#------------------------------------------------------------------------------
#$Date: 2022-08-25 00:51:11 +0300 (Thu, 25 Aug 2022) $
#$Revision: 277389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130601.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_7130601
loop_
_publ_author_name
'Sharma, Anuja'
'So, Sangho'
'Kim, Jun-Hyeong'
'MacMillan, Samantha N.'
'Baik, Mu-Hyun'
'Trovitch, Ryan J.'
_publ_section_title
;
 An Aryl Diimine Cobalt(I) Catalyst for Carbonyl Hydrosilylation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04089A
_journal_year                    2022
_chemical_formula_moiety         'C40 H41 Co N2 P2'
_chemical_formula_sum            'C40 H41 Co N2 P2'
_chemical_formula_weight         670.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-06-02 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7683(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.46782(6)
_cell_length_b                   20.13749(9)
_cell_length_c                   19.21388(7)
_cell_measurement_reflns_used    60125
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      77.0670
_cell_measurement_theta_min      3.1580
_cell_volume                     6750.75(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  18.00   0.50    2.51    --  -50.09  19.00 120.00   86
  2  ω    -20.00  20.00   0.50    2.51    --  -50.09  19.00 -30.00   80
  3  ω    -25.00  22.00   0.50    2.51    --  -50.09  19.00-120.00   94
  4  ω    -40.00 -12.00   0.50   10.05    --  -82.50  45.00 -30.00   56
  5  ω    -87.00 -31.00   0.50    2.51    --  -50.09 127.00 119.00  112
  6  ω    -20.00  25.00   0.50    2.51    --   50.09 -19.00 -90.00   90
  7  ω     42.00  72.00   0.50   10.05    --  104.00 -94.00 -90.00   60
  8  ω     77.00 104.00   0.50   10.05    --  104.00 -94.00 -90.00   54
  9  ω     76.00 104.00   0.50   10.05    --  104.00 -77.00 -90.00   56
 10  ω     76.00 106.00   0.50   10.05    --  104.00 -94.00-120.00   60
 11  ω     76.00 102.00   0.50   10.05    --  104.00-142.00-125.00   52
 12  ω     50.00  75.00   0.50    2.51    --   50.09-142.00-125.00   50
 13  ω     66.00 101.00   0.50   10.05    --  104.00 -94.00 -30.00   70
 14  ω     76.00 105.00   0.50   10.05    --  104.00-102.00  18.16   58
 15  ω     80.00 105.00   0.50   10.05    --  104.00 -94.00  90.00   50
 16  ω     83.00 111.00   0.50   10.05    --  104.00 -78.00 104.15   56
 17  ω     68.00 104.00   0.50   10.05    --  104.00 -94.00 120.00   72
 18  ω     61.00 112.00   0.50   10.05    --  104.00-125.00  60.00  102
 19  ω     49.00 107.00   0.50   10.05    --  104.00-107.00 108.47  116
 20  ω     37.00  67.00   0.50    2.51    --   50.09-127.00  44.00   60
 21  ω     37.00  90.00   0.50   10.05    --  104.00-127.00  44.00  106
 22  ω     36.00  68.00   0.50   10.05    --  104.00 -77.00  30.00   64
 23  ω     36.00 101.00   0.50   10.05    --  104.00 -94.00  30.00  130
 24  ω     34.00  60.00   0.50   10.05    --  104.00 -77.00 150.00   52
 25  ω     36.00  71.00   0.50   10.05    --  104.00 -61.00 120.00   70
 26  ω     33.00  58.00   0.50   10.05    --  104.00 -77.00 120.00   50
 27  ω     33.00  65.00   0.50   10.05    --  104.00 -61.00  90.00   64
 28  ω     67.00  92.00   0.50   10.05    --  104.00   0.00  30.00   50
 29  ω    100.00 149.00   0.50   10.05    --  104.00  15.00   0.00   98
 30  ω    132.00 176.00   0.50   10.05    --  104.00  15.00  30.00   88
 31  ω    147.00 173.00   0.50   10.05    --  104.00  69.00 -66.11   52
 32  ω    122.00 174.00   0.50   10.05    --  104.00 122.00  44.62  104
 33  ω    118.00 144.00   0.50   10.05    --  104.00 127.00 119.00   52
 34  ω    116.00 176.00   0.50   10.05    --  104.00  94.00 124.32  120
 35  ω    129.00 170.00   0.50   10.05    --  104.00  86.00 163.33   82
 36  ω    108.00 154.00   0.50   10.05    --  104.00  30.00 120.00   92
 37  ω    106.00 150.00   0.50   10.05    --  104.00  30.00  60.00   88
 38  ω    100.00 140.00   0.50   10.05    --  104.00  15.00 120.00   80
 39  ω     92.00 136.00   0.50   10.05    --  104.00  61.00  60.00   88
 40  ω    118.00 144.00   0.50   10.05    --  104.00 125.00 -30.00   52
 41  ω    104.00 129.00   0.50   10.05    --  104.00 142.00 -69.00   50
 42  ω     91.00 117.00   0.50   10.05    --  104.00  69.00 -66.11   52
 43  ω    102.00 128.00   0.50   10.05    --  104.00  15.00-150.00   52
 44  ω     85.00 175.00   0.50   10.05    --  104.00  77.00 -60.00  180
 45  ω     81.00 107.00   0.50   10.05    --  104.00   0.00 -60.00   52
 46  ω     58.00 111.00   0.50   10.05    --  104.00   0.00-180.00  106
 47  ω     46.00  72.00   0.50   10.05    --  104.00 -94.00-180.00   52
 48  ω     52.00 100.00   0.50   10.05    --  104.00-125.00-150.00   96
 49  ω     36.00 100.00   0.50   10.05    --  104.00-125.00-180.00  128
 50  ω     32.00  68.00   0.50   10.05    --  104.00 -61.00-150.00   72
 51  ω    -16.00  25.00   0.50    2.51    --   50.09 -19.00  60.00   82
 52  ω   -100.00 -73.00   0.50    2.51    --  -50.09-127.00  44.00   54
 53  ω   -103.00 -69.00   0.50    2.51    --  -50.09-142.00-125.00   68
 54  ω   -132.00-107.00   0.50   10.05    --  -82.50-142.00-125.00   50
 55  ω   -128.00-103.00   0.50   10.05    --  -82.50-127.00  44.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0215051000
_diffrn_orient_matrix_UB_12      0.0104354000
_diffrn_orient_matrix_UB_13      -0.0779861000
_diffrn_orient_matrix_UB_21      0.0075764000
_diffrn_orient_matrix_UB_22      0.0756942000
_diffrn_orient_matrix_UB_23      0.0097851000
_diffrn_orient_matrix_UB_31      0.0852514000
_diffrn_orient_matrix_UB_32      -0.0040619000
_diffrn_orient_matrix_UB_33      -0.0164694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            108237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.243
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0309
_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)+(0.0452P)²+2.8508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13178
_reflns_number_total             14138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04089a2.cif
_cod_data_source_block           ras1_abs
_cod_original_cell_volume        6750.75(4)
_cod_database_code               7130601
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C79H82Co2N5P4
_chemical_oxdiff_usercomment     'Crystallized from toluene/ether.'
_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.
;
_reflns_odcompleteness_completeness 97.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.83
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C12A(H12A,H12B), C13A(H13A,H13B), C26A(H26A,H26B), C27A(H27A,
 H27B), C28A(H28A,H28B), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D),
 C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C36A(H36A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C4B(H4B), C5B(H5B), C6B(H6B),
 C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B), C21B(H21B),
 C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C34B(H34B), C36B(H36B), C37B(H37B), C38B(H38B),
 C39B(H39B), C40B(H40B)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC), C1B(H1BA,H1BB,H1BC), C9B(H9BA,H9BB,
 H9BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1A Co 0.42279(2) 0.33116(2) 0.25252(2) 0.01838(6) Uani 1 1 d . . . . .
P1A P 0.48705(2) 0.42577(2) 0.25569(2) 0.02041(8) Uani 1 1 d . . . . .
P2A P 0.35724(2) 0.33271(2) 0.15157(2) 0.02040(8) Uani 1 1 d . . . . .
N1A N 0.35263(7) 0.36872(7) 0.31849(7) 0.0283(3) Uani 1 1 d . . . . .
N2A N 0.49237(6) 0.26813(6) 0.21214(6) 0.0204(2) Uani 1 1 d . . . . .
C1A C 0.29921(12) 0.36035(11) 0.43722(10) 0.0466(5) Uani 1 1 d . . . . .
H1AA H 0.245470 0.361087 0.424171 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.316047 0.404424 0.449332 0.070 Uiso 1 1 calc R U . . .
H1AC H 0.308069 0.331479 0.476548 0.070 Uiso 1 1 calc R U . . .
C2A C 0.34323(9) 0.33535(9) 0.37698(8) 0.0324(4) Uani 1 1 d . . . . .
C3A C 0.38080(9) 0.27238(9) 0.37799(8) 0.0305(3) Uani 1 1 d . . . . .
C4A C 0.37985(11) 0.22028(11) 0.42657(9) 0.0412(5) Uani 1 1 d . . . . .
H4A H 0.354681 0.225499 0.467775 0.049 Uiso 1 1 calc R U . . .
C5A C 0.41650(12) 0.16124(10) 0.41283(10) 0.0427(5) Uani 1 1 d . . . . .
H5A H 0.414238 0.126610 0.444690 0.051 Uiso 1 1 calc R U . . .
C6A C 0.45674(10) 0.15199(9) 0.35270(9) 0.0365(4) Uani 1 1 d . . . . .
H6A H 0.480608 0.111686 0.344337 0.044 Uiso 1 1 calc R U . . .
C7A C 0.46065(8) 0.20432(8) 0.30513(8) 0.0259(3) Uani 1 1 d . . . . .
C8A C 0.50049(8) 0.20895(7) 0.24155(8) 0.0240(3) Uani 1 1 d . . . . .
C9A C 0.54657(10) 0.15287(8) 0.21342(10) 0.0330(4) Uani 1 1 d . . . . .
H9AA H 0.599774 0.164994 0.214857 0.050 Uiso 1 1 calc R U . . .
H9AB H 0.529372 0.143892 0.166149 0.050 Uiso 1 1 calc R U . . .
H9AC H 0.540008 0.113900 0.241286 0.050 Uiso 1 1 calc R U . . .
C10A C 0.42188(8) 0.26427(8) 0.31689(7) 0.0239(3) Uani 1 1 d . . . . .
C11A C 0.31376(9) 0.43276(10) 0.30884(9) 0.0365(4) Uani 1 1 d . . . . .
H11A H 0.273870 0.436292 0.342067 0.044 Uiso 1 1 calc R U . . .
H11B H 0.289352 0.434279 0.262439 0.044 Uiso 1 1 calc R U . . .
C12A C 0.36752(10) 0.49186(9) 0.31812(9) 0.0369(4) Uani 1 1 d . . . . .
H12A H 0.396731 0.487298 0.362094 0.044 Uiso 1 1 calc R U . . .
H12B H 0.337225 0.532098 0.320432 0.044 Uiso 1 1 calc R U . . .
C13A C 0.42313(9) 0.49890(8) 0.25956(9) 0.0316(3) Uani 1 1 d . . . . .
H13A H 0.453807 0.538622 0.267149 0.038 Uiso 1 1 calc R U . . .
H13B H 0.394328 0.503671 0.215404 0.038 Uiso 1 1 calc R U . . .
C14A C 0.54413(8) 0.44104(7) 0.33771(8) 0.0230(3) Uani 1 1 d . . . . .
C15A C 0.58776(9) 0.49860(8) 0.34781(8) 0.0279(3) Uani 1 1 d . . . . .
H15A H 0.592413 0.528111 0.311032 0.033 Uiso 1 1 calc R U . . .
C16A C 0.62431(11) 0.51247(8) 0.41193(9) 0.0349(4) Uani 1 1 d . . . . .
H16A H 0.653806 0.550690 0.417805 0.042 Uiso 1 1 calc R U . . .
C17A C 0.61660(11) 0.46906(9) 0.46714(9) 0.0378(4) Uani 1 1 d . . . . .
H17A H 0.640566 0.478296 0.510331 0.045 Uiso 1 1 calc R U . . .
C18A C 0.57310(10) 0.41181(9) 0.45790(9) 0.0334(4) Uani 1 1 d . . . . .
H18A H 0.567835 0.382831 0.495051 0.040 Uiso 1 1 calc R U . . .
C19A C 0.53726(9) 0.39749(8) 0.39328(8) 0.0261(3) Uani 1 1 d . . . . .
H19A H 0.508694 0.358759 0.387286 0.031 Uiso 1 1 calc R U . . .
C20A C 0.55419(9) 0.45453(7) 0.19167(8) 0.0248(3) Uani 1 1 d . . . . .
C21A C 0.63072(9) 0.43477(8) 0.19628(8) 0.0281(3) Uani 1 1 d . . . . .
H21A H 0.648380 0.408496 0.233484 0.034 Uiso 1 1 calc R U . . .
C22A C 0.68092(10) 0.45373(9) 0.14614(9) 0.0348(4) Uani 1 1 d . . . . .
H22A H 0.731841 0.440136 0.149833 0.042 Uiso 1 1 calc R U . . .
C23A C 0.65513(12) 0.49297(10) 0.09053(10) 0.0432(4) Uani 1 1 d . . . . .
H23A H 0.688921 0.506313 0.057297 0.052 Uiso 1 1 calc R U . . .
C24A C 0.57937(12) 0.51217(11) 0.08456(11) 0.0480(5) Uani 1 1 d . . . . .
H24A H 0.561934 0.538015 0.046938 0.058 Uiso 1 1 calc R U . . .
C25A C 0.52913(10) 0.49306(9) 0.13446(9) 0.0372(4) Uani 1 1 d . . . . .
H25A H 0.478040 0.506033 0.129847 0.045 Uiso 1 1 calc R U . . .
C26A C 0.53168(8) 0.28136(8) 0.14770(7) 0.0235(3) Uani 1 1 d . . . . .
H26A H 0.573087 0.249674 0.143848 0.028 Uiso 1 1 calc R U . . .
H26B H 0.554066 0.325424 0.150333 0.028 Uiso 1 1 calc R U . . .
C27A C 0.47827(9) 0.27683(8) 0.08244(8) 0.0276(3) Uani 1 1 d . . . . .
H27A H 0.451414 0.234674 0.082751 0.033 Uiso 1 1 calc R U . . .
H27B H 0.508884 0.277575 0.041651 0.033 Uiso 1 1 calc R U . . .
C28A C 0.41914(9) 0.33316(8) 0.07646(8) 0.0266(3) Uani 1 1 d . . . . .
H28A H 0.387802 0.327936 0.033744 0.032 Uiso 1 1 calc R U . . .
H28B H 0.445476 0.375468 0.074393 0.032 Uiso 1 1 calc R U . . .
C29A C 0.30085(8) 0.25716(7) 0.13193(7) 0.0225(3) Uani 1 1 d . . . . .
C30A C 0.26418(9) 0.24710(8) 0.06655(8) 0.0291(3) Uani 1 1 d . . . . .
H30A H 0.270270 0.278218 0.031484 0.035 Uiso 1 1 calc R U . . .
C31A C 0.21915(9) 0.19193(8) 0.05301(8) 0.0307(3) Uani 1 1 d . . . . .
H31A H 0.196328 0.185246 0.008825 0.037 Uiso 1 1 calc R U . . .
C32A C 0.20828(12) 0.14692(10) 0.10536(10) 0.0417(4) Uani 1 1 d . . . . .
H32A H 0.176214 0.110583 0.097273 0.050 Uiso 1 1 calc R U . . .
C33A C 0.24528(14) 0.15574(11) 0.17049(11) 0.0549(6) Uani 1 1 d . . . . .
H33A H 0.238733 0.124688 0.205537 0.066 Uiso 1 1 calc R U . . .
C34A C 0.29177(11) 0.21049(9) 0.18338(9) 0.0368(4) Uani 1 1 d . . . . .
H34A H 0.316909 0.215790 0.226807 0.044 Uiso 1 1 calc R U . . .
C35A C 0.28279(9) 0.39412(8) 0.12831(8) 0.0278(3) Uani 1 1 d . . . . .
C36A C 0.29564(11) 0.45014(9) 0.08828(9) 0.0369(4) Uani 1 1 d . . . . .
H36A H 0.342755 0.456170 0.068613 0.044 Uiso 1 1 calc R U . . .
C37A C 0.23752(14) 0.49751(10) 0.07758(11) 0.0503(5) Uani 1 1 d . . . . .
H37A H 0.245995 0.534389 0.049844 0.060 Uiso 1 1 calc R U . . .
C38A C 0.16840(13) 0.49021(11) 0.10743(12) 0.0542(6) Uani 1 1 d . . . . .
H38A H 0.130472 0.522253 0.100390 0.065 Uiso 1 1 calc R U . . .
C39A C 0.15511(11) 0.43517(11) 0.14801(12) 0.0479(5) Uani 1 1 d . . . . .
H39A H 0.108417 0.430303 0.168740 0.058 Uiso 1 1 calc R U . . .
C40A C 0.21146(9) 0.38725(9) 0.15776(10) 0.0361(4) Uani 1 1 d . . . . .
H40A H 0.201757 0.349857 0.184337 0.043 Uiso 1 1 calc R U . . .
Co1B Co 0.58320(2) 0.83918(2) 0.25527(2) 0.01570(6) Uani 1 1 d . . . . .
P1B P 0.51353(2) 0.83222(2) 0.15688(2) 0.02141(8) Uani 1 1 d . . . . .
P2B P 0.65374(2) 0.74822(2) 0.26417(2) 0.01704(7) Uani 1 1 d . . . . .
N1B N 0.64968(7) 0.90221(6) 0.20965(6) 0.0198(2) Uani 1 1 d . . . . .
N2B N 0.51620(6) 0.80229(6) 0.32406(6) 0.0181(2) Uani 1 1 d . . . . .
C1B C 0.70182(9) 1.01828(8) 0.20738(8) 0.0277(3) Uani 1 1 d . . . . .
H1BA H 0.754542 1.005878 0.203717 0.042 Uiso 1 1 calc R U . . .
H1BB H 0.698756 1.056584 0.236859 0.042 Uiso 1 1 calc R U . . .
H1BC H 0.679766 1.028502 0.161907 0.042 Uiso 1 1 calc R U . . .
C2B C 0.65854(8) 0.96162(7) 0.23821(7) 0.0207(3) Uani 1 1 d . . . . .
C3B C 0.62181(8) 0.96720(7) 0.30325(7) 0.0193(3) Uani 1 1 d . . . . .
C4B C 0.62217(8) 1.01926(7) 0.35129(8) 0.0238(3) Uani 1 1 d . . . . .
H4B H 0.647155 1.058840 0.342023 0.029 Uiso 1 1 calc R U . . .
C5B C 0.58475(9) 1.01143(7) 0.41327(8) 0.0262(3) Uani 1 1 d . . . . .
H5B H 0.586244 1.045717 0.445736 0.031 Uiso 1 1 calc R U . . .
C6B C 0.54502(9) 0.95308(7) 0.42761(8) 0.0243(3) Uani 1 1 d . . . . .
H6B H 0.520036 0.948959 0.469050 0.029 Uiso 1 1 calc R U . . .
C7B C 0.54299(8) 0.90109(7) 0.37956(7) 0.0196(3) Uani 1 1 d . . . . .
C8B C 0.50536(8) 0.83752(7) 0.38093(7) 0.0198(3) Uani 1 1 d . . . . .
C9B C 0.45833(9) 0.81514(8) 0.44024(8) 0.0277(3) Uani 1 1 d . . . . .
H9BA H 0.406546 0.807134 0.423304 0.042 Uiso 1 1 calc R U . . .
H9BB H 0.458776 0.849036 0.475386 0.042 Uiso 1 1 calc R U . . .
H9BC H 0.479678 0.774971 0.459840 0.042 Uiso 1 1 calc R U . . .
C10B C 0.58260(7) 0.90763(7) 0.31729(7) 0.0178(3) Uani 1 1 d . . . . .
C11B C 0.68543(9) 0.88839(8) 0.14340(7) 0.0243(3) Uani 1 1 d . . . . .
H11C H 0.710257 0.845328 0.146479 0.029 Uiso 1 1 calc R U . . .
H11D H 0.724723 0.921423 0.136362 0.029 Uiso 1 1 calc R U . . .
C12B C 0.62844(10) 0.88872(8) 0.08024(8) 0.0293(3) Uani 1 1 d . . . . .
H12C H 0.656720 0.887382 0.038036 0.035 Uiso 1 1 calc R U . . .
H12D H 0.599638 0.929905 0.080005 0.035 Uiso 1 1 calc R U . . .
C13B C 0.57222(10) 0.83030(8) 0.07962(8) 0.0303(3) Uani 1 1 d . . . . .
H13C H 0.600555 0.788895 0.078937 0.036 Uiso 1 1 calc R U . . .
H13D H 0.538970 0.832277 0.037753 0.036 Uiso 1 1 calc R U . . .
C14B C 0.45463(9) 0.90630(8) 0.13531(8) 0.0269(3) Uani 1 1 d . . . . .
C15B C 0.45005(9) 0.95737(9) 0.18313(9) 0.0315(3) Uani 1 1 d . . . . .
H15B H 0.475629 0.953607 0.226539 0.038 Uiso 1 1 calc R U . . .
C16B C 0.40746(11) 1.01450(10) 0.16695(11) 0.0411(4) Uani 1 1 d . . . . .
H16B H 0.404541 1.048291 0.199712 0.049 Uiso 1 1 calc R U . . .
C17B C 0.36961(12) 1.02101(10) 0.10241(11) 0.0462(5) Uani 1 1 d . . . . .
H17B H 0.341446 1.059137 0.091587 0.055 Uiso 1 1 calc R U . . .
C18B C 0.37394(13) 0.97053(10) 0.05421(11) 0.0479(5) Uani 1 1 d . . . . .
H18B H 0.348724 0.974761 0.010686 0.058 Uiso 1 1 calc R U . . .
C19B C 0.41568(11) 0.91354(9) 0.07028(9) 0.0388(4) Uani 1 1 d . . . . .
H19B H 0.417847 0.879699 0.037494 0.047 Uiso 1 1 calc R U . . .
C20B C 0.44296(9) 0.76632(8) 0.13888(7) 0.0263(3) Uani 1 1 d . . . . .
C21B C 0.36871(9) 0.77368(9) 0.16161(8) 0.0319(3) Uani 1 1 d . . . . .
H21B H 0.353861 0.813910 0.180535 0.038 Uiso 1 1 calc R U . . .
C22B C 0.31672(10) 0.72134(10) 0.15619(10) 0.0410(4) Uani 1 1 d . . . . .
H22B H 0.267448 0.726694 0.171624 0.049 Uiso 1 1 calc R U . . .
C23B C 0.33806(12) 0.66165(10) 0.12804(11) 0.0478(5) Uani 1 1 d . . . . .
H23B H 0.303342 0.626646 0.124750 0.057 Uiso 1 1 calc R U . . .
C24B C 0.41099(12) 0.65380(9) 0.10471(11) 0.0443(5) Uani 1 1 d . . . . .
H24B H 0.424997 0.613675 0.085030 0.053 Uiso 1 1 calc R U . . .
C25B C 0.46363(10) 0.70547(8) 0.11044(9) 0.0329(4) Uani 1 1 d . . . . .
H25B H 0.512912 0.699488 0.095254 0.039 Uiso 1 1 calc R U . . .
C26B C 0.48173(8) 0.73573(7) 0.31823(7) 0.0213(3) Uani 1 1 d . . . . .
H26C H 0.459454 0.729723 0.271429 0.026 Uiso 1 1 calc R U . . .
H26D H 0.440802 0.732270 0.350414 0.026 Uiso 1 1 calc R U . . .
C27B C 0.54030(8) 0.68074(7) 0.33402(8) 0.0230(3) Uani 1 1 d . . . . .
H27C H 0.513434 0.639174 0.340263 0.028 Uiso 1 1 calc R U . . .
H27D H 0.568644 0.690915 0.377369 0.028 Uiso 1 1 calc R U . . .
C28B C 0.59687(8) 0.67228(7) 0.27612(8) 0.0230(3) Uani 1 1 d . . . . .
H28C H 0.568785 0.661574 0.232793 0.028 Uiso 1 1 calc R U . . .
H28D H 0.631125 0.635570 0.287697 0.028 Uiso 1 1 calc R U . . .
C29B C 0.71689(8) 0.74477(7) 0.34408(7) 0.0194(3) Uani 1 1 d . . . . .
C30B C 0.72429(8) 0.79992(8) 0.38720(7) 0.0233(3) Uani 1 1 d . . . . .
H30B H 0.696036 0.838037 0.376525 0.028 Uiso 1 1 calc R U . . .
C31B C 0.77372(9) 0.79870(8) 0.44641(8) 0.0267(3) Uani 1 1 d . . . . .
H31B H 0.778954 0.836255 0.474395 0.032 Uiso 1 1 calc R U . . .
C32B C 0.81494(8) 0.74207(8) 0.46372(7) 0.0257(3) Uani 1 1 d . . . . .
H32B H 0.847711 0.741338 0.503321 0.031 Uiso 1 1 calc R U . . .
C33B C 0.80710(9) 0.68619(8) 0.42156(8) 0.0266(3) Uani 1 1 d . . . . .
H33B H 0.834238 0.647725 0.433276 0.032 Uiso 1 1 calc R U . . .
C34B C 0.75884(8) 0.68763(7) 0.36197(8) 0.0236(3) Uani 1 1 d . . . . .
H34B H 0.754388 0.650218 0.333689 0.028 Uiso 1 1 calc R U . . .
C35B C 0.72300(8) 0.72144(7) 0.20095(7) 0.0212(3) Uani 1 1 d . . . . .
C36B C 0.70514(9) 0.67527(8) 0.14836(8) 0.0259(3) Uani 1 1 d . . . . .
H36B H 0.658027 0.653682 0.147013 0.031 Uiso 1 1 calc R U . . .
C37B C 0.75748(11) 0.66142(8) 0.09801(8) 0.0330(4) Uani 1 1 d . . . . .
H37B H 0.745263 0.630309 0.063460 0.040 Uiso 1 1 calc R U . . .
C38B C 0.82770(10) 0.69357(9) 0.09887(8) 0.0342(4) Uani 1 1 d . . . . .
H38B H 0.862213 0.684371 0.064779 0.041 Uiso 1 1 calc R U . . .
C39B C 0.84624(9) 0.73936(9) 0.15059(8) 0.0321(4) Uani 1 1 d . . . . .
H39B H 0.893239 0.761116 0.151368 0.038 Uiso 1 1 calc R U . . .
C40B C 0.79442(8) 0.75277(8) 0.20140(8) 0.0259(3) Uani 1 1 d . . . . .
H40B H 0.807521 0.783184 0.236401 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -12 0.0655
8 -1 -9 0.0888
0 1 12 0.0671
-11 1 3 0.1406
11 -1 -3 0.1471
0 -13 1 0.0398
4 12 -2 0.0503
1 13 -1 0.0398
-5 12 0 0.0766
1 12 5 0.0454
5 -10 -6 0.0788
0 8 -10 0.0606
0 -8 10 0.0675
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
P2A Co1A P1A 104.688(16) . . ?
N1A Co1A P1A 88.97(4) . . ?
N1A Co1A P2A 104.45(4) . . ?
N2A Co1A P1A 104.31(4) . . ?
N2A Co1A P2A 88.07(4) . . ?
N2A Co1A N1A 159.00(6) . . ?
C10A Co1A P1A 129.56(5) . . ?
C10A Co1A P2A 125.75(5) . . ?
C10A Co1A N1A 79.66(6) . . ?
C10A Co1A N2A 79.35(6) . . ?
C13A P1A Co1A 112.34(6) . . ?
C14A P1A Co1A 114.77(5) . . ?
C14A P1A C13A 97.76(7) . . ?
C20A P1A Co1A 126.44(5) . . ?
C20A P1A C13A 100.50(7) . . ?
C20A P1A C14A 100.55(7) . . ?
C28A P2A Co1A 112.91(5) . . ?
C29A P2A Co1A 114.74(5) . . ?
C29A P2A C28A 99.88(7) . . ?
C35A P2A Co1A 123.78(5) . . ?
C35A P2A C28A 103.98(7) . . ?
C35A P2A C29A 98.11(7) . . ?
C2A N1A Co1A 117.38(12) . . ?
C2A N1A C11A 118.53(14) . . ?
C11A N1A Co1A 123.99(11) . . ?
C8A N2A Co1A 118.26(10) . . ?
C8A N2A C26A 118.58(12) . . ?
C26A N2A Co1A 122.99(9) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
N1A C2A C1A 124.76(18) . . ?
N1A C2A C3A 112.71(14) . . ?
C3A C2A C1A 122.53(17) . . ?
C4A C3A C2A 130.72(16) . . ?
C4A C3A C10A 119.20(17) . . ?
C10A C3A C2A 110.03(14) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A C3A 119.69(16) . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A H5A 119.0 . . ?
C4A C5A C6A 122.02(16) . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A H6A 120.5 . . ?
C5A C6A C7A 118.92(18) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A C8A 130.16(16) . . ?
C6A C7A C10A 120.15(15) . . ?
C10A C7A C8A 109.70(13) . . ?
N2A C8A C7A 112.02(13) . . ?
N2A C8A C9A 124.84(14) . . ?
C7A C8A C9A 123.14(14) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3A C10A Co1A 119.84(13) . . ?
C7A C10A Co1A 120.20(11) . . ?
C7A C10A C3A 119.95(14) . . ?
N1A C11A H11A 108.9 . . ?
N1A C11A H11B 108.9 . . ?
N1A C11A C12A 113.21(13) . . ?
H11A C11A H11B 107.7 . . ?
C12A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C11A C12A H12A 108.9 . . ?
C11A C12A H12B 108.9 . . ?
C11A C12A C13A 113.39(14) . . ?
H12A C12A H12B 107.7 . . ?
C13A C12A H12A 108.9 . . ?
C13A C12A H12B 108.9 . . ?
P1A C13A H13A 109.4 . . ?
P1A C13A H13B 109.4 . . ?
C12A C13A P1A 111.21(12) . . ?
C12A C13A H13A 109.4 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C15A C14A P1A 121.66(11) . . ?
C19A C14A P1A 119.09(11) . . ?
C19A C14A C15A 118.91(14) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A C14A 121.02(15) . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A C15A 119.64(15) . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 119.93(15) . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.38(15) . . ?
C19A C18A H18A 119.8 . . ?
C14A C19A C18A 120.10(15) . . ?
C14A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C21A C20A P1A 120.65(12) . . ?
C21A C20A C25A 118.12(15) . . ?
C25A C20A P1A 121.10(12) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A C20A 120.93(16) . . ?
C22A C21A H21A 119.5 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 119.94(17) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 119.94(17) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 119.9 . . ?
C23A C24A C25A 120.15(18) . . ?
C25A C24A H24A 119.9 . . ?
C20A C25A H25A 119.6 . . ?
C24A C25A C20A 120.90(17) . . ?
C24A C25A H25A 119.6 . . ?
N2A C26A H26A 109.0 . . ?
N2A C26A H26B 109.0 . . ?
N2A C26A C27A 112.88(12) . . ?
H26A C26A H26B 107.8 . . ?
C27A C26A H26A 109.0 . . ?
C27A C26A H26B 109.0 . . ?
C26A C27A H27A 108.9 . . ?
C26A C27A H27B 108.9 . . ?
C26A C27A C28A 113.52(12) . . ?
H27A C27A H27B 107.7 . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
P2A C28A H28A 109.5 . . ?
P2A C28A H28B 109.5 . . ?
C27A C28A P2A 110.83(10) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
C30A C29A P2A 121.43(12) . . ?
C34A C29A P2A 119.68(11) . . ?
C34A C29A C30A 118.84(14) . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A C29A 121.28(15) . . ?
C31A C30A H30A 119.4 . . ?
C30A C31A H31A 120.3 . . ?
C32A C31A C30A 119.41(15) . . ?
C32A C31A H31A 120.3 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 119.97(16) . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.35(17) . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 120.08(15) . . ?
C29A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C36A C35A P2A 123.41(13) . . ?
C36A C35A C40A 118.33(16) . . ?
C40A C35A P2A 117.99(13) . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 119.92(19) . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A C36A 120.8(2) . . ?
C38A C37A H37A 119.6 . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.88(18) . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A H39A 120.1 . . ?
C38A C39A C40A 119.9(2) . . ?
C40A C39A H39A 120.1 . . ?
C35A C40A H40A 119.4 . . ?
C39A C40A C35A 121.15(19) . . ?
C39A C40A H40A 119.4 . . ?
P1B Co1B P2B 107.249(16) . . ?
N1B Co1B P1B 88.41(4) . . ?
N1B Co1B P2B 103.39(4) . . ?
N2B Co1B P1B 103.42(4) . . ?
N2B Co1B P2B 88.99(4) . . ?
N2B Co1B N1B 159.68(5) . . ?
C10B Co1B P1B 126.09(4) . . ?
C10B Co1B P2B 126.67(4) . . ?
C10B Co1B N1B 79.89(5) . . ?
C10B Co1B N2B 79.79(5) . . ?
C13B P1B Co1B 112.73(6) . . ?
C13B P1B C14B 99.30(8) . . ?
C14B P1B Co1B 114.80(5) . . ?
C20B P1B Co1B 123.14(5) . . ?
C20B P1B C13B 103.17(7) . . ?
C20B P1B C14B 100.38(7) . . ?
C28B P2B Co1B 113.29(5) . . ?
C28B P2B C29B 99.72(7) . . ?
C29B P2B Co1B 113.81(5) . . ?
C35B P2B Co1B 125.10(5) . . ?
C35B P2B C28B 102.42(7) . . ?
C35B P2B C29B 98.78(6) . . ?
C2B N1B Co1B 117.48(9) . . ?
C2B N1B C11B 118.96(12) . . ?
C11B N1B Co1B 123.43(9) . . ?
C8B N2B Co1B 117.95(9) . . ?
C8B N2B C26B 118.46(11) . . ?
C26B N2B Co1B 123.45(9) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
N1B C2B C1B 124.98(13) . . ?
N1B C2B C3B 112.56(12) . . ?
C3B C2B C1B 122.46(13) . . ?
C4B C3B C2B 130.23(13) . . ?
C4B C3B C10B 119.83(13) . . ?
C10B C3B C2B 109.91(12) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B C3B 119.48(14) . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B H5B 119.3 . . ?
C4B C5B C6B 121.37(13) . . ?
C6B C5B H5B 119.3 . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B C5B 119.80(13) . . ?
C7B C6B H6B 120.1 . . ?
C6B C7B C8B 130.70(13) . . ?
C6B C7B C10B 119.41(13) . . ?
C10B C7B C8B 109.89(12) . . ?
N2B C8B C7B 112.19(12) . . ?
N2B C8B C9B 124.69(13) . . ?
C7B C8B C9B 123.11(13) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C3B C10B Co1B 119.92(10) . . ?
C3B C10B C7B 120.06(12) . . ?
C7B C10B Co1B 120.02(10) . . ?
N1B C11B H11C 108.9 . . ?
N1B C11B H11D 108.9 . . ?
N1B C11B C12B 113.44(12) . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C11B C12B H12C 108.9 . . ?
C11B C12B H12D 108.9 . . ?
C11B C12B C13B 113.24(13) . . ?
H12C C12B H12D 107.7 . . ?
C13B C12B H12C 108.9 . . ?
C13B C12B H12D 108.9 . . ?
P1B C13B H13C 109.4 . . ?
P1B C13B H13D 109.4 . . ?
C12B C13B P1B 111.02(11) . . ?
C12B C13B H13C 109.4 . . ?
C12B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
C15B C14B P1B 120.03(12) . . ?
C15B C14B C19B 118.27(15) . . ?
C19B C14B P1B 121.67(13) . . ?
C14B C15B H15B 119.6 . . ?
C14B C15B C16B 120.76(16) . . ?
C16B C15B H15B 119.6 . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B C15B 120.26(18) . . ?
C17B C16B H16B 119.9 . . ?
C16B C17B H17B 120.2 . . ?
C18B C17B C16B 119.52(18) . . ?
C18B C17B H17B 120.2 . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C19B 120.37(17) . . ?
C19B C18B H18B 119.8 . . ?
C14B C19B H19B 119.6 . . ?
C18B C19B C14B 120.81(17) . . ?
C18B C19B H19B 119.6 . . ?
C21B C20B P1B 119.38(13) . . ?
C25B C20B P1B 121.67(13) . . ?
C25B C20B C21B 118.51(15) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B C20B 120.58(18) . . ?
C22B C21B H21B 119.7 . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B C21B 120.16(19) . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 119.95(17) . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 119.8 . . ?
C23B C24B C25B 120.43(19) . . ?
C25B C24B H24B 119.8 . . ?
C20B C25B H25B 119.8 . . ?
C24B C25B C20B 120.36(18) . . ?
C24B C25B H25B 119.8 . . ?
N2B C26B H26C 109.2 . . ?
N2B C26B H26D 109.2 . . ?
N2B C26B C27B 112.17(11) . . ?
H26C C26B H26D 107.9 . . ?
C27B C26B H26C 109.2 . . ?
C27B C26B H26D 109.2 . . ?
C26B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
C26B C27B C28B 112.68(12) . . ?
H27C C27B H27D 107.8 . . ?
C28B C27B H27C 109.1 . . ?
C28B C27B H27D 109.1 . . ?
P2B C28B H28C 109.3 . . ?
P2B C28B H28D 109.3 . . ?
C27B C28B P2B 111.61(10) . . ?
C27B C28B H28C 109.3 . . ?
C27B C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?
C30B C29B P2B 120.04(11) . . ?
C30B C29B C34B 118.63(13) . . ?
C34B C29B P2B 121.33(11) . . ?
C29B C30B H30B 119.7 . . ?
C29B C30B C31B 120.59(14) . . ?
C31B C30B H30B 119.7 . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B C30B 120.41(14) . . ?
C32B C31B H31B 119.8 . . ?
C31B C32B H32B 120.2 . . ?
C31B C32B C33B 119.54(14) . . ?
C33B C32B H32B 120.2 . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B C32B 120.15(14) . . ?
C34B C33B H33B 119.9 . . ?
C29B C34B H34B 119.7 . . ?
C33B C34B C29B 120.66(14) . . ?
C33B C34B H34B 119.7 . . ?
C36B C35B P2B 122.86(11) . . ?
C36B C35B C40B 118.22(13) . . ?
C40B C35B P2B 118.67(11) . . ?
C35B C36B H36B 119.8 . . ?
C37B C36B C35B 120.34(15) . . ?
C37B C36B H36B 119.8 . . ?
C36B C37B H37B 119.7 . . ?
C38B C37B C36B 120.59(16) . . ?
C38B C37B H37B 119.7 . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B C37B 119.76(14) . . ?
C39B C38B H38B 120.1 . . ?
C38B C39B H39B 120.1 . . ?
C38B C39B C40B 119.78(16) . . ?
C40B C39B H39B 120.1 . . ?
C35B C40B H40B 119.4 . . ?
C39B C40B C35B 121.30(15) . . ?
C39B C40B H40B 119.3 . . ?
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
Co1A P1A 2.2107(4) . ?
Co1A P2A 2.2043(4) . ?
Co1A N1A 1.9573(13) . ?
Co1A N2A 1.9446(12) . ?
Co1A C10A 1.8293(15) . ?
P1A C13A 1.8517(16) . ?
P1A C14A 1.8493(15) . ?
P1A C20A 1.8339(16) . ?
P2A C28A 1.8446(15) . ?
P2A C29A 1.8418(15) . ?
P2A C35A 1.8341(16) . ?
N1A C2A 1.326(2) . ?
N1A C11A 1.465(2) . ?
N2A C8A 1.3237(19) . ?
N2A C26A 1.4688(18) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.507(2) . ?
C2A C3A 1.428(3) . ?
C3A C4A 1.405(2) . ?
C3A C10A 1.415(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.382(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.394(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.399(2) . ?
C7A C8A 1.438(2) . ?
C7A C10A 1.408(2) . ?
C8A C9A 1.502(2) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.521(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.528(2) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.396(2) . ?
C14A C19A 1.391(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.388(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.386(2) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.387(2) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.394(2) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.393(2) . ?
C20A C25A 1.398(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.387(2) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.387(3) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.378(3) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.385(3) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A C27A 1.529(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.535(2) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.397(2) . ?
C29A C34A 1.379(2) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.379(2) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.374(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.392(3) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.385(2) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.390(2) . ?
C35A C40A 1.400(2) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.401(3) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.369(3) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.381(3) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.385(3) . ?
C40A H40A 0.9300 . ?
Co1B P1B 2.2028(4) . ?
Co1B P2B 2.2098(4) . ?
Co1B N1B 1.9560(12) . ?
Co1B N2B 1.9540(11) . ?
Co1B C10B 1.8225(14) . ?
P1B C13B 1.8447(16) . ?
P1B C14B 1.8479(16) . ?
P1B C20B 1.8327(15) . ?
P2B C28B 1.8440(14) . ?
P2B C29B 1.8480(14) . ?
P2B C35B 1.8362(14) . ?
N1B C2B 1.3220(19) . ?
N1B C11B 1.4713(17) . ?
N2B C8B 1.3241(18) . ?
N2B C26B 1.4715(17) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C2B 1.5059(19) . ?
C2B C3B 1.4364(19) . ?
C3B C4B 1.397(2) . ?
C3B C10B 1.4138(19) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.395(2) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.399(2) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.395(2) . ?
C7B C8B 1.4398(19) . ?
C7B C10B 1.4168(18) . ?
C8B C9B 1.5057(19) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.532(2) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B C13B 1.532(2) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.384(2) . ?
C14B C19B 1.401(2) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.397(2) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.383(3) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.380(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.386(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.396(2) . ?
C20B C25B 1.396(2) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.392(2) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.377(3) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.380(3) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.389(2) . ?
C25B H25B 0.9300 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C27B 1.528(2) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.533(2) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.388(2) . ?
C29B C34B 1.398(2) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.395(2) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.381(2) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.389(2) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.389(2) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.397(2) . ?
C35B C40B 1.398(2) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.391(2) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.386(3) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.383(3) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.390(2) . ?
C40B H40B 0.9300 . ?
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
Co1A P1A C13A C12A 51.48(13) . . . . ?
Co1A P1A C14A C15A -179.89(11) . . . . ?
Co1A P1A C14A C19A -6.61(14) . . . . ?
Co1A P1A C20A C21A -84.79(13) . . . . ?
Co1A P1A C20A C25A 90.87(14) . . . . ?
Co1A P2A C28A C27A 51.67(12) . . . . ?
Co1A P2A C29A C30A -171.78(11) . . . . ?
Co1A P2A C29A C34A 10.86(15) . . . . ?
Co1A P2A C35A C36A 98.41(14) . . . . ?
Co1A P2A C35A C40A -75.53(14) . . . . ?
Co1A N1A C2A C1A 172.42(13) . . . . ?
Co1A N1A C2A C3A -6.56(18) . . . . ?
Co1A N1A C11A C12A -71.29(17) . . . . ?
Co1A N2A C8A C7A -6.31(16) . . . . ?
Co1A N2A C8A C9A 174.59(12) . . . . ?
Co1A N2A C26A C27A -73.93(15) . . . . ?
P1A Co1A C10A C3A 75.99(13) . . . . ?
P1A Co1A C10A C7A -105.28(11) . . . . ?
P1A C14A C15A C16A 173.67(13) . . . . ?
P1A C14A C19A C18A -173.00(13) . . . . ?
P1A C20A C21A C22A 176.86(12) . . . . ?
P1A C20A C25A C24A -177.07(16) . . . . ?
P2A Co1A C10A C3A -104.40(12) . . . . ?
P2A Co1A C10A C7A 74.33(12) . . . . ?
P2A C29A C30A C31A -177.00(13) . . . . ?
P2A C29A C34A C33A 175.66(18) . . . . ?
P2A C35A C36A C37A -174.73(14) . . . . ?
P2A C35A C40A C39A 173.66(14) . . . . ?
N1A Co1A C10A C3A -3.97(11) . . . . ?
N1A Co1A C10A C7A 174.76(13) . . . . ?
N1A C2A C3A C4A -174.00(16) . . . . ?
N1A C2A C3A C10A 3.22(19) . . . . ?
N1A C11A C12A C13A 69.98(19) . . . . ?
N2A Co1A C10A C3A 175.83(13) . . . . ?
N2A Co1A C10A C7A -5.44(11) . . . . ?
N2A C26A C27A C28A 69.32(16) . . . . ?
C1A C2A C3A C4A 7.0(3) . . . . ?
C1A C2A C3A C10A -175.79(15) . . . . ?
C2A N1A C11A C12A 105.06(17) . . . . ?
C2A C3A C4A C5A 174.62(17) . . . . ?
C2A C3A C10A Co1A 1.65(17) . . . . ?
C2A C3A C10A C7A -177.08(13) . . . . ?
C3A C4A C5A C6A 1.9(3) . . . . ?
C4A C3A C10A Co1A 179.24(12) . . . . ?
C4A C3A C10A C7A 0.5(2) . . . . ?
C4A C5A C6A C7A 0.6(3) . . . . ?
C5A C6A C7A C8A 177.02(16) . . . . ?
C5A C6A C7A C10A -2.5(2) . . . . ?
C6A C7A C8A N2A -177.65(15) . . . . ?
C6A C7A C8A C9A 1.5(3) . . . . ?
C6A C7A C10A Co1A -176.80(12) . . . . ?
C6A C7A C10A C3A 1.9(2) . . . . ?
C8A N2A C26A C27A 101.33(15) . . . . ?
C8A C7A C10A Co1A 3.63(17) . . . . ?
C8A C7A C10A C3A -177.64(13) . . . . ?
C10A C3A C4A C5A -2.4(2) . . . . ?
C10A C7A C8A N2A 1.86(17) . . . . ?
C10A C7A C8A C9A -179.03(14) . . . . ?
C11A N1A C2A C1A -4.2(2) . . . . ?
C11A N1A C2A C3A 176.84(13) . . . . ?
C11A C12A C13A P1A -62.10(16) . . . . ?
C13A P1A C14A C15A -60.86(14) . . . . ?
C13A P1A C14A C19A 112.42(13) . . . . ?
C13A P1A C20A C21A 147.10(13) . . . . ?
C13A P1A C20A C25A -37.25(15) . . . . ?
C14A P1A C13A C12A -69.39(13) . . . . ?
C14A P1A C20A C21A 47.07(13) . . . . ?
C14A P1A C20A C25A -137.28(14) . . . . ?
C14A C15A C16A C17A -0.9(3) . . . . ?
C15A C14A C19A C18A 0.5(2) . . . . ?
C15A C16A C17A C18A 0.6(3) . . . . ?
C16A C17A C18A C19A 0.2(3) . . . . ?
C17A C18A C19A C14A -0.8(3) . . . . ?
C19A C14A C15A C16A 0.4(2) . . . . ?
C20A P1A C13A C12A -171.70(12) . . . . ?
C20A P1A C14A C15A 41.40(14) . . . . ?
C20A P1A C14A C19A -145.32(12) . . . . ?
C20A C21A C22A C23A 0.1(3) . . . . ?
C21A C20A C25A C24A -1.3(3) . . . . ?
C21A C22A C23A C24A -1.0(3) . . . . ?
C22A C23A C24A C25A 0.8(3) . . . . ?
C23A C24A C25A C20A 0.4(3) . . . . ?
C25A C20A C21A C22A 1.1(2) . . . . ?
C26A N2A C8A C7A 178.20(12) . . . . ?
C26A N2A C8A C9A -0.9(2) . . . . ?
C26A C27A C28A P2A -60.21(15) . . . . ?
C28A P2A C29A C30A -50.76(14) . . . . ?
C28A P2A C29A C34A 131.88(14) . . . . ?
C28A P2A C35A C36A -32.07(15) . . . . ?
C28A P2A C35A C40A 153.99(13) . . . . ?
C29A P2A C28A C27A -70.66(12) . . . . ?
C29A P2A C35A C36A -134.43(14) . . . . ?
C29A P2A C35A C40A 51.63(14) . . . . ?
C29A C30A C31A C32A 1.9(3) . . . . ?
C30A C29A C34A C33A -1.8(3) . . . . ?
C30A C31A C32A C33A -2.8(3) . . . . ?
C31A C32A C33A C34A 1.4(4) . . . . ?
C32A C33A C34A C29A 0.9(4) . . . . ?
C34A C29A C30A C31A 0.4(2) . . . . ?
C35A P2A C28A C27A -171.67(11) . . . . ?
C35A P2A C29A C30A 55.05(14) . . . . ?
C35A P2A C29A C34A -122.31(14) . . . . ?
C35A C36A C37A C38A 1.5(3) . . . . ?
C36A C35A C40A C39A -0.6(2) . . . . ?
C36A C37A C38A C39A -0.8(3) . . . . ?
C37A C38A C39A C40A -0.7(3) . . . . ?
C38A C39A C40A C35A 1.3(3) . . . . ?
C40A C35A C36A C37A -0.8(2) . . . . ?
Co1B P1B C13B C12B -52.72(13) . . . . ?
Co1B P1B C14B C15B -7.12(15) . . . . ?
Co1B P1B C14B C19B 170.86(12) . . . . ?
Co1B P1B C20B C21B 85.26(13) . . . . ?
Co1B P1B C20B C25B -86.96(13) . . . . ?
Co1B P2B C28B C27B -49.17(12) . . . . ?
Co1B P2B C29B C30B -8.32(13) . . . . ?
Co1B P2B C29B C34B 172.63(10) . . . . ?
Co1B P2B C35B C36B -96.65(12) . . . . ?
Co1B P2B C35B C40B 77.51(12) . . . . ?
Co1B N1B C2B C1B -174.55(11) . . . . ?
Co1B N1B C2B C3B 5.36(16) . . . . ?
Co1B N1B C11B C12B 71.85(15) . . . . ?
Co1B N2B C8B C7B 3.61(15) . . . . ?
Co1B N2B C8B C9B -177.31(11) . . . . ?
Co1B N2B C26B C27B 73.82(14) . . . . ?
P1B Co1B C10B C3B -77.56(11) . . . . ?
P1B Co1B C10B C7B 102.55(11) . . . . ?
P1B C14B C15B C16B 178.26(14) . . . . ?
P1B C14B C19B C18B -177.73(15) . . . . ?
P1B C20B C21B C22B -172.22(12) . . . . ?
P1B C20B C25B C24B 172.65(13) . . . . ?
P2B Co1B C10B C3B 102.19(11) . . . . ?
P2B Co1B C10B C7B -77.70(11) . . . . ?
P2B C29B C30B C31B -177.84(11) . . . . ?
P2B C29B C34B C33B 178.86(11) . . . . ?
P2B C35B C36B C37B 174.02(12) . . . . ?
P2B C35B C40B C39B -173.56(12) . . . . ?
N1B Co1B C10B C3B 2.95(11) . . . . ?
N1B Co1B C10B C7B -176.95(12) . . . . ?
N1B C2B C3B C4B 175.05(14) . . . . ?
N1B C2B C3B C10B -2.84(17) . . . . ?
N1B C11B C12B C13B -68.89(17) . . . . ?
N2B Co1B C10B C3B -176.80(11) . . . . ?
N2B Co1B C10B C7B 3.30(10) . . . . ?
N2B C26B C27B C28B -71.95(15) . . . . ?
C1B C2B C3B C4B -5.0(2) . . . . ?
C1B C2B C3B C10B 177.07(13) . . . . ?
C2B N1B C11B C12B -103.75(15) . . . . ?
C2B C3B C4B C5B -176.68(14) . . . . ?
C2B C3B C10B Co1B -0.98(16) . . . . ?
C2B C3B C10B C7B 178.91(12) . . . . ?
C3B C4B C5B C6B -1.7(2) . . . . ?
C4B C3B C10B Co1B -179.12(10) . . . . ?
C4B C3B C10B C7B 0.8(2) . . . . ?
C4B C5B C6B C7B 0.6(2) . . . . ?
C5B C6B C7B C8B -178.39(14) . . . . ?
C5B C6B C7B C10B 1.2(2) . . . . ?
C6B C7B C8B N2B 178.71(14) . . . . ?
C6B C7B C8B C9B -0.4(2) . . . . ?
C6B C7B C10B Co1B 177.99(11) . . . . ?
C6B C7B C10B C3B -1.9(2) . . . . ?
C8B N2B C26B C27B -101.74(14) . . . . ?
C8B C7B C10B Co1B -2.32(16) . . . . ?
C8B C7B C10B C3B 177.79(12) . . . . ?
C10B C3B C4B C5B 1.0(2) . . . . ?
C10B C7B C8B N2B -0.94(16) . . . . ?
C10B C7B C8B C9B 179.96(13) . . . . ?
C11B N1B C2B C1B 1.3(2) . . . . ?
C11B N1B C2B C3B -178.79(12) . . . . ?
C11B C12B C13B P1B 61.16(16) . . . . ?
C13B P1B C14B C15B -127.58(14) . . . . ?
C13B P1B C14B C19B 50.39(15) . . . . ?
C13B P1B C20B C21B -145.93(12) . . . . ?
C13B P1B C20B C25B 41.86(14) . . . . ?
C14B P1B C13B C12B 69.25(13) . . . . ?
C14B P1B C20B C21B -43.72(13) . . . . ?
C14B P1B C20B C25B 144.07(13) . . . . ?
C14B C15B C16B C17B -0.5(3) . . . . ?
C15B C14B C19B C18B 0.3(3) . . . . ?
C15B C16B C17B C18B 0.3(3) . . . . ?
C16B C17B C18B C19B 0.2(3) . . . . ?
C17B C18B C19B C14B -0.5(3) . . . . ?
C19B C14B C15B C16B 0.2(3) . . . . ?
C20B P1B C13B C12B 172.30(12) . . . . ?
C20B P1B C14B C15B 127.06(13) . . . . ?
C20B P1B C14B C19B -54.96(15) . . . . ?
C20B C21B C22B C23B -0.2(2) . . . . ?
C21B C20B C25B C24B 0.4(2) . . . . ?
C21B C22B C23B C24B -0.4(3) . . . . ?
C22B C23B C24B C25B 1.0(3) . . . . ?
C23B C24B C25B C20B -1.0(3) . . . . ?
C25B C20B C21B C22B 0.2(2) . . . . ?
C26B N2B C8B C7B 179.42(11) . . . . ?
C26B N2B C8B C9B -1.5(2) . . . . ?
C26B C27B C28B P2B 61.60(14) . . . . ?
C28B P2B C29B C30B -129.26(12) . . . . ?
C28B P2B C29B C34B 51.70(12) . . . . ?
C28B P2B C35B C36B 33.86(14) . . . . ?
C28B P2B C35B C40B -151.98(12) . . . . ?
C29B P2B C28B C27B 72.13(11) . . . . ?
C29B P2B C35B C36B 135.92(12) . . . . ?
C29B P2B C35B C40B -49.92(13) . . . . ?
C29B C30B C31B C32B -1.3(2) . . . . ?
C30B C29B C34B C33B -0.2(2) . . . . ?
C30B C31B C32B C33B 0.2(2) . . . . ?
C31B C32B C33B C34B 0.8(2) . . . . ?
C32B C33B C34B C29B -0.8(2) . . . . ?
C34B C29B C30B C31B 1.2(2) . . . . ?
C35B P2B C28B C27B 173.46(10) . . . . ?
C35B P2B C29B C30B 126.43(12) . . . . ?
C35B P2B C29B C34B -52.61(12) . . . . ?
C35B C36B C37B C38B -0.6(2) . . . . ?
C36B C35B C40B C39B 0.9(2) . . . . ?
C36B C37B C38B C39B 0.6(2) . . . . ?
C37B C38B C39B C40B 0.1(2) . . . . ?
C38B C39B C40B C35B -0.9(2) . . . . ?
C40B C35B C36B C37B -0.2(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0838 -1.4132 -12.3851 0.9493 -0.2275 0.2169
7.8550 -1.3036 -9.3237 0.5446 -0.1304 0.8285
0.1391 1.4050 12.3733 -0.9533 0.2285 -0.1976
-11.1121 0.6865 3.0260 0.0101 -0.0026 -0.9999
11.0807 -0.7039 -3.1874 0.0029 -0.0005 1.0000
-0.4580 -12.9789 1.3787 -0.2331 -0.9724 -0.0090
4.2984 11.8760 -2.3892 0.2178 0.9081 0.3576
0.7155 12.9564 -1.4514 0.2330 0.9719 0.0323
-4.8187 11.8341 0.2651 0.2064 0.8619 -0.4632
0.9201 11.9125 4.9816 -0.2840 0.9574 -0.0520
5.2020 -10.0989 -5.7599 0.2319 -0.7814 0.5794
-0.2648 7.6001 -10.1047 0.8730 0.4744 0.1130
-0.2130 -7.5262 10.1818 -0.8680 -0.4717 -0.1553
