#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:11:43 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119750.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_7119750
loop_
_publ_author_name
'Song, Li-Cheng'
'Yang, Xi-Yue'
'Cao, Meng'
'Gao, Xiu-Yun'
'Liu, Bei-Bei'
'Zhu, Liang'
'Jiang, Feng'
_publ_section_title
;
 Dithiolato-bridged nickel-iron complexes as models for the active site of
 [NiFe]-hydrogenases.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3818
_journal_page_last               3821
_journal_paper_doi               10.1039/c7cc00149e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'C62 H58 Fe N Ni O P4 S2, B F4, C3 H6 O, 0.5(C2 H3 O)'
_chemical_formula_sum            'C66 H65.5 B F4 Fe N Ni O2.5 P4 S2'
_chemical_formula_weight         1302.06
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-15 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                91.325(2)
_cell_angle_beta                 102.625(2)
_cell_angle_gamma                114.931(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4664(18)
_cell_length_b                   15.2948(17)
_cell_length_c                   15.8846(15)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3083.6(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9924
              2theta: -15.0798
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9924
              2theta: -15.0798
scan:
    Number of images: 260
               Slice: -105.0000 - 25.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9924
              2theta: -15.0798
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.047755
_diffrn_orient_matrix_UB_12      0.062593
_diffrn_orient_matrix_UB_13      0.002451
_diffrn_orient_matrix_UB_21      -0.039252
_diffrn_orient_matrix_UB_22      0.012415
_diffrn_orient_matrix_UB_23      -0.059944
_diffrn_orient_matrix_UB_31      -0.056605
_diffrn_orient_matrix_UB_32      -0.023424
_diffrn_orient_matrix_UB_33      0.021933
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28937
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.000
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1351
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0421
_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)+(0.0334P)²+6.8238P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9430
_reflns_number_total             10653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00149e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119749--7119751.cif.
;
_cod_original_formula_sum        'C66 H65.50 B F4 Fe N Ni O2.50 P4 S2'
_cod_database_code               7119750
_shelxl_version_number           2013-2
_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   0.913
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Fe(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O3(0.5) C66(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
4.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.60284(3) 0.20907(3) 0.24403(2) 0.01686(10) Uani 1 1 d . . .
Fe1 Fe 0.79045(3) 0.36999(3) 0.17819(3) 0.01737(10) Uani 1 1 d . . .
H H 0.774(2) 0.326(2) 0.055(2) 0.021 Uiso 1 1 d R . .
S1 S 0.60979(5) 0.30755(5) 0.14185(4) 0.01690(15) Uani 1 1 d . . .
S2 S 0.74802(6) 0.21380(5) 0.21152(5) 0.02017(16) Uani 1 1 d . . .
P1 P 0.80779(6) 0.49988(5) 0.11740(5) 0.01901(16) Uani 1 1 d . . .
P2 P 0.95590(6) 0.41226(6) 0.18366(5) 0.02024(17) Uani 1 1 d . . .
P3 P 0.61191(6) 0.10987(6) 0.33863(5) 0.02049(17) Uani 1 1 d . . .
P4 P 0.44894(6) 0.19857(6) 0.24895(5) 0.01982(17) Uani 1 1 d . . .
O1 O 0.8398(2) 0.47189(19) 0.35272(15) 0.0380(6) Uani 1 1 d . . .
N1 N 0.4362(2) 0.1034(2) 0.39242(17) 0.0268(6) Uani 1 1 d . . .
C1 C 0.8156(2) 0.4271(2) 0.2856(2) 0.0242(7) Uani 1 1 d . . .
C2 C 0.7194(2) 0.4842(2) 0.0104(2) 0.0238(7) Uani 1 1 d . . .
C3 C 0.7265(3) 0.4318(2) -0.0596(2) 0.0307(7) Uani 1 1 d . . .
H3 H 0.7760 0.4052 -0.0506 0.037 Uiso 1 1 calc R . .
C4 C 0.6619(3) 0.4188(3) -0.1419(2) 0.0400(9) Uani 1 1 d . . .
H4 H 0.6678 0.3843 -0.1894 0.048 Uiso 1 1 calc R . .
C5 C 0.5885(3) 0.4563(3) -0.1546(2) 0.0399(9) Uani 1 1 d . . .
H5 H 0.5450 0.4485 -0.2112 0.048 Uiso 1 1 calc R . .
C6 C 0.5783(3) 0.5044(3) -0.0861(2) 0.0382(8) Uani 1 1 d . . .
H6 H 0.5260 0.5277 -0.0949 0.046 Uiso 1 1 calc R . .
C7 C 0.6438(3) 0.5195(2) -0.0039(2) 0.0296(7) Uani 1 1 d . . .
H7 H 0.6371 0.5542 0.0430 0.036 Uiso 1 1 calc R . .
C8 C 0.8011(2) 0.5978(2) 0.1806(2) 0.0233(7) Uani 1 1 d . . .
C9 C 0.7166(3) 0.5751(2) 0.2181(2) 0.0305(7) Uani 1 1 d . . .
H9 H 0.6606 0.5113 0.2057 0.037 Uiso 1 1 calc R . .
C10 C 0.7133(3) 0.6450(3) 0.2735(2) 0.0377(9) Uani 1 1 d . . .
H10 H 0.6549 0.6291 0.2981 0.045 Uiso 1 1 calc R . .
C11 C 0.7948(3) 0.7368(3) 0.2926(2) 0.0409(9) Uani 1 1 d . . .
H11 H 0.7934 0.7841 0.3314 0.049 Uiso 1 1 calc R . .
C12 C 0.8779(3) 0.7604(3) 0.2559(3) 0.0420(9) Uani 1 1 d . . .
H12 H 0.9333 0.8245 0.2688 0.050 Uiso 1 1 calc R . .
C13 C 0.8828(3) 0.6917(2) 0.1995(2) 0.0320(8) Uani 1 1 d . . .
H13 H 0.9410 0.7088 0.1744 0.038 Uiso 1 1 calc R . .
C14 C 0.9373(2) 0.5566(2) 0.0968(2) 0.0269(7) Uani 1 1 d . . .
H14 H 0.9568 0.6103 0.0647 0.032 Uiso 1 1 calc R . .
C15 C 1.0034(2) 0.5197(2) 0.1285(2) 0.0285(7) Uani 1 1 d . . .
H15 H 1.0737 0.5483 0.1227 0.034 Uiso 1 1 calc R . .
C16 C 1.0505(2) 0.4455(2) 0.2899(2) 0.0274(7) Uani 1 1 d . . .
C17 C 1.1405(3) 0.5328(3) 0.3134(3) 0.0431(9) Uani 1 1 d . . .
H17 H 1.1549 0.5799 0.2742 0.052 Uiso 1 1 calc R . .
C18 C 1.2104(3) 0.5513(4) 0.3954(3) 0.0584(13) Uani 1 1 d . . .
H18 H 1.2727 0.6107 0.4113 0.070 Uiso 1 1 calc R . .
C19 C 1.1895(4) 0.4847(4) 0.4525(3) 0.0616(14) Uani 1 1 d . . .
H19 H 1.2370 0.4982 0.5082 0.074 Uiso 1 1 calc R . .
C20 C 1.1002(3) 0.3984(4) 0.4300(3) 0.0594(13) Uani 1 1 d . . .
H20 H 1.0861 0.3523 0.4701 0.071 Uiso 1 1 calc R . .
C21 C 1.0300(3) 0.3781(3) 0.3484(2) 0.0443(10) Uani 1 1 d . . .
H21 H 0.9683 0.3181 0.3330 0.053 Uiso 1 1 calc R . .
C22 C 0.9971(2) 0.3350(2) 0.1255(2) 0.0231(6) Uani 1 1 d . . .
C23 C 1.1007(3) 0.3472(3) 0.1497(2) 0.0348(8) Uani 1 1 d . . .
H23 H 1.1487 0.3922 0.1990 0.042 Uiso 1 1 calc R . .
C24 C 1.1347(3) 0.2943(3) 0.1025(2) 0.0398(9) Uani 1 1 d . . .
H24 H 1.2059 0.3042 0.1190 0.048 Uiso 1 1 calc R . .
C25 C 1.0653(3) 0.2273(3) 0.0314(2) 0.0353(8) Uani 1 1 d . . .
H25 H 1.0877 0.1891 0.0007 0.042 Uiso 1 1 calc R . .
C26 C 0.9638(3) 0.2167(2) 0.0059(2) 0.0281(7) Uani 1 1 d . . .
H26 H 0.9159 0.1712 -0.0432 0.034 Uiso 1 1 calc R . .
C27 C 0.9308(2) 0.2719(2) 0.0513(2) 0.0243(7) Uani 1 1 d . . .
H27 H 0.8615 0.2663 0.0310 0.029 Uiso 1 1 calc R . .
C28 C 0.5678(3) 0.2206(2) 0.04393(19) 0.0241(7) Uani 1 1 d . . .
H28A H 0.4937 0.2048 0.0147 0.029 Uiso 1 1 calc R . .
H28B H 0.6113 0.2520 0.0034 0.029 Uiso 1 1 calc R . .
C29 C 0.5760(3) 0.1262(2) 0.0614(2) 0.0272(7) Uani 1 1 d . . .
H29A H 0.5258 0.0918 0.0963 0.033 Uiso 1 1 calc R . .
H29B H 0.5522 0.0849 0.0048 0.033 Uiso 1 1 calc R . .
C30 C 0.6830(3) 0.1334(2) 0.1076(2) 0.0250(7) Uani 1 1 d . . .
H30A H 0.7301 0.1563 0.0680 0.030 Uiso 1 1 calc R . .
H30B H 0.6747 0.0673 0.1183 0.030 Uiso 1 1 calc R . .
C31 C 0.7249(3) 0.1589(2) 0.4321(2) 0.0268(7) Uani 1 1 d . . .
C32 C 0.7922(3) 0.2572(3) 0.4462(2) 0.0320(8) Uani 1 1 d . . .
H32 H 0.7829 0.2978 0.4040 0.038 Uiso 1 1 calc R . .
C33 C 0.8733(3) 0.2971(3) 0.5218(3) 0.0465(10) Uani 1 1 d . . .
H33 H 0.9201 0.3644 0.5309 0.056 Uiso 1 1 calc R . .
C34 C 0.8851(4) 0.2376(4) 0.5835(3) 0.0571(12) Uani 1 1 d . . .
H34 H 0.9391 0.2646 0.6359 0.069 Uiso 1 1 calc R . .
C35 C 0.8187(4) 0.1391(4) 0.5693(3) 0.0560(12) Uani 1 1 d . . .
H35 H 0.8280 0.0987 0.6117 0.067 Uiso 1 1 calc R . .
C36 C 0.7393(3) 0.0992(3) 0.4942(2) 0.0400(9) Uani 1 1 d . . .
H36 H 0.6944 0.0314 0.4844 0.048 Uiso 1 1 calc R . .
C37 C 0.6145(3) 0.0051(2) 0.28470(19) 0.0230(7) Uani 1 1 d . . .
C38 C 0.7066(3) -0.0064(2) 0.2944(2) 0.0293(7) Uani 1 1 d . . .
H38 H 0.7705 0.0394 0.3327 0.035 Uiso 1 1 calc R . .
C39 C 0.7041(3) -0.0857(3) 0.2472(3) 0.0401(9) Uani 1 1 d . . .
H39 H 0.7668 -0.0937 0.2534 0.048 Uiso 1 1 calc R . .
C40 C 0.6121(3) -0.1526(3) 0.1918(2) 0.0407(9) Uani 1 1 d . . .
H40 H 0.6114 -0.2067 0.1606 0.049 Uiso 1 1 calc R . .
C41 C 0.5210(3) -0.1413(3) 0.1814(2) 0.0375(9) Uani 1 1 d . . .
H41 H 0.4574 -0.1876 0.1432 0.045 Uiso 1 1 calc R . .
C42 C 0.5220(3) -0.0621(2) 0.2268(2) 0.0289(7) Uani 1 1 d . . .
H42 H 0.4594 -0.0535 0.2184 0.035 Uiso 1 1 calc R . .
C43 C 0.4980(3) 0.0507(2) 0.3886(2) 0.0260(7) Uani 1 1 d . . .
H43A H 0.4508 -0.0142 0.3550 0.031 Uiso 1 1 calc R . .
H43B H 0.5253 0.0405 0.4485 0.031 Uiso 1 1 calc R . .
C44 C 0.3716(3) 0.1027(2) 0.3087(2) 0.0280(7) Uani 1 1 d . . .
H44A H 0.3113 0.1137 0.3171 0.034 Uiso 1 1 calc R . .
H44B H 0.3433 0.0383 0.2739 0.034 Uiso 1 1 calc R . .
C45 C 0.4479(3) 0.1600(2) 0.4679(2) 0.0268(7) Uani 1 1 d . . .
C46 C 0.5323(3) 0.1827(2) 0.5403(2) 0.0310(7) Uani 1 1 d . . .
H46 H 0.5864 0.1640 0.5372 0.037 Uiso 1 1 calc R . .
C47 C 0.5381(3) 0.2325(3) 0.6172(2) 0.0407(9) Uani 1 1 d . . .
H47 H 0.5951 0.2457 0.6665 0.049 Uiso 1 1 calc R . .
C48 C 0.4625(4) 0.2630(3) 0.6229(3) 0.0474(10) Uani 1 1 d . . .
H48 H 0.4673 0.2976 0.6754 0.057 Uiso 1 1 calc R . .
C49 C 0.3801(4) 0.2426(3) 0.5516(3) 0.0471(10) Uani 1 1 d . . .
H49 H 0.3280 0.2640 0.5549 0.057 Uiso 1 1 calc R . .
C50 C 0.3710(3) 0.1913(3) 0.4745(2) 0.0381(9) Uani 1 1 d . . .
H50 H 0.3128 0.1775 0.4261 0.046 Uiso 1 1 calc R . .
C51 C 0.3619(2) 0.1669(2) 0.1394(2) 0.0232(6) Uani 1 1 d . . .
C52 C 0.3158(3) 0.0710(2) 0.0992(2) 0.0312(8) Uani 1 1 d . . .
H52 H 0.3245 0.0218 0.1306 0.037 Uiso 1 1 calc R . .
C53 C 0.2569(3) 0.0477(3) 0.0130(2) 0.0393(9) Uani 1 1 d . . .
H53 H 0.2245 -0.0178 -0.0140 0.047 Uiso 1 1 calc R . .
C54 C 0.2456(3) 0.1194(3) -0.0331(2) 0.0411(9) Uani 1 1 d . . .
H54 H 0.2060 0.1033 -0.0921 0.049 Uiso 1 1 calc R . .
C55 C 0.2914(3) 0.2145(3) 0.0059(2) 0.0368(8) Uani 1 1 d . . .
H55 H 0.2834 0.2635 -0.0263 0.044 Uiso 1 1 calc R . .
C56 C 0.3493(2) 0.2387(3) 0.0924(2) 0.0280(7) Uani 1 1 d . . .
H56 H 0.3802 0.3040 0.1193 0.034 Uiso 1 1 calc R . .
C57 C 0.4481(2) 0.3073(2) 0.29664(19) 0.0214(6) Uani 1 1 d . . .
C58 C 0.3528(3) 0.3116(2) 0.2940(2) 0.0288(7) Uani 1 1 d . . .
H58 H 0.2884 0.2595 0.2628 0.035 Uiso 1 1 calc R . .
C59 C 0.3516(3) 0.3908(3) 0.3364(2) 0.0346(8) Uani 1 1 d . . .
H59 H 0.2865 0.3932 0.3339 0.041 Uiso 1 1 calc R . .
C60 C 0.4450(3) 0.4666(3) 0.3824(2) 0.0358(8) Uani 1 1 d . . .
H60 H 0.4440 0.5209 0.4119 0.043 Uiso 1 1 calc R . .
C61 C 0.5393(3) 0.4633(3) 0.3856(2) 0.0370(8) Uani 1 1 d . . .
H61 H 0.6033 0.5154 0.4173 0.044 Uiso 1 1 calc R . .
C62 C 0.5417(3) 0.3840(2) 0.3426(2) 0.0279(7) Uani 1 1 d . . .
H62 H 0.6071 0.3824 0.3448 0.034 Uiso 1 1 calc R . .
B1 B 0.2289(3) 0.8054(3) 0.1999(3) 0.0344(9) Uani 1 1 d . . .
F1 F 0.26570(19) 0.8507(2) 0.13080(19) 0.0705(8) Uani 1 1 d . . .
F2 F 0.1304(2) 0.7967(3) 0.19835(19) 0.0823(10) Uani 1 1 d . . .
F3 F 0.2270(3) 0.71616(19) 0.1940(2) 0.0929(11) Uani 1 1 d . . .
F4 F 0.2980(2) 0.8576(2) 0.27667(18) 0.0769(9) Uani 1 1 d . . .
C65 C 0.0592(4) 0.0080(4) 0.1620(4) 0.0738(15) Uani 1 1 d . U .
H65A H 0.0839 0.0469 0.1163 0.111 Uiso 1 1 calc GR . .
H65B H -0.0125 -0.0428 0.1378 0.111 Uiso 1 1 calc GR . .
H65C H 0.1060 -0.0220 0.1843 0.111 Uiso 1 1 calc GR . .
C63 C -0.0243(4) 0.1048(4) 0.2218(3) 0.0629(13) Uani 1 1 d . U .
H63A H -0.0087 0.1516 0.2721 0.094 Uiso 1 1 calc GR . .
H63B H -0.0924 0.0490 0.2172 0.094 Uiso 1 1 calc GR . .
H63C H -0.0270 0.1360 0.1687 0.094 Uiso 1 1 calc GR . .
C64 C 0.0593(4) 0.0710(4) 0.2330(3) 0.0612(12) Uani 1 1 d . U .
O2 O 0.1330(4) 0.1055(5) 0.2962(3) 0.138(2) Uani 1 1 d . U .
O3 O -0.0619(6) -0.0273(5) 0.3852(5) 0.076(2) Uani 0.5 1 d . . P
C66 C -0.0135(10) 0.0176(10) 0.4565(8) 0.089(4) Uani 0.5 1 d . U P
C67 C 0.0314(10) 0.1226(11) 0.4706(8) 0.116(5) Uani 0.5 1 d . U P
H67A H 0.0305 0.1439 0.5290 0.174 Uiso 0.5 1 calc GR . P
H67B H -0.0102 0.1451 0.4271 0.174 Uiso 0.5 1 calc GR . P
H67C H 0.1041 0.1501 0.4652 0.174 Uiso 0.5 1 calc GR . P
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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_3
S1 Ni1 S2 83.12(3) .
P3 Ni1 S1 172.63(3) .
P3 Ni1 S2 89.61(3) .
P4 Ni1 S1 89.67(3) .
P4 Ni1 S2 169.09(3) .
P4 Ni1 P3 97.35(3) .
S1 Fe1 H 85.4(9) .
S1 Fe1 S2 80.17(3) .
S2 Fe1 H 90.4(9) .
P1 Fe1 H 78.0(9) .
P1 Fe1 S1 92.53(3) .
P1 Fe1 S2 166.80(3) .
P1 Fe1 P2 87.11(3) .
P2 Fe1 H 81.7(9) .
P2 Fe1 S1 166.96(3) .
P2 Fe1 S2 97.52(3) .
C1 Fe1 H 171.6(9) .
C1 Fe1 S1 98.26(10) .
C1 Fe1 S2 97.57(10) .
C1 Fe1 P1 94.34(10) .
C1 Fe1 P2 94.76(10) .
Ni1 S1 Fe1 89.94(3) .
C28 S1 Ni1 100.20(10) .
C28 S1 Fe1 104.13(11) .
Ni1 S2 Fe1 89.38(3) .
C30 S2 Ni1 97.59(10) .
C30 S2 Fe1 106.25(10) .
C2 P1 Fe1 117.52(10) .
C2 P1 C8 104.39(14) .
C8 P1 Fe1 117.15(10) .
C14 P1 Fe1 109.23(11) .
C14 P1 C2 103.14(15) .
C14 P1 C8 103.71(15) .
C15 P2 Fe1 108.21(11) .
C15 P2 C16 104.67(16) .
C15 P2 C22 99.07(15) .
C16 P2 Fe1 118.94(11) .
C16 P2 C22 101.61(14) .
C22 P2 Fe1 121.53(10) .
C31 P3 Ni1 116.34(11) .
C31 P3 C37 106.83(15) .
C31 P3 C43 103.33(15) .
C37 P3 Ni1 109.13(10) .
C37 P3 C43 101.74(14) .
C43 P3 Ni1 118.04(10) .
C44 P4 Ni1 116.93(11) .
C51 P4 Ni1 110.15(10) .
C51 P4 C44 102.83(15) .
C57 P4 Ni1 116.13(10) .
C57 P4 C44 102.88(14) .
C57 P4 C51 106.62(14) .
C43 N1 C44 113.6(3) .
C45 N1 C43 123.0(3) .
C45 N1 C44 122.9(3) .
O1 C1 Fe1 173.1(3) .
C3 C2 P1 118.3(2) .
C7 C2 P1 123.0(2) .
C7 C2 C3 118.6(3) .
C2 C3 H3 119.8 .
C4 C3 C2 120.4(3) .
C4 C3 H3 119.8 .
C3 C4 H4 120.2 .
C3 C4 C5 119.7(3) .
C5 C4 H4 120.2 .
C4 C5 H5 119.8 .
C6 C5 C4 120.3(3) .
C6 C5 H5 119.8 .
C5 C6 H6 119.8 .
C5 C6 C7 120.5(3) .
C7 C6 H6 119.8 .
C2 C7 H7 119.8 .
C6 C7 C2 120.4(3) .
C6 C7 H7 119.8 .
C9 C8 P1 118.7(2) .
C9 C8 C13 119.0(3) .
C13 C8 P1 122.0(3) .
C8 C9 H9 119.7 .
C10 C9 C8 120.7(3) .
C10 C9 H9 119.7 .
C9 C10 H10 120.1 .
C11 C10 C9 119.8(4) .
C11 C10 H10 120.1 .
C10 C11 H11 119.9 .
C12 C11 C10 120.2(3) .
C12 C11 H11 119.9 .
C11 C12 H12 119.5 .
C11 C12 C13 121.1(3) .
C13 C12 H12 119.5 .
C8 C13 C12 119.1(3) .
C8 C13 H13 120.4 .
C12 C13 H13 120.4 .
P1 C14 H14 121.6 .
C15 C14 P1 116.9(2) .
C15 C14 H14 121.6 .
P2 C15 H15 120.9 .
C14 C15 P2 118.1(2) .
C14 C15 H15 120.9 .
C17 C16 P2 123.4(3) .
C17 C16 C21 119.4(3) .
C21 C16 P2 117.2(3) .
C16 C17 H17 120.2 .
C16 C17 C18 119.7(4) .
C18 C17 H17 120.2 .
C17 C18 H18 119.7 .
C19 C18 C17 120.5(4) .
C19 C18 H18 119.7 .
C18 C19 H19 119.9 .
C18 C19 C20 120.2(4) .
C20 C19 H19 119.9 .
C19 C20 H20 119.8 .
C19 C20 C21 120.3(5) .
C21 C20 H20 119.8 .
C16 C21 C20 119.9(4) .
C16 C21 H21 120.0 .
C20 C21 H21 120.0 .
C23 C22 P2 120.1(2) .
C27 C22 P2 121.5(2) .
C27 C22 C23 118.0(3) .
C22 C23 H23 119.7 .
C24 C23 C22 120.6(3) .
C24 C23 H23 119.7 .
C23 C24 H24 119.8 .
C25 C24 C23 120.3(3) .
C25 C24 H24 119.8 .
C24 C25 H25 120.3 .
C26 C25 C24 119.4(3) .
C26 C25 H25 120.3 .
C25 C26 H26 119.9 .
C25 C26 C27 120.3(3) .
C27 C26 H26 119.9 .
C22 C27 C26 121.2(3) .
C22 C27 H27 119.4 .
C26 C27 H27 119.4 .
S1 C28 H28A 108.7 .
S1 C28 H28B 108.7 .
H28A C28 H28B 107.6 .
C29 C28 S1 114.2(2) .
C29 C28 H28A 108.7 .
C29 C28 H28B 108.7 .
C28 C29 H29A 107.9 .
C28 C29 H29B 107.9 .
H29A C29 H29B 107.2 .
C30 C29 C28 117.7(3) .
C30 C29 H29A 107.9 .
C30 C29 H29B 107.9 .
S2 C30 H30A 108.3 .
S2 C30 H30B 108.3 .
C29 C30 S2 116.1(2) .
C29 C30 H30A 108.3 .
C29 C30 H30B 108.3 .
H30A C30 H30B 107.4 .
C32 C31 P3 120.1(3) .
C32 C31 C36 119.6(3) .
C36 C31 P3 120.1(3) .
C31 C32 H32 119.7 .
C31 C32 C33 120.5(4) .
C33 C32 H32 119.7 .
C32 C33 H33 120.3 .
C34 C33 C32 119.3(4) .
C34 C33 H33 120.3 .
C33 C34 H34 119.8 .
C35 C34 C33 120.4(4) .
C35 C34 H34 119.8 .
C34 C35 H35 119.8 .
C36 C35 C34 120.4(4) .
C36 C35 H35 119.8 .
C31 C36 H36 120.1 .
C35 C36 C31 119.8(4) .
C35 C36 H36 120.1 .
C38 C37 P3 122.3(3) .
C38 C37 C42 119.4(3) .
C42 C37 P3 118.1(2) .
C37 C38 H38 120.4 .
C37 C38 C39 119.2(3) .
C39 C38 H38 120.4 .
C38 C39 H39 119.6 .
C40 C39 C38 120.9(3) .
C40 C39 H39 119.6 .
C39 C40 H40 119.9 .
C39 C40 C41 120.1(3) .
C41 C40 H40 119.9 .
C40 C41 H41 120.0 .
C40 C41 C42 119.9(4) .
C42 C41 H41 120.0 .
C37 C42 H42 119.8 .
C41 C42 C37 120.3(3) .
C41 C42 H42 119.8 .
P3 C43 H43A 108.3 .
P3 C43 H43B 108.3 .
N1 C43 P3 115.7(2) .
N1 C43 H43A 108.3 .
N1 C43 H43B 108.3 .
H43A C43 H43B 107.4 .
P4 C44 H44A 109.4 .
P4 C44 H44B 109.4 .
N1 C44 P4 111.0(2) .
N1 C44 H44A 109.4 .
N1 C44 H44B 109.4 .
H44A C44 H44B 108.0 .
N1 C45 C50 120.5(3) .
C46 C45 N1 121.6(3) .
C46 C45 C50 117.9(3) .
C45 C46 H46 119.7 .
C47 C46 C45 120.7(3) .
C47 C46 H46 119.7 .
C46 C47 H47 119.5 .
C48 C47 C46 120.9(4) .
C48 C47 H47 119.5 .
C47 C48 H48 120.6 .
C49 C48 C47 118.9(3) .
C49 C48 H48 120.6 .
C48 C49 H49 119.2 .
C48 C49 C50 121.5(4) .
C50 C49 H49 119.2 .
C45 C50 H50 120.0 .
C49 C50 C45 120.1(4) .
C49 C50 H50 120.0 .
C52 C51 P4 119.4(3) .
C56 C51 P4 120.8(2) .
C56 C51 C52 119.5(3) .
C51 C52 H52 120.0 .
C53 C52 C51 119.9(3) .
C53 C52 H52 120.0 .
C52 C53 H53 120.0 .
C54 C53 C52 120.1(3) .
C54 C53 H53 120.0 .
C53 C54 H54 119.8 .
C55 C54 C53 120.4(3) .
C55 C54 H54 119.8 .
C54 C55 H55 120.0 .
C54 C55 C56 120.1(4) .
C56 C55 H55 120.0 .
C51 C56 H56 120.0 .
C55 C56 C51 120.0(3) .
C55 C56 H56 120.0 .
C58 C57 P4 120.5(2) .
C62 C57 P4 120.3(2) .
C62 C57 C58 119.0(3) .
C57 C58 H58 119.7 .
C59 C58 C57 120.6(3) .
C59 C58 H58 119.7 .
C58 C59 H59 119.9 .
C58 C59 C60 120.1(3) .
C60 C59 H59 119.9 .
C59 C60 H60 120.1 .
C61 C60 C59 119.9(3) .
C61 C60 H60 120.1 .
C60 C61 H61 119.7 .
C60 C61 C62 120.6(3) .
C62 C61 H61 119.7 .
C57 C62 C61 119.9(3) .
C57 C62 H62 120.1 .
C61 C62 H62 120.1 .
F2 B1 F1 112.1(3) .
F3 B1 F1 107.7(4) .
F3 B1 F2 109.8(4) .
F3 B1 F4 108.2(4) .
F4 B1 F1 109.1(3) .
F4 B1 F2 109.8(4) .
H65A C65 H65B 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C64 C65 H65A 109.5 .
C64 C65 H65B 109.5 .
C64 C65 H65C 109.5 .
H63A C63 H63B 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C64 C63 H63A 109.5 .
C64 C63 H63B 109.5 .
C64 C63 H63C 109.5 .
C65 C64 C63 119.6(4) .
O2 C64 C65 120.9(5) .
O2 C64 C63 118.8(5) .
O3 C66 C66 130.6(16) 2_556
O3 C66 C67 121.3(12) .
C67 C66 C66 108.1(13) 2_556
C66 C67 H67A 109.5 .
C66 C67 H67B 109.5 .
C66 C67 H67C 109.5 .
H67A C67 H67B 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.2294(8) .
Ni1 S2 2.2428(8) .
Ni1 P3 2.1827(8) .
Ni1 P4 2.1827(9) .
Fe1 H 1.98(3) .
Fe1 S1 2.2992(8) .
Fe1 S2 2.3083(8) .
Fe1 P1 2.1718(9) .
Fe1 P2 2.1809(9) .
Fe1 C1 1.789(3) .
S1 C28 1.835(3) .
S2 C30 1.837(3) .
P1 C2 1.831(3) .
P1 C8 1.831(3) .
P1 C14 1.812(3) .
P2 C15 1.821(3) .
P2 C16 1.828(3) .
P2 C22 1.840(3) .
P3 C31 1.814(3) .
P3 C37 1.819(3) .
P3 C43 1.874(3) .
P4 C44 1.857(3) .
P4 C51 1.826(3) .
P4 C57 1.817(3) .
O1 C1 1.153(4) .
N1 C43 1.442(4) .
N1 C44 1.446(4) .
N1 C45 1.398(4) .
C2 C3 1.404(5) .
C2 C7 1.391(5) .
C3 H3 0.9500 .
C3 C4 1.385(5) .
C4 H4 0.9500 .
C4 C5 1.387(6) .
C5 H5 0.9500 .
C5 C6 1.370(5) .
C6 H6 0.9500 .
C6 C7 1.384(5) .
C7 H7 0.9500 .
C8 C9 1.393(5) .
C8 C13 1.394(4) .
C9 H9 0.9500 .
C9 C10 1.391(5) .
C10 H10 0.9500 .
C10 C11 1.372(5) .
C11 H11 0.9500 .
C11 C12 1.366(6) .
C12 H12 0.9500 .
C12 C13 1.400(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.320(5) .
C15 H15 0.9500 .
C16 C17 1.384(5) .
C16 C21 1.387(5) .
C17 H17 0.9500 .
C17 C18 1.402(6) .
C18 H18 0.9500 .
C18 C19 1.361(7) .
C19 H19 0.9500 .
C19 C20 1.370(7) .
C20 H20 0.9500 .
C20 C21 1.395(5) .
C21 H21 0.9500 .
C22 C23 1.393(4) .
C22 C27 1.384(4) .
C23 H23 0.9500 .
C23 C24 1.388(5) .
C24 H24 0.9500 .
C24 C25 1.385(5) .
C25 H25 0.9500 .
C25 C26 1.372(5) .
C26 H26 0.9500 .
C26 C27 1.387(4) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.524(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.517(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.382(5) .
C31 C36 1.401(5) .
C32 H32 0.9500 .
C32 C33 1.392(5) .
C33 H33 0.9500 .
C33 C34 1.385(6) .
C34 H34 0.9500 .
C34 C35 1.383(7) .
C35 H35 0.9500 .
C35 C36 1.376(6) .
C36 H36 0.9500 .
C37 C38 1.392(4) .
C37 C42 1.397(5) .
C38 H38 0.9500 .
C38 C39 1.395(5) .
C39 H39 0.9500 .
C39 C40 1.375(6) .
C40 H40 0.9500 .
C40 C41 1.376(6) .
C41 H41 0.9500 .
C41 C42 1.388(5) .
C42 H42 0.9500 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.395(5) .
C45 C50 1.405(5) .
C46 H46 0.9500 .
C46 C47 1.392(5) .
C47 H47 0.9500 .
C47 C48 1.376(6) .
C48 H48 0.9500 .
C48 C49 1.373(6) .
C49 H49 0.9500 .
C49 C50 1.390(5) .
C50 H50 0.9500 .
C51 C52 1.396(4) .
C51 C56 1.394(5) .
C52 H52 0.9500 .
C52 C53 1.392(5) .
C53 H53 0.9500 .
C53 C54 1.380(6) .
C54 H54 0.9500 .
C54 C55 1.380(5) .
C55 H55 0.9500 .
C55 C56 1.392(5) .
C56 H56 0.9500 .
C57 C58 1.400(4) .
C57 C62 1.390(4) .
C58 H58 0.9500 .
C58 C59 1.381(5) .
C59 H59 0.9500 .
C59 C60 1.383(5) .
C60 H60 0.9500 .
C60 C61 1.377(5) .
C61 H61 0.9500 .
C61 C62 1.394(5) .
C62 H62 0.9500 .
B1 F1 1.396(5) .
B1 F2 1.370(5) .
B1 F3 1.354(5) .
B1 F4 1.368(5) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C65 C64 1.465(7) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C63 C64 1.482(7) .
C64 O2 1.208(6) .
O3 C66 1.208(12) .
C66 C66 1.52(2) 2_556
C66 C67 1.447(19) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
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
Ni1 S1 C28 C29 -18.0(2)
Ni1 S2 C30 C29 24.0(2)
Ni1 P3 C31 C32 8.2(3)
Ni1 P3 C31 C36 -177.4(2)
Ni1 P3 C37 C38 103.6(2)
Ni1 P3 C37 C42 -71.6(2)
Ni1 P3 C43 N1 -26.5(3)
Ni1 P4 C44 N1 47.3(2)
Ni1 P4 C51 C52 76.9(3)
Ni1 P4 C51 C56 -96.8(2)
Ni1 P4 C57 C58 172.8(2)
Ni1 P4 C57 C62 -12.7(3)
Fe1 S1 C28 C29 74.6(2)
Fe1 S2 C30 C29 -67.6(2)
Fe1 P1 C2 C3 -63.9(3)
Fe1 P1 C2 C7 114.2(3)
Fe1 P1 C8 C9 -50.6(3)
Fe1 P1 C8 C13 122.8(2)
Fe1 P1 C14 C15 -7.0(3)
Fe1 P2 C15 C14 1.6(3)
Fe1 P2 C16 C17 -125.4(3)
Fe1 P2 C16 C21 55.5(3)
Fe1 P2 C22 C23 -160.7(2)
Fe1 P2 C22 C27 26.9(3)
S1 C28 C29 C30 -57.3(3)
P1 C2 C3 C4 -179.5(3)
P1 C2 C7 C6 -179.2(3)
P1 C8 C9 C10 173.7(3)
P1 C8 C13 C12 -173.1(3)
P1 C14 C15 P2 3.5(4)
P2 C16 C17 C18 -178.2(3)
P2 C16 C21 C20 178.9(3)
P2 C22 C23 C24 -175.4(3)
P2 C22 C27 C26 177.5(2)
P3 C31 C32 C33 174.0(3)
P3 C31 C36 C35 -173.1(3)
P3 C37 C38 C39 -176.3(2)
P3 C37 C42 C41 177.5(2)
P4 C51 C52 C53 -174.3(2)
P4 C51 C56 C55 173.4(2)
P4 C57 C58 C59 174.6(3)
P4 C57 C62 C61 -174.2(3)
N1 C45 C46 C47 -174.9(3)
N1 C45 C50 C49 176.2(3)
C2 P1 C8 C9 81.2(3)
C2 P1 C8 C13 -105.3(3)
C2 P1 C14 C15 -132.8(3)
C2 C3 C4 C5 -1.1(5)
C3 C2 C7 C6 -1.1(5)
C3 C4 C5 C6 -1.2(6)
C4 C5 C6 C7 2.5(6)
C5 C6 C7 C2 -1.3(5)
C7 C2 C3 C4 2.3(5)
C8 P1 C2 C3 164.4(2)
C8 P1 C2 C7 -17.5(3)
C8 P1 C14 C15 118.6(3)
C8 C9 C10 C11 -0.9(5)
C9 C8 C13 C12 0.3(5)
C9 C10 C11 C12 1.4(6)
C10 C11 C12 C13 -1.0(6)
C11 C12 C13 C8 0.1(5)
C13 C8 C9 C10 0.1(5)
C14 P1 C2 C3 56.2(3)
C14 P1 C2 C7 -125.6(3)
C14 P1 C8 C9 -171.0(3)
C14 P1 C8 C13 2.4(3)
C15 P2 C16 C17 -4.5(3)
C15 P2 C16 C21 176.4(3)
C15 P2 C22 C23 81.3(3)
C15 P2 C22 C27 -91.1(3)
C16 P2 C15 C14 -126.2(3)
C16 P2 C22 C23 -25.8(3)
C16 P2 C22 C27 161.8(3)
C16 C17 C18 C19 -1.0(6)
C17 C16 C21 C20 -0.3(6)
C17 C18 C19 C20 0.6(7)
C18 C19 C20 C21 0.0(7)
C19 C20 C21 C16 -0.1(6)
C21 C16 C17 C18 0.9(5)
C22 P2 C15 C14 129.2(3)
C22 P2 C16 C17 98.2(3)
C22 P2 C16 C21 -80.9(3)
C22 C23 C24 C25 -1.1(6)
C23 C22 C27 C26 4.9(5)
C23 C24 C25 C26 2.8(6)
C24 C25 C26 C27 -0.6(5)
C25 C26 C27 C22 -3.4(5)
C27 C22 C23 C24 -2.7(5)
C28 C29 C30 S2 53.7(3)
C31 P3 C37 C38 -22.9(3)
C31 P3 C37 C42 161.8(2)
C31 P3 C43 N1 103.5(3)
C31 C32 C33 C34 -1.0(5)
C32 C31 C36 C35 1.3(5)
C32 C33 C34 C35 1.7(6)
C33 C34 C35 C36 -0.8(7)
C34 C35 C36 C31 -0.7(6)
C36 C31 C32 C33 -0.4(5)
C37 P3 C31 C32 130.4(3)
C37 P3 C31 C36 -55.2(3)
C37 P3 C43 N1 -145.8(2)
C37 C38 C39 C40 -0.2(5)
C38 C37 C42 C41 2.1(5)
C38 C39 C40 C41 0.8(5)
C39 C40 C41 C42 0.1(5)
C40 C41 C42 C37 -1.6(5)
C42 C37 C38 C39 -1.2(5)
C43 P3 C31 C32 -122.8(3)
C43 P3 C31 C36 51.6(3)
C43 P3 C37 C38 -130.9(3)
C43 P3 C37 C42 53.8(3)
C43 N1 C44 P4 -83.2(3)
C43 N1 C45 C46 11.2(5)
C43 N1 C45 C50 -165.4(3)
C44 P4 C51 C52 -48.4(3)
C44 P4 C51 C56 137.9(3)
C44 P4 C57 C58 -58.2(3)
C44 P4 C57 C62 116.3(3)
C44 N1 C43 P3 72.1(3)
C44 N1 C45 C46 -160.3(3)
C44 N1 C45 C50 23.1(5)
C45 N1 C43 P3 -100.1(3)
C45 N1 C44 P4 89.1(3)
C45 C46 C47 C48 -1.9(5)
C46 C45 C50 C49 -0.5(5)
C46 C47 C48 C49 0.7(6)
C47 C48 C49 C50 0.6(6)
C48 C49 C50 C45 -0.7(6)
C50 C45 C46 C47 1.8(5)
C51 P4 C44 N1 168.1(2)
C51 P4 C57 C58 49.6(3)
C51 P4 C57 C62 -135.8(3)
C51 C52 C53 C54 1.1(5)
C52 C51 C56 C55 -0.3(5)
C52 C53 C54 C55 -0.7(5)
C53 C54 C55 C56 -0.1(5)
C54 C55 C56 C51 0.6(5)
C56 C51 C52 C53 -0.6(5)
C57 P4 C44 N1 -81.2(2)
C57 P4 C51 C52 -156.3(2)
C57 P4 C51 C56 30.1(3)
C57 C58 C59 C60 -0.4(5)
C58 C57 C62 C61 0.4(5)
C58 C59 C60 C61 0.4(5)
C59 C60 C61 C62 0.0(5)
C60 C61 C62 C57 -0.4(5)
C62 C57 C58 C59 0.0(5)
