#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:23:52 +0300 (Tue, 05 May 2020) $
#$Revision: 251638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703824.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_7703824
loop_
_publ_author_name
'Estevan, Francisco'
'Feliz, Marta'
_publ_section_title
;
 Configurational landscape of chiral iron(ii) bis(phosphane) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4528
_journal_page_last               4538
_journal_paper_doi               10.1039/c9dt04821a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C36 H56 Fe I P4, Cl O4'
_chemical_formula_sum            'C36 H56 Cl Fe I O4 P4'
_chemical_formula_weight         894.88
_chemical_name_common            delta-[FeI{(S,S)-Me-DuPhos}2](ClO4)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.23747(14)
_cell_length_b                   20.9195(3)
_cell_length_c                   33.7258(4)
_cell_measurement_reflns_used    36898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6240
_cell_measurement_theta_min      3.1710
_cell_volume                     7928.34(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   29.70   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603  -99.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega -109.00  -55.10   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603  178.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -57.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603 -178.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00  100.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103   38.0000 -150.0000 172

#__ type_ start__ end____ width___ exp.time_
  5 omega  -72.00   99.50   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103  -19.0000 -150.0000 245

#__ type_ start__ end____ width___ exp.time_
  6 omega  -70.00   15.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103  -67.0000   48.2429 122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0493685000
_diffrn_orient_matrix_UB_12      0.0022281000
_diffrn_orient_matrix_UB_13      0.0130209000
_diffrn_orient_matrix_UB_21      0.0213348000
_diffrn_orient_matrix_UB_22      -0.0298371000
_diffrn_orient_matrix_UB_23      -0.0070255000
_diffrn_orient_matrix_UB_31      0.0330383000
_diffrn_orient_matrix_UB_32      0.0159648000
_diffrn_orient_matrix_UB_33      -0.0149414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF-d8'
_exptl_crystal_size_max          0.2894
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.0625
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 6797 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         19581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0397
_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)+(0.0498P)²+11.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                17109
_reflns_number_total             19581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04821a2.cif
_cod_data_source_block           str1619
_cod_depositor_comments
'Adding full bibliography for 7703821--7703824.cif.'
_cod_database_code               7703824
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C48 D8 B F4 O P4 Fe'
_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   0.916
_shelx_estimated_absorpt_t_min   0.683
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Others
 Fixed Sof: O2(0.51) O8(0.54) O9(0.49) O10(0.46)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C5(H5), C12(H12), C11(H11), C13(H13), C19(H19),
 C21(H21), C26(H26), C24(H24), C29(H29), C30(H30), C38(H38), C34(H34), C40(H40)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C7(H7A,H7B), C10(H10A,H10B), C25(H25A,H25B),
 C39(H39A,H39B), C45(H45A,H45B), C54(H54A,H54B), C59(H59A,H59B), C58(H58A,H58B),
  C55(H55A,H55B), C66(H66A,H66B), C65(H65A,H65B), C74(H74A,H74B), C71(H71A,
 H71B), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C33(H33), C37(H37), C42(H42), C48(H48), C47(H47),
 C49(H49), C50(H50), C52(H52), C51(H51), C63(H63), C62(H62), C64(H64), C70(H70),
  C73(H73)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C43(H43A,
 H43B,H43C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C75(H75A,H75B,H75C)
;
_olex2_date_sample_data_collection 2014-02-27
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Fe1 Fe 0.69543(6) 0.83013(3) 0.09983(2) 0.01895(14) Uani 1 1 d . . . . .
I1 I 0.70453(3) 0.84188(2) 0.02340(2) 0.03144(9) Uani 1 1 d . . . . .
P1 P 0.52375(12) 0.79920(6) 0.13170(4) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.86700(12) 0.85133(7) 0.13398(4) 0.0258(3) Uani 1 1 d . . . . .
P3 P 0.60633(12) 0.92733(6) 0.10427(4) 0.0250(3) Uani 1 1 d . . . . .
P4 P 0.78169(12) 0.73235(6) 0.09510(4) 0.0227(3) Uani 1 1 d . . . . .
Fe2 Fe 0.71109(6) 1.16353(3) -0.09779(2) 0.01847(13) Uani 1 1 d . . . . .
I2 I 0.71464(4) 1.15898(2) -0.02098(2) 0.03216(9) Uani 1 1 d . . . . .
P5 P 0.85088(12) 1.21962(6) -0.13323(4) 0.0227(3) Uani 1 1 d . . . . .
P6 P 0.56068(12) 1.10876(7) -0.12800(4) 0.0240(3) Uani 1 1 d . . . . .
P7 P 0.62743(14) 1.26187(7) -0.09470(4) 0.0288(3) Uani 1 1 d . . . . .
P8 P 0.79858(12) 1.06590(6) -0.10106(4) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.7676(5) 1.2839(3) -0.15881(16) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.8705(6) 0.9785(3) -0.0459(2) 0.0401(15) Uani 1 1 d . . . . .
H2A H 0.892547 1.005780 -0.023808 0.048 Uiso 1 1 calc R . . . .
H2B H 0.862025 0.935077 -0.036157 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7526(5) 1.0016(3) -0.06441(17) 0.0293(12) Uani 1 1 d . . . . .
H3 H 0.703935 1.021273 -0.043607 0.035 Uiso 1 1 calc R . . . .
C6 C 0.9084(5) 0.7191(3) 0.05918(18) 0.0318(12) Uani 1 1 d . . . . .
H6 H 0.912942 0.755453 0.040937 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7037(5) 0.6568(3) 0.08119(17) 0.0307(11) Uani 1 1 d . . . . .
H9 H 0.671781 0.635886 0.104919 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8008(6) 0.6152(3) 0.06252(19) 0.0381(14) Uani 1 1 d . . . . .
H8A H 0.851231 0.596932 0.082934 0.046 Uiso 1 1 calc R . . . .
H8B H 0.765472 0.580627 0.047395 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8729(6) 0.6584(3) 0.03560(18) 0.0399(14) Uani 1 1 d . . . . .
H7A H 0.826039 0.670164 0.012577 0.048 Uiso 1 1 calc R . . . .
H7B H 0.943641 0.636172 0.026554 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4847(5) 0.9468(3) 0.06782(19) 0.0337(13) Uani 1 1 d . . . . .
H5 H 0.481199 0.912692 0.047962 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4327(5) 1.0629(3) -0.10484(19) 0.0355(13) Uani 1 1 d . . . . .
H12 H 0.434308 1.020220 -0.116869 0.043 Uiso 1 1 calc R . . . .
C10 C 0.9660(6) 0.9813(3) -0.0782(2) 0.0385(14) Uani 1 1 d . . . . .
H10A H 0.950004 0.949799 -0.098673 0.046 Uiso 1 1 calc R . . . .
H10B H 1.044061 0.972878 -0.067100 0.046 Uiso 1 1 calc R . . . .
C11 C 0.9607(5) 1.0491(3) -0.09557(17) 0.0264(11) Uani 1 1 d . . . . .
H11 H 0.999737 1.050222 -0.121543 0.032 Uiso 1 1 calc R . . . .
C13 C 0.9900(6) 1.2625(3) -0.11638(19) 0.0362(14) Uani 1 1 d . . . . .
H13 H 0.985769 1.305663 -0.127624 0.043 Uiso 1 1 calc R . . . .
C17 C 0.8689(6) 0.6605(3) 0.16150(18) 0.0375(13) Uani 1 1 d . . . . .
H17 H 0.834448 0.623873 0.150926 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4091(5) 0.8639(3) 0.19624(19) 0.0353(13) Uani 1 1 d . . . . .
H15 H 0.373703 0.825253 0.202976 0.042 Uiso 1 1 calc R . . . .
C16 C 0.8523(5) 0.7202(3) 0.14306(16) 0.0282(11) Uani 1 1 d . . . . .
C14 C 0.4824(5) 0.8679(3) 0.16302(17) 0.0278(11) Uani 1 1 d . . . . .
C19 C 0.3758(5) 0.7744(3) 0.10942(17) 0.0304(12) Uani 1 1 d . . . . .
H19 H 0.315787 0.800701 0.122829 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5908(6) 0.7355(3) 0.20470(17) 0.0351(13) Uani 1 1 d . . . . .
H22A H 0.666089 0.756582 0.201618 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.602808 0.694411 0.216748 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.539900 0.760901 0.221255 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.3557(5) 0.7851(3) 0.06535(18) 0.0349(13) Uani 1 1 d . . . . .
H20A H 0.341344 0.829670 0.060522 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.288101 0.760665 0.056793 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.424942 0.771717 0.050902 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.5329(5) 0.7268(3) 0.16415(16) 0.0266(11) Uani 1 1 d . . . . .
H21 H 0.582855 0.696096 0.149857 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5883(10) 1.3420(4) -0.0336(2) 0.071(3) Uani 1 1 d . . . . .
H25A H 0.573466 1.311628 -0.012410 0.085 Uiso 1 1 calc R . . . .
H25B H 0.604829 1.383331 -0.021772 0.085 Uiso 1 1 calc R . . . .
C26 C 0.4701(7) 1.2809(3) -0.0819(2) 0.0475(18) Uani 1 1 d . . . . .
H26 H 0.423895 1.286155 -0.106312 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6567(6) 1.2992(3) -0.14269(17) 0.0319(12) Uani 1 1 d . . . . .
C24 C 0.6940(8) 1.3203(3) -0.0582(2) 0.0469(17) Uani 1 1 d . . . . .
H24 H 0.751314 1.298118 -0.041174 0.056 Uiso 1 1 calc R . . . .
C29 C 1.0172(5) 0.8793(3) 0.1152(2) 0.0386(15) Uani 1 1 d . . . . .
H29 H 1.075217 0.847823 0.124653 0.046 Uiso 1 1 calc R . . . .
C32 C 0.9031(5) 0.7755(3) 0.15941(17) 0.0300(12) Uani 1 1 d . . . . .
C27 C 1.0188(5) 1.0974(3) -0.0677(2) 0.0362(14) Uani 1 1 d . . . . .
H27A H 1.010400 1.139640 -0.078476 0.054 Uiso 1 1 calc GR . . . .
H27B H 1.101736 1.087447 -0.064824 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.980761 1.095521 -0.042224 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.8589(5) 0.9140(3) 0.17236(18) 0.0340(13) Uani 1 1 d . . . . .
H30 H 0.813812 0.949255 0.160464 0.041 Uiso 1 1 calc R . . . .
C31 C 0.7924(6) 0.8964(3) 0.21062(18) 0.0409(14) Uani 1 1 d . . . . .
H31A H 0.714714 0.880420 0.204083 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.784717 0.933621 0.227053 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.836103 0.864062 0.224620 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.9764(6) 0.7700(4) 0.1928(2) 0.0448(16) Uani 1 1 d . . . . .
H33 H 1.013591 0.805890 0.203254 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6832(6) 0.9463(3) -0.08246(19) 0.0386(15) Uani 1 1 d . . . . .
H28A H 0.614340 0.962528 -0.095945 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.658714 0.917543 -0.061835 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.732937 0.923916 -0.100994 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.7521(5) 1.0327(2) -0.14874(16) 0.0225(10) Uani 1 1 d . . . . .
C38 C 0.4610(5) 1.1565(3) -0.16086(19) 0.0366(13) Uani 1 1 d . . . . .
H38 H 0.445010 1.196599 -0.146842 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5832(5) 1.0181(3) -0.19169(17) 0.0307(12) Uani 1 1 d . . . . .
H37 H 0.503757 1.025698 -0.197845 0.037 Uiso 1 1 calc R . . . .
C39 C 1.0930(6) 1.2283(4) -0.1379(2) 0.0427(16) Uani 1 1 d . . . . .
H39A H 1.160497 1.256951 -0.140575 0.051 Uiso 1 1 calc R . . . .
H39B H 1.118058 1.191136 -0.122946 0.051 Uiso 1 1 calc R . . . .
C36 C 0.6346(5) 1.0481(2) -0.15928(17) 0.0258(11) Uani 1 1 d . . . . .
C34 C 0.6801(6) 1.0069(3) 0.0996(2) 0.0391(14) Uani 1 1 d . . . . .
H34 H 0.698274 1.023644 0.126017 0.047 Uiso 1 1 calc R . . . .
C41 C 0.8592(5) 1.1586(3) -0.20963(16) 0.0327(12) Uani 1 1 d . . . . .
H41A H 0.788661 1.135296 -0.202610 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.907018 1.133208 -0.227181 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.837265 1.197689 -0.222624 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.7945(6) 1.0035(3) 0.0750(3) 0.0516(19) Uani 1 1 d . . . . .
H44A H 0.844311 0.969887 0.085046 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.836033 1.043512 0.076833 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.775026 0.994985 0.047826 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.9298(5) 1.1738(3) -0.17237(16) 0.0267(11) Uani 1 1 d . . . . .
H40 H 0.949481 1.132402 -0.160442 0.032 Uiso 1 1 calc R . . . .
C45 C 0.3539(6) 0.7059(3) 0.1238(2) 0.0398(15) Uani 1 1 d . . . . .
H45A H 0.269066 0.697481 0.124978 0.048 Uiso 1 1 calc R . . . .
H45B H 0.389694 0.675739 0.105567 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5848(6) 1.3443(3) -0.1610(2) 0.0453(16) Uani 1 1 d . . . . .
H42 H 0.510919 1.354513 -0.150284 0.054 Uiso 1 1 calc R . . . .
C43 C 0.3606(6) 0.9554(3) 0.0856(2) 0.0422(15) Uani 1 1 d . . . . .
H43A H 0.339004 0.917628 0.100082 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.304096 0.962581 0.064756 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.360814 0.991467 0.103259 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.5291(5) 0.9272(3) 0.15199(17) 0.0277(11) Uani 1 1 d . . . . .
C48 C 0.3888(7) 0.9183(3) 0.2194(2) 0.0470(17) Uani 1 1 d . . . . .
H48 H 0.341343 0.915386 0.241935 0.056 Uiso 1 1 calc R . . . .
C47 C 0.5070(6) 0.9812(3) 0.1756(2) 0.0417(15) Uani 1 1 d . . . . .
H47 H 0.538599 1.020659 0.168616 0.050 Uiso 1 1 calc R . . . .
C49 C 0.8184(5) 0.9911(3) -0.17195(18) 0.0328(13) Uani 1 1 d . . . . .
H49 H 0.896190 0.981151 -0.164860 0.039 Uiso 1 1 calc R . . . .
C50 C 0.7685(6) 0.9644(3) -0.20582(19) 0.0392(15) Uani 1 1 d . . . . .
H50 H 0.814004 0.938387 -0.222270 0.047 Uiso 1 1 calc R . . . .
C52 C 0.9367(8) 0.6572(4) 0.1954(2) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.944315 0.618287 0.208539 0.066 Uiso 1 1 calc R . . . .
C51 C 0.6497(6) 0.9768(3) -0.21495(18) 0.0375(14) Uani 1 1 d . . . . .
H51 H 0.614802 0.957217 -0.236808 0.045 Uiso 1 1 calc R . . . .
C61 C 0.5101(6) 1.1749(4) -0.20125(19) 0.0452(17) Uani 1 1 d . . . . .
H61A H 0.587587 1.193568 -0.198103 0.068 Uiso 1 1 calc GR . . . .
H61B H 0.457841 1.205328 -0.213546 0.068 Uiso 1 1 calc GR . . . .
H61C H 0.515907 1.137507 -0.217623 0.068 Uiso 1 1 calc GR . . . .
C57 C 1.0338(6) 0.8829(4) 0.0698(2) 0.0463(17) Uani 1 1 d . . . . .
H57A H 1.021294 0.841395 0.058474 0.069 Uiso 1 1 calc GR . . . .
H57B H 1.113001 0.897179 0.063922 0.069 Uiso 1 1 calc GR . . . .
H57C H 0.977282 0.912503 0.058892 0.069 Uiso 1 1 calc GR . . . .
C54 C 0.4084(6) 0.6981(3) 0.1648(2) 0.0371(14) Uani 1 1 d . . . . .
H54A H 0.412448 0.653180 0.171770 0.044 Uiso 1 1 calc R . . . .
H54B H 0.359834 0.719823 0.184427 0.044 Uiso 1 1 calc R . . . .
C59 C 0.3193(6) 1.0953(4) -0.1203(2) 0.052(2) Uani 1 1 d . . . . .
H59A H 0.254155 1.064881 -0.120753 0.063 Uiso 1 1 calc R . . . .
H59B H 0.297373 1.130450 -0.103010 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4338(6) 1.0522(3) -0.0601(2) 0.0424(15) Uani 1 1 d . . . . .
H60A H 0.496694 1.023125 -0.053380 0.064 Uiso 1 1 calc GR . . . .
H60B H 0.358885 1.034548 -0.051968 0.064 Uiso 1 1 calc GR . . . .
H60C H 0.446543 1.092272 -0.046915 0.064 Uiso 1 1 calc GR . . . .
C58 C 0.3436(5) 1.1200(4) -0.1620(2) 0.0511(19) Uani 1 1 d . . . . .
H58A H 0.279736 1.148014 -0.170474 0.061 Uiso 1 1 calc R . . . .
H58B H 0.348901 1.084581 -0.180459 0.061 Uiso 1 1 calc R . . . .
C55 C 0.9855(6) 0.9394(4) 0.1782(2) 0.0476(17) Uani 1 1 d . . . . .
H55A H 1.029705 0.911559 0.195859 0.057 Uiso 1 1 calc R . . . .
H55B H 0.983427 0.981908 0.189676 0.057 Uiso 1 1 calc R . . . .
C53 C 0.6036(6) 0.6701(3) 0.0516(2) 0.0397(14) Uani 1 1 d . . . . .
H53A H 0.543826 0.696017 0.064034 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.568911 0.630360 0.043243 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.635238 0.692160 0.029002 0.059 Uiso 1 1 calc GR . . . .
C63 C 0.7365(7) 1.3620(3) -0.2104(2) 0.0432(16) Uani 1 1 d . . . . .
H63 H 0.764697 1.384201 -0.232324 0.052 Uiso 1 1 calc R . . . .
C62 C 0.8078(6) 1.3161(3) -0.19225(19) 0.0358(13) Uani 1 1 d . . . . .
H62 H 0.882694 1.307064 -0.202544 0.043 Uiso 1 1 calc R . . . .
C66 C 1.0492(5) 1.2083(3) -0.17841(19) 0.0383(15) Uani 1 1 d . . . . .
H66A H 1.106233 1.179948 -0.190903 0.046 Uiso 1 1 calc R . . . .
H66B H 1.038554 1.245498 -0.195236 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6243(7) 1.3746(3) -0.1959(2) 0.0495(19) Uani 1 1 d . . . . .
H64 H 0.574716 1.403031 -0.209123 0.059 Uiso 1 1 calc R . . . .
C65 C 1.0447(6) 0.9413(4) 0.1373(2) 0.0496(18) Uani 1 1 d . . . . .
H65A H 1.014982 0.977530 0.122328 0.060 Uiso 1 1 calc R . . . .
H65B H 1.130120 0.946140 0.140275 0.060 Uiso 1 1 calc R . . . .
C68 C 0.7543(8) 1.3788(3) -0.0777(2) 0.055(2) Uani 1 1 d . . . . .
H68A H 0.817176 1.364592 -0.094801 0.082 Uiso 1 1 calc GR . . . .
H68B H 0.786531 1.406043 -0.057446 0.082 Uiso 1 1 calc GR . . . .
H68C H 0.696569 1.402127 -0.092890 0.082 Uiso 1 1 calc GR . . . .
C67 C 1.0093(7) 1.2710(4) -0.0717(2) 0.0505(18) Uani 1 1 d . . . . .
H67A H 0.949194 1.298849 -0.061238 0.076 Uiso 1 1 calc GR . . . .
H67B H 1.086424 1.289293 -0.067133 0.076 Uiso 1 1 calc GR . . . .
H67C H 1.004434 1.230141 -0.058878 0.076 Uiso 1 1 calc GR . . . .
C70 C 0.4384(7) 0.9754(3) 0.2092(2) 0.0497(18) Uani 1 1 d . . . . .
H70 H 0.425608 1.011016 0.225140 0.060 Uiso 1 1 calc R . . . .
C74 C 0.4804(9) 1.3466(4) -0.0603(3) 0.073(3) Uani 1 1 d . . . . .
H74A H 0.490224 1.380847 -0.079347 0.087 Uiso 1 1 calc R . . . .
H74B H 0.409353 1.354859 -0.044741 0.087 Uiso 1 1 calc R . . . .
C69 C 1.0305(6) 0.7097(3) 0.0791(2) 0.0423(16) Uani 1 1 d . . . . .
H69A H 1.048832 0.746370 0.095058 0.063 Uiso 1 1 calc GR . . . .
H69B H 1.090511 0.704527 0.059083 0.063 Uiso 1 1 calc GR . . . .
H69C H 1.028309 0.672252 0.095556 0.063 Uiso 1 1 calc GR . . . .
C71 C 0.5272(7) 1.0085(3) 0.0474(2) 0.0462(17) Uani 1 1 d . . . . .
H71A H 0.583671 0.998678 0.026471 0.055 Uiso 1 1 calc R . . . .
H71B H 0.460411 1.031296 0.035869 0.055 Uiso 1 1 calc R . . . .
C73 C 0.9932(8) 0.7101(4) 0.2102(2) 0.056(2) Uani 1 1 d . . . . .
H73 H 1.043167 0.706164 0.232003 0.067 Uiso 1 1 calc R . . . .
C75 C 0.4109(6) 1.2312(3) -0.0558(2) 0.0504(18) Uani 1 1 d . . . . .
H75A H 0.417516 1.189909 -0.067993 0.076 Uiso 1 1 calc GR . . . .
H75B H 0.328362 1.241830 -0.052468 0.076 Uiso 1 1 calc GR . . . .
H75C H 0.449214 1.230441 -0.030349 0.076 Uiso 1 1 calc GR . . . .
C72 C 0.5867(7) 1.0490(3) 0.0799(2) 0.0457(17) Uani 1 1 d . . . . .
H72A H 0.623763 1.086597 0.068365 0.055 Uiso 1 1 calc R . . . .
H72B H 0.528130 1.062861 0.099174 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6607(2) 0.53584(12) 0.18321(7) 0.0688(6) Uiso 1 1 d . . . . .
Cl2 Cl 0.2628(4) 1.3768(2) -0.18480(12) 0.1172(11) Uiso 1 1 d . . . . .
O1 O 0.6067(4) 0.4656(2) 0.18732(14) 0.0452(11) Uiso 1 1 d . . . . .
O3 O 0.7690(6) 0.5243(3) 0.20550(19) 0.0727(17) Uiso 1 1 d . . . . .
O2 O 0.7065(12) 0.5323(6) 0.1455(3) 0.060(3) Uiso 0.51 1 d . . P A 1
O4 O 0.5871(7) 0.5706(4) 0.2053(2) 0.0809(19) Uiso 1 1 d . . . . .
O5 O 0.2844(8) 1.3555(4) -0.1438(3) 0.104(2) Uiso 1 1 d . . . . .
O6 O 0.1370(7) 1.3742(3) -0.1871(2) 0.084(2) Uiso 1 1 d . . . . .
O7 O 0.3156(7) 1.4294(4) -0.1913(2) 0.095(2) Uiso 1 1 d . . . . .
O8 O 0.3068(13) 1.3128(7) -0.1984(5) 0.083(4) Uiso 0.54 1 d . . P B 1
O9 O 0.6513(10) 0.5481(5) 0.1470(3) 0.044(2) Uiso 0.49 1 d . . P A 2
O10 O 0.2952(16) 1.3365(8) -0.2192(6) 0.090(5) Uiso 0.46 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
12 17 -15 0.0638 12.0000 16.9999 -14.9996 0.4350 -0.1458 0.8920
-13 -16 -11 0.0498 -13.0000 -15.9999 -11.0004 -0.8207 0.2773 -0.5206
3 0 47 0.0757 3.0000 -0.0000 47.0000 0.7601 -0.2662 -0.6031
15 -9 -2 0.0268 15.0000 -9.0002 -2.0002 0.6944 0.6026 0.3818
13 -14 10 0.0283 13.0000 -14.0002 9.9998 0.7408 0.6248 0.0566
-15 6 8 0.0506 -15.0000 6.0002 8.0001 -0.6230 -0.5553 -0.5193
-15 9 2 0.0357 -15.0000 9.0002 2.0002 -0.6944 -0.6026 -0.3818
2 -28 -16 0.0638 2.0001 -28.0001 -16.0006 -0.1720 0.9905 -0.1419
-8 11 38 0.0684 -8.0000 11.0001 38.0002 0.1244 -0.7659 -0.6565
5 27 -14 0.0830 4.9999 27.0000 -13.9995 0.1247 -0.6006 0.8054
-16 0 -8 0.0327 -16.0000 0.0002 -8.0000 -0.8941 -0.2852 -0.4091
-12 17 13 0.0493 -12.0001 17.0002 13.0003 -0.3853 -0.8546 -0.3193
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 Fe1 I1 121.62(5) . . ?
P2 Fe1 I1 116.67(5) . . ?
P2 Fe1 P1 121.71(6) . . ?
P3 Fe1 I1 89.89(4) . . ?
P3 Fe1 P1 81.46(5) . . ?
P3 Fe1 P2 99.48(6) . . ?
P4 Fe1 I1 89.92(4) . . ?
P4 Fe1 P1 97.90(5) . . ?
P4 Fe1 P2 81.39(5) . . ?
P4 Fe1 P3 179.10(6) . . ?
C14 P1 Fe1 105.06(19) . . ?
C14 P1 C19 102.6(3) . . ?
C14 P1 C21 108.0(3) . . ?
C19 P1 Fe1 128.80(19) . . ?
C21 P1 Fe1 117.04(19) . . ?
C21 P1 C19 93.4(2) . . ?
C29 P2 Fe1 129.9(2) . . ?
C32 P2 Fe1 104.61(19) . . ?
C32 P2 C29 103.0(3) . . ?
C30 P2 Fe1 116.7(2) . . ?
C30 P2 C29 93.4(3) . . ?
C30 P2 C32 107.2(3) . . ?
C5 P3 Fe1 118.1(2) . . ?
C34 P3 Fe1 126.7(2) . . ?
C34 P3 C5 94.2(3) . . ?
C46 P3 Fe1 105.41(18) . . ?
C46 P3 C5 103.3(3) . . ?
C46 P3 C34 106.7(3) . . ?
C6 P4 Fe1 119.96(19) . . ?
C9 P4 Fe1 125.49(19) . . ?
C9 P4 C6 93.9(3) . . ?
C16 P4 Fe1 104.47(18) . . ?
C16 P4 C6 102.7(3) . . ?
C16 P4 C9 108.0(3) . . ?
P5 Fe2 I2 121.90(5) . . ?
P6 Fe2 I2 116.04(5) . . ?
P6 Fe2 P5 122.06(6) . . ?
P7 Fe2 I2 89.65(4) . . ?
P7 Fe2 P5 81.01(5) . . ?
P7 Fe2 P6 99.74(6) . . ?
P7 Fe2 P8 178.85(6) . . ?
P8 Fe2 I2 90.51(4) . . ?
P8 Fe2 P5 97.94(5) . . ?
P8 Fe2 P6 81.21(5) . . ?
C1 P5 Fe2 105.52(19) . . ?
C1 P5 C13 102.3(3) . . ?
C1 P5 C40 106.6(2) . . ?
C13 P5 Fe2 130.7(2) . . ?
C40 P5 Fe2 115.65(18) . . ?
C40 P5 C13 93.7(3) . . ?
C12 P6 Fe2 129.2(2) . . ?
C38 P6 Fe2 116.2(2) . . ?
C38 P6 C12 93.5(3) . . ?
C36 P6 Fe2 105.48(18) . . ?
C36 P6 C12 103.2(3) . . ?
C36 P6 C38 107.4(3) . . ?
C26 P7 Fe2 126.8(2) . . ?
C26 P7 C24 94.9(4) . . ?
C23 P7 Fe2 105.84(18) . . ?
C23 P7 C26 106.6(3) . . ?
C23 P7 C24 103.3(3) . . ?
C24 P7 Fe2 117.0(2) . . ?
C3 P8 Fe2 119.21(18) . . ?
C11 P8 Fe2 126.00(18) . . ?
C11 P8 C3 93.9(2) . . ?
C35 P8 Fe2 105.14(17) . . ?
C35 P8 C3 103.0(2) . . ?
C35 P8 C11 107.2(3) . . ?
C23 C1 P5 115.9(4) . . ?
C62 C1 P5 124.5(5) . . ?
C62 C1 C23 119.6(5) . . ?
C10 C2 C3 107.5(5) . . ?
C2 C3 P8 104.6(4) . . ?
C28 C3 P8 114.7(4) . . ?
C28 C3 C2 111.3(5) . . ?
C7 C6 P4 104.8(4) . . ?
C69 C6 P4 114.2(4) . . ?
C69 C6 C7 110.4(5) . . ?
C8 C9 P4 104.5(4) . . ?
C53 C9 P4 110.8(4) . . ?
C53 C9 C8 111.1(5) . . ?
C7 C8 C9 106.8(5) . . ?
C8 C7 C6 108.6(5) . . ?
C43 C5 P3 115.5(5) . . ?
C43 C5 C71 111.1(5) . . ?
C71 C5 P3 104.4(4) . . ?
C59 C12 P6 105.4(5) . . ?
C60 C12 P6 118.4(4) . . ?
C60 C12 C59 114.0(5) . . ?
C2 C10 C11 106.2(5) . . ?
C10 C11 P8 104.5(4) . . ?
C27 C11 P8 110.8(4) . . ?
C27 C11 C10 111.1(5) . . ?
C39 C13 P5 105.0(4) . . ?
C67 C13 P5 117.9(5) . . ?
C67 C13 C39 114.2(6) . . ?
C52 C17 C16 119.1(6) . . ?
C14 C15 C48 119.9(6) . . ?
C17 C16 P4 125.1(5) . . ?
C32 C16 P4 114.3(4) . . ?
C32 C16 C17 120.2(5) . . ?
C15 C14 P1 124.3(5) . . ?
C15 C14 C46 119.3(5) . . ?
C46 C14 P1 116.4(4) . . ?
C20 C19 P1 118.5(4) . . ?
C20 C19 C45 115.1(5) . . ?
C45 C19 P1 105.7(4) . . ?
C22 C21 P1 116.9(4) . . ?
C54 C21 P1 106.1(4) . . ?
C54 C21 C22 115.2(5) . . ?
C74 C25 C24 108.7(6) . . ?
C74 C26 P7 103.1(6) . . ?
C75 C26 P7 113.9(5) . . ?
C75 C26 C74 111.4(6) . . ?
C1 C23 P7 114.0(4) . . ?
C42 C23 P7 125.5(5) . . ?
C42 C23 C1 120.2(5) . . ?
C25 C24 P7 103.9(6) . . ?
C25 C24 C68 109.8(6) . . ?
C68 C24 P7 114.1(5) . . ?
C57 C29 P2 117.0(4) . . ?
C65 C29 P2 106.2(4) . . ?
C65 C29 C57 114.7(6) . . ?
C16 C32 P2 115.8(4) . . ?
C33 C32 P2 125.0(5) . . ?
C33 C32 C16 119.2(6) . . ?
C31 C30 P2 116.2(4) . . ?
C55 C30 P2 106.9(4) . . ?
C55 C30 C31 115.3(5) . . ?
C73 C33 C32 119.5(7) . . ?
C36 C35 P8 113.8(4) . . ?
C49 C35 P8 125.5(4) . . ?
C49 C35 C36 120.4(5) . . ?
C61 C38 P6 116.8(4) . . ?
C61 C38 C58 114.8(6) . . ?
C58 C38 P6 105.4(5) . . ?
C51 C37 C36 120.2(6) . . ?
C66 C39 C13 108.0(5) . . ?
C35 C36 P6 115.8(4) . . ?
C37 C36 P6 125.0(4) . . ?
C37 C36 C35 119.2(5) . . ?
C44 C34 P3 112.2(4) . . ?
C72 C34 P3 104.3(4) . . ?
C72 C34 C44 111.7(6) . . ?
C41 C40 P5 116.5(4) . . ?
C41 C40 C66 116.4(5) . . ?
C66 C40 P5 105.6(4) . . ?
C54 C45 C19 108.9(5) . . ?
C23 C42 C64 119.6(6) . . ?
C14 C46 P3 114.5(4) . . ?
C14 C46 C47 119.7(5) . . ?
C47 C46 P3 125.6(5) . . ?
C70 C48 C15 120.3(6) . . ?
C70 C47 C46 119.7(6) . . ?
C35 C49 C50 120.0(6) . . ?
C49 C50 C51 119.5(6) . . ?
C73 C52 C17 121.1(7) . . ?
C37 C51 C50 120.5(6) . . ?
C45 C54 C21 108.3(5) . . ?
C58 C59 C12 108.3(5) . . ?
C59 C58 C38 107.6(5) . . ?
C30 C55 C65 107.3(5) . . ?
C64 C63 C62 120.2(6) . . ?
C1 C62 C63 120.3(6) . . ?
C39 C66 C40 107.2(5) . . ?
C63 C64 C42 120.0(6) . . ?
C29 C65 C55 109.2(6) . . ?
C48 C70 C47 121.0(6) . . ?
C25 C74 C26 106.3(6) . . ?
C72 C71 C5 106.1(5) . . ?
C52 C73 C33 120.7(6) . . ?
C34 C72 C71 106.9(5) . . ?
O3 Cl1 O1 97.0(3) . . ?
O2 Cl1 O1 100.0(5) . . ?
O2 Cl1 O3 99.0(6) . . ?
O4 Cl1 O1 102.6(4) . . ?
O4 Cl1 O3 108.7(4) . . ?
O4 Cl1 O2 141.4(7) . . ?
O9 Cl1 O1 104.0(5) . . ?
O9 Cl1 O3 127.6(6) . . ?
O9 Cl1 O4 112.5(6) . . ?
O5 Cl2 O8 87.8(7) . . ?
O5 Cl2 O10 121.6(9) . . ?
O6 Cl2 O5 101.8(6) . . ?
O6 Cl2 O8 106.1(7) . . ?
O6 Cl2 O10 100.4(8) . . ?
O7 Cl2 O5 110.4(6) . . ?
O7 Cl2 O6 119.3(6) . . ?
O7 Cl2 O8 124.6(7) . . ?
O7 Cl2 O10 104.1(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
Fe1 I1 2.5915(8) . ?
Fe1 P1 2.3013(15) . ?
Fe1 P2 2.2892(15) . ?
Fe1 P3 2.2714(15) . ?
Fe1 P4 2.2692(14) . ?
P1 C14 1.843(6) . ?
P1 C19 1.897(6) . ?
P1 C21 1.871(5) . ?
P2 C29 1.895(6) . ?
P2 C32 1.849(6) . ?
P2 C30 1.845(6) . ?
P3 C5 1.883(6) . ?
P3 C34 1.866(6) . ?
P3 C46 1.829(6) . ?
P4 C6 1.890(6) . ?
P4 C9 1.868(6) . ?
P4 C16 1.819(6) . ?
Fe2 I2 2.5924(7) . ?
Fe2 P5 2.2964(15) . ?
Fe2 P6 2.2821(15) . ?
Fe2 P7 2.2641(15) . ?
Fe2 P8 2.2694(14) . ?
P5 C1 1.851(6) . ?
P5 C13 1.890(6) . ?
P5 C40 1.857(5) . ?
P6 C12 1.897(6) . ?
P6 C38 1.865(6) . ?
P6 C36 1.848(6) . ?
P7 C26 1.862(7) . ?
P7 C23 1.827(6) . ?
P7 C24 1.889(7) . ?
P8 C3 1.899(5) . ?
P8 C11 1.865(5) . ?
P8 C35 1.828(5) . ?
C1 C23 1.397(8) . ?
C1 C62 1.390(8) . ?
C2 C3 1.543(8) . ?
C2 C10 1.532(9) . ?
C3 C28 1.522(8) . ?
C6 C7 1.551(9) . ?
C6 C69 1.540(9) . ?
C9 C8 1.531(8) . ?
C9 C53 1.529(9) . ?
C8 C7 1.515(9) . ?
C5 C43 1.529(9) . ?
C5 C71 1.539(9) . ?
C12 C59 1.535(9) . ?
C12 C60 1.524(9) . ?
C10 C11 1.536(8) . ?
C11 C27 1.526(8) . ?
C13 C39 1.543(10) . ?
C13 C67 1.531(9) . ?
C17 C16 1.407(8) . ?
C17 C52 1.376(9) . ?
C15 C14 1.393(8) . ?
C15 C48 1.398(9) . ?
C16 C32 1.403(8) . ?
C14 C46 1.397(8) . ?
C19 C20 1.520(8) . ?
C19 C45 1.534(8) . ?
C22 C21 1.525(8) . ?
C21 C54 1.523(8) . ?
C25 C24 1.518(11) . ?
C25 C74 1.514(14) . ?
C26 C74 1.560(11) . ?
C26 C75 1.516(10) . ?
C23 C42 1.387(8) . ?
C24 C68 1.546(9) . ?
C29 C57 1.542(10) . ?
C29 C65 1.528(9) . ?
C32 C33 1.398(8) . ?
C30 C31 1.536(9) . ?
C30 C55 1.531(9) . ?
C33 C73 1.395(10) . ?
C35 C36 1.405(8) . ?
C35 C49 1.387(7) . ?
C38 C61 1.519(9) . ?
C38 C58 1.525(9) . ?
C37 C36 1.387(8) . ?
C37 C51 1.385(9) . ?
C39 C66 1.510(9) . ?
C34 C44 1.531(9) . ?
C34 C72 1.523(9) . ?
C41 C40 1.520(8) . ?
C40 C66 1.538(8) . ?
C45 C54 1.521(9) . ?
C42 C64 1.408(9) . ?
C46 C47 1.405(8) . ?
C48 C70 1.363(10) . ?
C47 C70 1.374(10) . ?
C49 C50 1.390(9) . ?
C50 C51 1.395(10) . ?
C52 C73 1.371(12) . ?
C59 C58 1.523(11) . ?
C55 C65 1.532(11) . ?
C63 C62 1.391(9) . ?
C63 C64 1.378(10) . ?
C71 C72 1.539(11) . ?
Cl1 O1 1.595(5) . ?
Cl1 O3 1.451(7) . ?
Cl1 O2 1.375(12) . ?
Cl1 O4 1.329(7) . ?
Cl1 O9 1.251(10) . ?
Cl2 O5 1.472(9) . ?
Cl2 O6 1.417(8) . ?
Cl2 O7 1.270(8) . ?
Cl2 O8 1.499(14) . ?
Cl2 O10 1.480(17) . ?
