#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:51:07 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517514.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_4517514
loop_
_publ_author_name
'Gray, Montgomery'
'Hines, Michael T.'
'Parsutkar, Mahesh M.'
'Wahlstrom, A. J.'
'Brunelli, Nicholas A.'
'RajanBabu, T. V.'
_publ_section_title
;
 Mechanism of Cobalt-Catalyzed Heterodimerization of Acrylates and
 1,3-Dienes. A Potential Role of Cationic Cobalt(I) Intermediates
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4337
_journal_page_last               4348
_journal_paper_doi               10.1021/acscatal.9b05455
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C54 H52 Co P4, C4 H8 Br3 O Zn'
_chemical_formula_sum            'C58 H60 Br3 Co O P4 Zn'
_chemical_formula_weight         1260.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1589(9)
_cell_length_b                   17.0352(10)
_cell_length_c                   24.3773(14)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.522
_cell_measurement_theta_min      2.391
_cell_volume                     5790.0(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            103708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0654 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.8230. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'Bluish Green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         13361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+2.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10224
_reflns_number_total             13361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05455_si_004.cif
_cod_data_source_block           RBabu2903
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_modifier' value 'Bluish' was changed
to 'bluish' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517513--4517514.cif.

 Adding full bibliography for 4517513--4517514.cif.
;
_cod_database_code               4517514
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.607
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C57B) = Uanis(C57)
3. Others
 Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H58A)=Sof(H58B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C55(H55A,H55B), C56(H56A,H56B), C56(H56C,H56D), C57(H57A,H57B), C57B(H57C,
 H57D), C58(H58A,H58B), C58(H58C,H58D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31740(2) 0.70398(2) 0.60412(2) 0.01646(8) Uani 1 1 d . . . . .
P1 P 0.34897(4) 0.82741(4) 0.57719(2) 0.01810(13) Uani 1 1 d . . . . .
P2 P 0.17453(4) 0.69598(4) 0.54424(3) 0.02137(14) Uani 1 1 d . . . . .
P3 P 0.45960(4) 0.63997(4) 0.63202(2) 0.01887(13) Uani 1 1 d . . . . .
P4 P 0.28952(4) 0.72989(4) 0.69154(2) 0.01940(13) Uani 1 1 d . . . . .
C1 C 0.24227(17) 0.89007(14) 0.56528(10) 0.0226(5) Uani 1 1 d . . . . .
H1A H 0.216476 0.894325 0.600395 0.027 Uiso 1 1 calc R . . . .
H1B H 0.261076 0.943387 0.555132 0.027 Uiso 1 1 calc R . . . .
C2 C 0.16289(18) 0.85935(15) 0.51920(11) 0.0275(6) Uani 1 1 d . . . . .
H2A H 0.192149 0.845021 0.486535 0.033 Uiso 1 1 calc R . . . .
H2B H 0.116879 0.902488 0.507632 0.033 Uiso 1 1 calc R . . . .
C3 C 0.10702(18) 0.78805(14) 0.53532(11) 0.0267(6) Uani 1 1 d . . . . .
H3A H 0.049667 0.780278 0.506199 0.032 Uiso 1 1 calc R . . . .
H3B H 0.084327 0.800137 0.570569 0.032 Uiso 1 1 calc R . . . .
C4 C 0.53009(17) 0.67169(15) 0.69861(10) 0.0228(5) Uani 1 1 d . . . . .
H4A H 0.581774 0.632971 0.710426 0.027 Uiso 1 1 calc R . . . .
H4B H 0.560790 0.722617 0.693087 0.027 Uiso 1 1 calc R . . . .
C5 C 0.47112(18) 0.68070(15) 0.74519(10) 0.0238(5) Uani 1 1 d . . . . .
H5A H 0.433241 0.632228 0.747041 0.029 Uiso 1 1 calc R . . . .
H5B H 0.515631 0.686017 0.781113 0.029 Uiso 1 1 calc R . . . .
C6 C 0.40311(17) 0.75057(14) 0.73823(10) 0.0225(5) Uani 1 1 d . . . . .
H6A H 0.434955 0.795514 0.723249 0.027 Uiso 1 1 calc R . . . .
H6B H 0.389391 0.765940 0.775215 0.027 Uiso 1 1 calc R . . . .
C7 C 0.43787(17) 0.88655(13) 0.62266(9) 0.0191(5) Uani 1 1 d . . . . .
C8 C 0.53296(18) 0.86129(15) 0.63160(10) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.549939 0.816465 0.612271 0.028 Uiso 1 1 calc R . . . .
C9 C 0.60288(19) 0.90033(16) 0.66807(11) 0.0308(6) Uani 1 1 d . . . . .
H9 H 0.667489 0.882726 0.673308 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5787(2) 0.96524(16) 0.69705(11) 0.0313(6) Uani 1 1 d . . . . .
H10 H 0.626176 0.991453 0.722987 0.038 Uiso 1 1 calc R . . . .
C11 C 0.4851(2) 0.99135(16) 0.68782(11) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.468443 1.036114 0.707334 0.036 Uiso 1 1 calc R . . . .
C12 C 0.41478(19) 0.95318(15) 0.65041(10) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.350922 0.972632 0.643812 0.030 Uiso 1 1 calc R . . . .
C13 C 0.39245(17) 0.83699(14) 0.51093(10) 0.0209(5) Uani 1 1 d . . . . .
C14 C 0.4127(2) 0.77098(15) 0.48246(11) 0.0296(6) Uani 1 1 d . . . . .
H14 H 0.403383 0.720467 0.497138 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4466(2) 0.77752(17) 0.43249(12) 0.0389(7) Uani 1 1 d . . . . .
H15 H 0.460719 0.731555 0.413376 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4598(2) 0.84998(17) 0.41069(11) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.482773 0.854304 0.376439 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4398(2) 0.91647(16) 0.43854(11) 0.0340(6) Uani 1 1 d . . . . .
H17 H 0.448383 0.966829 0.423405 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4073(2) 0.90993(15) 0.48844(11) 0.0304(6) Uani 1 1 d . . . . .
H18 H 0.394794 0.956130 0.507796 0.036 Uiso 1 1 calc R . . . .
C19 C 0.19285(19) 0.66816(16) 0.47440(10) 0.0274(6) Uani 1 1 d . . . . .
C20 C 0.1446(2) 0.70295(18) 0.42573(11) 0.0350(7) Uani 1 1 d . . . . .
H20 H 0.097839 0.742390 0.427591 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1653(2) 0.6796(2) 0.37442(12) 0.0459(8) Uani 1 1 d . . . . .
H21 H 0.133102 0.703750 0.341227 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2322(3) 0.6218(2) 0.37149(13) 0.0500(9) Uani 1 1 d . . . . .
H22 H 0.246269 0.606602 0.336303 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2788(2) 0.5859(2) 0.41924(13) 0.0472(8) Uani 1 1 d . . . . .
H23 H 0.323917 0.545158 0.417087 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2593(2) 0.60973(17) 0.47044(12) 0.0346(6) Uani 1 1 d . . . . .
H24 H 0.292059 0.585534 0.503446 0.042 Uiso 1 1 calc R . . . .
C25 C 0.08793(18) 0.62297(15) 0.55933(11) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.0052(2) 0.64273(17) 0.57906(14) 0.0387(7) Uani 1 1 d . . . . .
H26 H -0.011537 0.696398 0.581900 0.046 Uiso 1 1 calc R . . . .
C27 C -0.0532(2) 0.58500(19) 0.59465(15) 0.0490(9) Uani 1 1 d . . . . .
H27 H -0.110375 0.599346 0.607594 0.059 Uiso 1 1 calc R . . . .
C28 C -0.0298(2) 0.50726(18) 0.59168(13) 0.0419(7) Uani 1 1 d . . . . .
H28 H -0.069377 0.468024 0.603652 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0502(2) 0.48662(17) 0.57154(12) 0.0391(7) Uani 1 1 d . . . . .
H29 H 0.066064 0.432763 0.568652 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1089(2) 0.54413(16) 0.55518(11) 0.0314(6) Uani 1 1 d . . . . .
H30 H 0.164515 0.529085 0.540878 0.038 Uiso 1 1 calc R . . . .
C31 C 0.54836(18) 0.63595(14) 0.58595(10) 0.0223(5) Uani 1 1 d . . . . .
C32 C 0.5231(2) 0.59830(15) 0.53475(11) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.462084 0.573723 0.525832 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5848(2) 0.59596(17) 0.49667(12) 0.0361(7) Uani 1 1 d . . . . .
H33 H 0.566233 0.569845 0.462036 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6732(2) 0.63150(17) 0.50898(13) 0.0391(7) Uani 1 1 d . . . . .
H34 H 0.715691 0.630359 0.482811 0.047 Uiso 1 1 calc R . . . .
C35 C 0.6998(2) 0.66876(18) 0.55947(14) 0.0404(7) Uani 1 1 d . . . . .
H35 H 0.760881 0.693284 0.567902 0.049 Uiso 1 1 calc R . . . .
C36 C 0.63860(19) 0.67099(16) 0.59822(12) 0.0311(6) Uani 1 1 d . . . . .
H36 H 0.658191 0.696366 0.633046 0.037 Uiso 1 1 calc R . . . .
C37 C 0.44099(18) 0.53517(14) 0.64310(10) 0.0220(5) Uani 1 1 d . . . . .
C38 C 0.3488(2) 0.50539(16) 0.63530(11) 0.0312(6) Uani 1 1 d . . . . .
H38 H 0.296024 0.540014 0.625392 0.037 Uiso 1 1 calc R . . . .
C39 C 0.3319(2) 0.42607(17) 0.64164(13) 0.0416(8) Uani 1 1 d . . . . .
H39 H 0.268106 0.406517 0.636523 0.050 Uiso 1 1 calc R . . . .
C40 C 0.4089(3) 0.37583(17) 0.65548(12) 0.0436(8) Uani 1 1 d . . . . .
H40 H 0.398206 0.321279 0.659721 0.052 Uiso 1 1 calc R . . . .
C41 C 0.5005(2) 0.40455(16) 0.66310(11) 0.0385(7) Uani 1 1 d . . . . .
H41 H 0.553082 0.369529 0.672395 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5176(2) 0.48341(15) 0.65748(10) 0.0292(6) Uani 1 1 d . . . . .
H42 H 0.581607 0.502589 0.663392 0.035 Uiso 1 1 calc R . . . .
C43 C 0.23646(18) 0.65570(14) 0.73139(10) 0.0226(5) Uani 1 1 d . . . . .
C44 C 0.18080(19) 0.59612(16) 0.70424(11) 0.0295(6) Uani 1 1 d . . . . .
H44 H 0.171814 0.592840 0.664768 0.035 Uiso 1 1 calc R . . . .
C45 C 0.1379(2) 0.54100(17) 0.73383(13) 0.0391(7) Uani 1 1 d . . . . .
H45 H 0.100386 0.500045 0.714540 0.047 Uiso 1 1 calc R . . . .
C46 C 0.1492(2) 0.54531(18) 0.79069(12) 0.0383(7) Uani 1 1 d . . . . .
H46 H 0.119285 0.507660 0.810785 0.046 Uiso 1 1 calc R . . . .
C47 C 0.2041(2) 0.60454(18) 0.81869(12) 0.0389(7) Uani 1 1 d . . . . .
H47 H 0.212605 0.607359 0.858166 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2469(2) 0.65980(16) 0.78941(11) 0.0307(6) Uani 1 1 d . . . . .
H48 H 0.283675 0.700949 0.808914 0.037 Uiso 1 1 calc R . . . .
C49 C 0.21593(19) 0.81516(15) 0.70238(10) 0.0268(6) Uani 1 1 d . . . . .
C50 C 0.1169(2) 0.80895(19) 0.68883(13) 0.0400(7) Uani 1 1 d . . . . .
H50 H 0.088459 0.760215 0.676264 0.048 Uiso 1 1 calc R . . . .
C51 C 0.0596(2) 0.8734(2) 0.69352(16) 0.0543(10) Uani 1 1 d . . . . .
H51 H -0.008190 0.868794 0.684061 0.065 Uiso 1 1 calc R . . . .
C52 C 0.1004(3) 0.9446(2) 0.71196(15) 0.0540(10) Uani 1 1 d . . . . .
H52 H 0.060649 0.988799 0.714964 0.065 Uiso 1 1 calc R . . . .
C53 C 0.1974(3) 0.95145(18) 0.72577(12) 0.0446(8) Uani 1 1 d . . . . .
H53 H 0.225447 1.000272 0.738506 0.054 Uiso 1 1 calc R . . . .
C54 C 0.2555(2) 0.88662(16) 0.72118(11) 0.0314(6) Uani 1 1 d . . . . .
H54 H 0.323159 0.891516 0.731077 0.038 Uiso 1 1 calc R . . . .
Br1 Br 0.13214(2) 0.27856(2) 0.55678(2) 0.04404(9) Uani 1 1 d . . . . .
Br2 Br 0.01544(2) 0.08113(2) 0.60071(2) 0.05460(11) Uani 1 1 d . . . . .
Br3 Br 0.28829(2) 0.14313(2) 0.66884(2) 0.04264(9) Uani 1 1 d . . . . .
Zn1 Zn 0.15555(2) 0.15111(2) 0.59533(2) 0.02822(8) Uani 1 1 d . . . . .
O1 O 0.20519(13) 0.09626(11) 0.52968(8) 0.0333(4) Uani 1 1 d . . . . .
C55 C 0.2973(2) 0.1219(2) 0.51866(15) 0.0492(9) Uani 1 1 d . . . . .
H55A H 0.349449 0.090237 0.540362 0.059 Uiso 1 1 calc R . . . .
H55B H 0.308181 0.177798 0.528955 0.059 Uiso 1 1 calc R . . . .
C56 C 0.2948(3) 0.1108(2) 0.45754(16) 0.0639(11) Uani 1 1 d . . . . .
H56A H 0.352786 0.082713 0.450615 0.077 Uiso 0.853(6) 1 calc R . P A 1
H56B H 0.290985 0.162067 0.438138 0.077 Uiso 0.853(6) 1 calc R . P A 1
H56C H 0.317707 0.057958 0.449205 0.077 Uiso 0.147(6) 1 calc R . P A 2
H56D H 0.333450 0.151125 0.442297 0.077 Uiso 0.147(6) 1 calc R . P A 2
C57 C 0.2062(3) 0.0629(3) 0.43793(17) 0.0573(13) Uani 0.853(6) 1 d . . P A 1
H57A H 0.178337 0.075116 0.398749 0.069 Uiso 0.853(6) 1 calc R . P A 1
H57B H 0.220110 0.005948 0.441349 0.069 Uiso 0.853(6) 1 calc R . P A 1
C57B C 0.177(2) 0.1218(16) 0.4327(10) 0.0573(13) Uani 0.147(6) 1 d . . P A 2
H57C H 0.158123 0.177726 0.427617 0.069 Uiso 0.147(6) 1 calc R . P A 2
H57D H 0.156349 0.093008 0.397372 0.069 Uiso 0.147(6) 1 calc R . P A 2
C58 C 0.1406(2) 0.0878(2) 0.47660(13) 0.0497(8) Uani 1 1 d . . . . .
H58A H 0.108689 0.138162 0.464572 0.060 Uiso 0.853(6) 1 calc R . P A 1
H58B H 0.091084 0.047445 0.478843 0.060 Uiso 0.853(6) 1 calc R . P A 1
H58C H 0.128991 0.031273 0.468691 0.060 Uiso 0.147(6) 1 calc R . P A 2
H58D H 0.078274 0.112431 0.479381 0.060 Uiso 0.147(6) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
P1 Co1 P2 93.87(2) . . ?
P1 Co1 P3 108.68(3) . . ?
P1 Co1 P4 99.56(2) . . ?
P2 Co1 P3 142.93(3) . . ?
P4 Co1 P2 109.35(3) . . ?
P4 Co1 P3 95.81(2) . . ?
C1 P1 Co1 112.78(8) . . ?
C1 P1 C13 101.70(11) . . ?
C7 P1 Co1 118.97(8) . . ?
C7 P1 C1 103.70(11) . . ?
C7 P1 C13 100.59(10) . . ?
C13 P1 Co1 116.78(8) . . ?
C3 P2 Co1 114.27(9) . . ?
C19 P2 Co1 110.93(9) . . ?
C19 P2 C3 105.50(12) . . ?
C25 P2 Co1 117.55(8) . . ?
C25 P2 C3 104.61(12) . . ?
C25 P2 C19 102.70(12) . . ?
C4 P3 Co1 116.00(8) . . ?
C31 P3 Co1 119.96(8) . . ?
C31 P3 C4 103.22(12) . . ?
C31 P3 C37 100.72(11) . . ?
C37 P3 Co1 111.53(8) . . ?
C37 P3 C4 103.12(11) . . ?
C6 P4 Co1 109.98(8) . . ?
C43 P4 Co1 121.08(8) . . ?
C43 P4 C6 101.51(11) . . ?
C43 P4 C49 100.03(11) . . ?
C49 P4 Co1 118.95(8) . . ?
C49 P4 C6 102.54(12) . . ?
P1 C1 H1A 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.31(17) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C1 C2 C3 115.2(2) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
P2 C3 H3A 108.5 . . ?
P2 C3 H3B 108.5 . . ?
C2 C3 P2 115.22(18) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
P3 C4 H4A 108.8 . . ?
P3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 P3 113.80(17) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.4(2) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
P4 C6 H6A 109.0 . . ?
P4 C6 H6B 109.0 . . ?
C5 C6 P4 112.84(17) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 P1 117.97(18) . . ?
C12 C7 P1 123.36(19) . . ?
C12 C7 C8 118.6(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 120.17(18) . . ?
C14 C13 C18 118.2(2) . . ?
C18 C13 P1 121.64(19) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 P2 123.7(2) . . ?
C24 C19 P2 117.3(2) . . ?
C24 C19 C20 119.0(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 121.2(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 P2 122.9(2) . . ?
C30 C25 P2 119.1(2) . . ?
C30 C25 C26 117.9(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.2(3) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 P3 118.09(19) . . ?
C32 C31 C36 118.2(2) . . ?
C36 C31 P3 123.7(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P3 119.61(19) . . ?
C38 C37 C42 118.5(2) . . ?
C42 C37 P3 121.8(2) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C44 C43 P4 120.33(19) . . ?
C44 C43 C48 118.2(2) . . ?
C48 C43 P4 121.4(2) . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P4 118.8(2) . . ?
C54 C49 P4 122.5(2) . . ?
C54 C49 C50 118.7(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 120.9(3) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
Br2 Zn1 Br1 115.382(18) . . ?
Br2 Zn1 Br3 119.899(17) . . ?
Br3 Zn1 Br1 113.066(17) . . ?
O1 Zn1 Br1 98.60(5) . . ?
O1 Zn1 Br2 102.59(5) . . ?
O1 Zn1 Br3 103.12(5) . . ?
C55 O1 Zn1 116.40(17) . . ?
C55 O1 C58 108.2(2) . . ?
C58 O1 Zn1 118.98(17) . . ?
O1 C55 H55A 110.5 . . ?
O1 C55 H55B 110.5 . . ?
O1 C55 C56 106.3(3) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
C55 C56 H56C 111.6 . . ?
C55 C56 H56D 111.6 . . ?
C55 C56 C57 105.0(3) . . ?
C55 C56 C57B 101.1(8) . . ?
H56A C56 H56B 108.8 . . ?
H56C C56 H56D 109.4 . . ?
C57 C56 H56A 110.7 . . ?
C57 C56 H56B 110.7 . . ?
C57B C56 H56C 111.6 . . ?
C57B C56 H56D 111.6 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C56 102.8(3) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57B H57C 112.0 . . ?
C56 C57B H57D 112.0 . . ?
H57C C57B H57D 109.7 . . ?
C58 C57B C56 98.7(15) . . ?
C58 C57B H57C 112.0 . . ?
C58 C57B H57D 112.0 . . ?
O1 C58 C57 103.0(3) . . ?
O1 C58 H58A 111.2 . . ?
O1 C58 H58B 111.2 . . ?
O1 C58 H58C 109.1 . . ?
O1 C58 H58D 109.1 . . ?
C57 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C57B C58 O1 112.7(12) . . ?
C57B C58 H58C 109.1 . . ?
C57B C58 H58D 109.1 . . ?
H58A C58 H58B 109.1 . . ?
H58C C58 H58D 107.8 . . ?
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 P1 2.2703(7) . ?
Co1 P2 2.2833(7) . ?
Co1 P3 2.2866(7) . ?
Co1 P4 2.2770(7) . ?
P1 C1 1.831(2) . ?
P1 C7 1.828(2) . ?
P1 C13 1.833(2) . ?
P2 C3 1.830(3) . ?
P2 C19 1.829(3) . ?
P2 C25 1.828(3) . ?
P3 C4 1.833(2) . ?
P3 C31 1.827(2) . ?
P3 C37 1.831(2) . ?
P4 C6 1.835(2) . ?
P4 C43 1.833(2) . ?
P4 C49 1.833(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.537(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.394(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 C24 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 C30 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.358(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(4) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 C42 1.395(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 C48 1.398(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 C54 1.384(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.361(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(4) . ?
C54 H54 0.9500 . ?
Br1 Zn1 2.3660(5) . ?
Br2 Zn1 2.3378(4) . ?
Br3 Zn1 2.3642(4) . ?
Zn1 O1 2.0785(19) . ?
O1 C55 1.444(3) . ?
O1 C58 1.456(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.496(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 C57 1.504(6) . ?
C56 C57B 1.69(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.495(5) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58 1.39(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
