0 . . ?
C20 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 113.1(3) . . ?
C24 C28 C30 111.1(3) . . ?
C29 C28 C30 108.7(3) . . ?
C24 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 116.8(3) . . ?
N1 C31 C36 126.0(3) . . ?
C32 C31 C36 117.2(3) . . ?
C33 C32 C31 122.9(3) . . ?
C33 C32 C37 124.9(3) . . ?
C31 C32 C37 112.2(3) . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 123.5(3) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C31 117.9(3) . . ?
C35 C36 C46 118.4(3) . . ?
C31 C36 C46 123.5(3) . . ?
C42 C37 C38 120.2(3) . . ?
C42 C37 C32 118.1(3) . . ?
C38 C37 C32 119.0(3) . . ?
C42 C37 Co1 72.82(17) . . ?
C38 C37 Co1 73.05(17) . . ?
C32 C37 Co1 109.4(2) . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 C43 120.7(3) . . ?
C37 C38 C43 121.1(3) . . ?
C39 C38 Co1 71.17(17) . . ?
C37 C38 Co1 67.56(16) . . ?
C43 C38 Co1 129.5(2) . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 Co1 73.33(18) . . ?
C38 C39 Co1 70.62(17) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
Co1 C39 H39 129.8 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 C44 121.4(3) . . ?
C41 C40 C44 120.1(3) . . ?
C39 C40 Co1 69.19(18) . . ?
C41 C40 Co1 71.85(18) . . ?
C44 C40 Co1 131.2(2) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 Co1 68.31(18) . . ?
C40 C41 Co1 71.17(18) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
Co1 C41 H41 135.0 . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 C45 118.3(3) . . ?
C37 C42 C45 122.1(3) . . ?
C41 C42 Co1 74.28(18) . . ?
C37 C42 Co1 67.87(17) . . ?
C45 C42 Co1 126.1(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 C36 119.1(3) . . ?
C51 C46 C36 121.2(3) . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 C52 119.5(3) . . ?
C46 C47 C52 121.1(3) . . ?
C49 C48 C47 121.9(3) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C48 117.8(3) . . ?
C50 C49 C53 122.1(3) . . ?
C48 C49 C53 120.1(3) . . ?
C49 C50 C51 122.9(3) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C50 C51 C46 118.8(3) . . ?
C50 C51 C54 119.3(3) . . ?
C46 C51 C54 121.9(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.875(3) . ?
Co1 C1 1.977(3) . ?
Co1 C37 2.077(3) . ?
Co1 C42 2.143(3) . ?
Co1 C38 2.150(3) . ?
Co1 C39 2.157(3) . ?
Co1 C40 2.211(3) . ?
Co1 C41 2.220(3) . ?
N1 C31 1.385(4) . ?
N1 H1 0.9251 . ?
C1 C6 1.416(4) . ?
C1 C2 1.423(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 C19 1.502(4) . ?
C7 C8 1.415(4) . ?
C7 C12 1.418(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.526(4) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.526(4) . ?
C13 C15 1.532(4) . ?
C13 C14 1.540(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.525(4) . ?
C16 C17 1.528(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.406(4) . ?
C19 C20 1.414(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.529(4) . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C28 1.519(4) . ?
C25 C26 1.527(4) . ?
C25 C27 1.544(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.533(4) . ?
C28 C30 1.541(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.414(4) . ?
C31 C36 1.422(4) . ?
C32 C33 1.384(4) . ?
C32 C37 1.490(4) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H35 0.9500 . ?
C36 C46 1.493(4) . ?
C37 C42 1.421(4) . ?
C37 C38 1.426(4) . ?
C38 C39 1.410(4) . ?
C38 C43 1.499(4) . ?
C39 C40 1.404(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(4) . ?
C40 C44 1.502(4) . ?
C41 C42 1.401(4) . ?
C41 H41 0.9500 . ?
C42 C45 1.515(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.408(5) . ?
C46 C51 1.408(5) . ?
C47 C48 1.395(5) . ?
C47 C52 1.507(5) . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(5) . ?
C49 C53 1.512(5) . ?
C50 C51 1.394(5) . ?
C50 H50 0.9500 . ?
C51 C54 1.505(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
