#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002662.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_7002662
loop_
_publ_author_name
'Crossland, Justin L.'
'Young, Douglas M.'
'Zakharov, Lev N.'
'Tyler, David R.'
_publ_section_title
;
 Precursors to dinitrogen reduction: structures and reactivity of
 trans-[Fe(DMeOPrPE)2(η2-H2)H]+ and trans-[Fe(DMeOPrPE)2(N2)H]+
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9253
_journal_paper_doi               10.1039/b911066f
_journal_year                    2009
_chemical_formula_sum            'C60 H100 B Cl Fe O8 P4'
_chemical_formula_weight         1175.39
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                97.9400(10)
_cell_angle_beta                 94.0320(10)
_cell_angle_gamma                103.9340(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5949(11)
_cell_length_b                   15.4389(13)
_cell_length_c                   16.0182(13)
_cell_measurement_reflns_used    4444
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.18
_cell_volume                     3213.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30038
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         13652
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+2.0635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                9832
_reflns_number_total             13652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911066f.txt
_cod_data_source_block           just11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002662
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68793(3) 0.29200(3) 0.24900(3) 0.02454(12) Uani 1 1 d . . .
Cl1 Cl 0.56991(6) 0.38105(5) 0.25004(6) 0.0332(2) Uani 1 1 d . . .
P1 P 0.82796(6) 0.40861(5) 0.29553(6) 0.02546(19) Uani 1 1 d . . .
P2 P 0.69726(7) 0.27499(6) 0.39033(6) 0.0280(2) Uani 1 1 d . B .
P3 P 0.71081(6) 0.28262(6) 0.10633(6) 0.0275(2) Uani 1 1 d . . .
P4 P 0.56476(6) 0.16165(6) 0.20265(6) 0.0286(2) Uani 1 1 d . . .
O1 O 1.21898(19) 0.45742(18) 0.39219(18) 0.0493(7) Uani 1 1 d . . .
O2 O 0.7383(2) 0.70251(19) 0.2149(2) 0.0667(10) Uani 1 1 d . . .
O3 O 0.7371(2) -0.01398(17) 0.3501(2) 0.0590(9) Uani 1 1 d . . .
O5 O 1.04734(18) 0.28612(16) 0.11669(18) 0.0463(7) Uani 1 1 d . . .
O7 O 0.6798(2) -0.07656(16) 0.07115(17) 0.0433(6) Uani 1 1 d . . .
O8 O 0.2028(2) 0.1892(2) 0.2769(3) 0.0980(15) Uani 1 1 d . . .
B1 B 0.1546(3) 0.8037(2) 0.2643(3) 0.0298(9) Uani 1 1 d . . .
C1 C 0.8176(3) 0.4475(2) 0.4070(2) 0.0304(7) Uani 1 1 d . . .
H1A H 0.8808 0.4930 0.4326 0.037 Uiso 1 1 calc R . .
H1B H 0.7596 0.4756 0.4118 0.037 Uiso 1 1 calc R . .
C2 C 0.8010(3) 0.3656(2) 0.4524(2) 0.0326(8) Uani 1 1 d . . .
H2A H 0.7826 0.3817 0.5101 0.039 Uiso 1 1 calc R . .
H2B H 0.8644 0.3449 0.4573 0.039 Uiso 1 1 calc R . .
C3 C 0.6174(3) 0.1829(2) 0.0461(2) 0.0352(8) Uani 1 1 d . . .
H3A H 0.6000 0.1939 -0.0119 0.042 Uiso 1 1 calc R . .
H3B H 0.6462 0.1296 0.0418 0.042 Uiso 1 1 calc R . .
C4 C 0.5224(3) 0.1658(2) 0.0924(2) 0.0336(8) Uani 1 1 d . . .
H4A H 0.4743 0.1078 0.0663 0.040 Uiso 1 1 calc R . .
H4B H 0.4878 0.2150 0.0898 0.040 Uiso 1 1 calc R . .
C5 C 0.9472(2) 0.3723(2) 0.2988(2) 0.0278(7) Uani 1 1 d . . .
H5A H 0.9331 0.3120 0.3166 0.033 Uiso 1 1 calc R . .
H5B H 0.9666 0.3647 0.2403 0.033 Uiso 1 1 calc R . .
C6 C 1.0399(2) 0.4339(2) 0.3566(2) 0.0293(7) Uani 1 1 d . . .
H6A H 1.0573 0.4942 0.3390 0.035 Uiso 1 1 calc R . .
H6B H 1.0232 0.4415 0.4159 0.035 Uiso 1 1 calc R . .
C7 C 1.1302(2) 0.3927(2) 0.3511(2) 0.0348(8) Uani 1 1 d . . .
H7A H 1.1182 0.3381 0.3788 0.042 Uiso 1 1 calc R . .
H7B H 1.1393 0.3746 0.2910 0.042 Uiso 1 1 calc R . .
C8 C 1.3078(3) 0.4264(3) 0.3775(4) 0.0755(16) Uani 1 1 d . . .
H8A H 1.3683 0.4720 0.4062 0.113 Uiso 1 1 calc R . .
H8B H 1.3134 0.4163 0.3164 0.113 Uiso 1 1 calc R . .
H8C H 1.3029 0.3697 0.3997 0.113 Uiso 1 1 calc R . .
C9 C 0.8605(2) 0.5117(2) 0.2479(2) 0.0305(8) Uani 1 1 d . . .
H9A H 0.9290 0.5479 0.2734 0.037 Uiso 1 1 calc R . .
H9B H 0.8642 0.4944 0.1866 0.037 Uiso 1 1 calc R . .
C10 C 0.7858(3) 0.5707(2) 0.2588(3) 0.0374(9) Uani 1 1 d . . .
H10A H 0.7155 0.5329 0.2410 0.045 Uiso 1 1 calc R . .
H10B H 0.7899 0.5964 0.3194 0.045 Uiso 1 1 calc R . .
C11 C 0.8078(3) 0.6473(3) 0.2068(3) 0.0501(11) Uani 1 1 d . . .
H11A H 0.8778 0.6853 0.2251 0.060 Uiso 1 1 calc R . .
H11B H 0.8048 0.6213 0.1463 0.060 Uiso 1 1 calc R . .
C12 C 0.6404(4) 0.6571(4) 0.1724(4) 0.095(2) Uani 1 1 d . . .
H12A H 0.5940 0.6965 0.1805 0.142 Uiso 1 1 calc R . .
H12B H 0.6140 0.6016 0.1956 0.142 Uiso 1 1 calc R . .
H12C H 0.6458 0.6418 0.1117 0.142 Uiso 1 1 calc R . .
C13 C 0.7204(3) 0.1705(2) 0.4188(2) 0.0360(8) Uani 1 1 d . . .
H13A H 0.7332 0.1773 0.4813 0.043 Uiso 1 1 calc R . .
H13B H 0.6585 0.1206 0.4002 0.043 Uiso 1 1 calc R . .
C14 C 0.8105(3) 0.1451(2) 0.3795(2) 0.0378(9) Uani 1 1 d . . .
H14A H 0.8022 0.1464 0.3179 0.045 Uiso 1 1 calc R . .
H14B H 0.8738 0.1910 0.4041 0.045 Uiso 1 1 calc R . .
C15 C 0.8220(3) 0.0524(2) 0.3932(3) 0.0437(10) Uani 1 1 d . . .
H15A H 0.8853 0.0423 0.3715 0.052 Uiso 1 1 calc R . .
H15B H 0.8263 0.0488 0.4546 0.052 Uiso 1 1 calc R . .
C16 C 0.7429(4) -0.1025(3) 0.3617(4) 0.097(2) Uani 1 1 d . . .
H16A H 0.6827 -0.1470 0.3311 0.145 Uiso 1 1 calc R . .
H16B H 0.7454 -0.1068 0.4222 0.145 Uiso 1 1 calc R . .
H16C H 0.8045 -0.1146 0.3397 0.145 Uiso 1 1 calc R . .
C17 C 0.5845(3) 0.2907(3) 0.4392(2) 0.0395(9) Uani 1 1 d D . .
H17A H 0.5760 0.3511 0.4317 0.047 Uiso 1 1 calc R A 1
H17B H 0.5245 0.2454 0.4076 0.047 Uiso 1 1 calc R A 1
C18 C 0.5828(4) 0.2834(3) 0.5322(3) 0.0637(13) Uani 0.708(4) 1 d PD B 1
H18A H 0.5907 0.2230 0.5406 0.076 Uiso 0.708(4) 1 calc PR B 1
H18B H 0.6417 0.3291 0.5648 0.076 Uiso 0.708(4) 1 calc PR B 1
C19 C 0.4873(7) 0.2967(6) 0.5668(9) 0.065(3) Uani 0.708(4) 1 d PD B 1
H19A H 0.4274 0.2493 0.5377 0.078 Uiso 0.708(4) 1 calc PR B 1
H19B H 0.4910 0.2942 0.6283 0.078 Uiso 0.708(4) 1 calc PR B 1
O4 O 0.4803(3) 0.3818(3) 0.5515(3) 0.0678(13) Uani 0.708(4) 1 d PD B 1
C20 C 0.4012(7) 0.4089(7) 0.5938(6) 0.115(3) Uani 0.708(4) 1 d PD B 1
H20A H 0.4017 0.4709 0.5861 0.172 Uiso 0.708(4) 1 calc PR B 1
H20B H 0.4124 0.4064 0.6545 0.172 Uiso 0.708(4) 1 calc PR B 1
H20C H 0.3352 0.3682 0.5700 0.172 Uiso 0.708(4) 1 calc PR B 1
C18A C 0.5828(4) 0.2834(3) 0.5322(3) 0.0637(13) Uani 0.292(4) 1 d PD B 2
H18C H 0.6505 0.3150 0.5628 0.076 Uiso 0.292(4) 1 calc PR B 2
H18D H 0.5692 0.2189 0.5390 0.076 Uiso 0.292(4) 1 calc PR B 2
C19A C 0.5022(15) 0.324(2) 0.571(2) 0.065(3) Uani 0.292(4) 1 d PD B 2
H19C H 0.5016 0.3159 0.6315 0.078 Uiso 0.292(4) 1 calc PR B 2
H19D H 0.5185 0.3895 0.5690 0.078 Uiso 0.292(4) 1 calc PR B 2
O4A O 0.4060(9) 0.2818(8) 0.5273(8) 0.0678(13) Uani 0.292(4) 1 d PD B 2
C20A C 0.3267(17) 0.3147(17) 0.5625(15) 0.115(3) Uani 0.292(4) 1 d PD B 2
H20D H 0.2624 0.2873 0.5264 0.172 Uiso 0.292(4) 1 calc PR B 2
H20E H 0.3428 0.3806 0.5660 0.172 Uiso 0.292(4) 1 calc PR B 2
H20F H 0.3202 0.2991 0.6194 0.172 Uiso 0.292(4) 1 calc PR B 2
C21 C 0.8327(3) 0.2739(2) 0.0701(2) 0.0319(8) Uani 1 1 d . . .
H21A H 0.8246 0.2610 0.0074 0.038 Uiso 1 1 calc R . .
H21B H 0.8831 0.3329 0.0876 0.038 Uiso 1 1 calc R . .
C22 C 0.8744(3) 0.2004(2) 0.1045(2) 0.0337(8) Uani 1 1 d . . .
H22A H 0.8770 0.2098 0.1671 0.040 Uiso 1 1 calc R . .
H22B H 0.8278 0.1404 0.0823 0.040 Uiso 1 1 calc R . .
C23 C 0.9799(3) 0.2020(2) 0.0794(2) 0.0391(9) Uani 1 1 d . . .
H23A H 1.0034 0.1517 0.0993 0.047 Uiso 1 1 calc R . .
H23B H 0.9785 0.1944 0.0169 0.047 Uiso 1 1 calc R . .
C24 C 1.1474(3) 0.2942(3) 0.0933(3) 0.0658(14) Uani 1 1 d . . .
H24A H 1.1914 0.3529 0.1204 0.099 Uiso 1 1 calc R . .
H24B H 1.1458 0.2898 0.0316 0.099 Uiso 1 1 calc R . .
H24C H 1.1742 0.2456 0.1117 0.099 Uiso 1 1 calc R . .
C25 C 0.6789(3) 0.3749(2) 0.0591(2) 0.0342(8) Uani 1 1 d . D .
H25A H 0.6073 0.3743 0.0673 0.041 Uiso 1 1 calc R . .
H25B H 0.7224 0.4328 0.0905 0.041 Uiso 1 1 calc R . .
C26 C 0.6913(3) 0.3727(3) -0.0348(2) 0.0438(9) Uani 1 1 d D . .
H26A H 0.7649 0.3928 -0.0413 0.053 Uiso 1 1 calc R C 1
H26B H 0.6665 0.3094 -0.0640 0.053 Uiso 1 1 calc R C 1
C27 C 0.6373(4) 0.4294(4) -0.0778(3) 0.0731(16) Uani 0.741(5) 1 d PD D 1
H27A H 0.6546 0.4270 -0.1370 0.088 Uiso 0.741(5) 1 calc PR D 1
H27B H 0.5630 0.4029 -0.0800 0.088 Uiso 0.741(5) 1 calc PR D 1
O6 O 0.6580(3) 0.5156(3) -0.0418(3) 0.0591(12) Uani 0.741(5) 1 d PD D 1
C28 C 0.5924(5) 0.5636(5) -0.0834(4) 0.108(2) Uani 0.741(5) 1 d PD D 1
H28A H 0.6115 0.6275 -0.0578 0.162 Uiso 0.741(5) 1 calc PR D 1
H28B H 0.5211 0.5369 -0.0762 0.162 Uiso 0.741(5) 1 calc PR D 1
H28C H 0.6010 0.5582 -0.1440 0.162 Uiso 0.741(5) 1 calc PR D 1
C27A C 0.6373(4) 0.4294(4) -0.0778(3) 0.0731(16) Uani 0.259(5) 1 d PD D 2
H27C H 0.6913 0.4742 -0.0985 0.088 Uiso 0.259(5) 1 calc PR D 2
H27D H 0.5983 0.3892 -0.1291 0.088 Uiso 0.259(5) 1 calc PR D 2
O6A O 0.5751(9) 0.4752(7) -0.0469(7) 0.0591(12) Uani 0.259(5) 1 d PD D 2
C28A C 0.5924(5) 0.5636(5) -0.0834(4) 0.108(2) Uani 0.259(5) 1 d P D 2
H28D H 0.5517 0.6016 -0.0562 0.162 Uiso 0.259(5) 1 calc PR D 2
H28E H 0.5719 0.5501 -0.1446 0.162 Uiso 0.259(5) 1 calc PR D 2
H28F H 0.6648 0.5956 -0.0727 0.162 Uiso 0.259(5) 1 calc PR D 2
C29 C 0.6148(3) 0.0608(2) 0.1928(2) 0.0314(8) Uani 1 1 d . . .
H29A H 0.6812 0.0760 0.1696 0.038 Uiso 1 1 calc R . .
H29B H 0.6280 0.0471 0.2505 0.038 Uiso 1 1 calc R . .
C30 C 0.5484(3) -0.0258(2) 0.1379(2) 0.0331(8) Uani 1 1 d . . .
H30A H 0.4858 -0.0476 0.1650 0.040 Uiso 1 1 calc R . .
H30B H 0.5278 -0.0120 0.0817 0.040 Uiso 1 1 calc R . .
C31 C 0.6041(3) -0.0994(2) 0.1260(2) 0.0354(8) Uani 1 1 d . . .
H31A H 0.6359 -0.1060 0.1815 0.043 Uiso 1 1 calc R . .
H31B H 0.5555 -0.1577 0.1015 0.043 Uiso 1 1 calc R . .
C32 C 0.7308(3) -0.1461(3) 0.0539(3) 0.0606(13) Uani 1 1 d . . .
H32A H 0.7827 -0.1283 0.0158 0.091 Uiso 1 1 calc R . .
H32B H 0.6814 -0.2020 0.0269 0.091 Uiso 1 1 calc R . .
H32C H 0.7634 -0.1560 0.1070 0.091 Uiso 1 1 calc R . .
C33 C 0.4472(3) 0.1242(2) 0.2509(3) 0.0374(9) Uani 1 1 d . . .
H33A H 0.4134 0.0615 0.2234 0.045 Uiso 1 1 calc R . .
H33B H 0.4658 0.1221 0.3114 0.045 Uiso 1 1 calc R . .
C34 C 0.3697(3) 0.1803(3) 0.2467(3) 0.0478(10) Uani 1 1 d . . .
H34A H 0.4018 0.2434 0.2739 0.057 Uiso 1 1 calc R . .
H34B H 0.3475 0.1810 0.1866 0.057 Uiso 1 1 calc R . .
C35 C 0.2783(3) 0.1421(3) 0.2907(4) 0.0619(14) Uani 1 1 d . . .
H35A H 0.2507 0.0770 0.2682 0.074 Uiso 1 1 calc R . .
H35B H 0.2986 0.1484 0.3523 0.074 Uiso 1 1 calc R . .
C36 C 0.1076(3) 0.1462(3) 0.2912(3) 0.0695(15) Uani 1 1 d . . .
H36A H 0.0603 0.1830 0.2794 0.104 Uiso 1 1 calc R . .
H36B H 0.1077 0.1370 0.3506 0.104 Uiso 1 1 calc R . .
H36C H 0.0858 0.0875 0.2541 0.104 Uiso 1 1 calc R . .
C37 C 0.0792(2) 0.8004(2) 0.3402(2) 0.0285(7) Uani 1 1 d . . .
C38 C 0.0450(3) 0.8754(2) 0.3756(2) 0.0353(8) Uani 1 1 d . . .
H38A H 0.0669 0.9309 0.3549 0.042 Uiso 1 1 calc R . .
C39 C -0.0191(3) 0.8715(3) 0.4393(2) 0.0408(9) Uani 1 1 d . . .
H39A H -0.0401 0.9239 0.4610 0.049 Uiso 1 1 calc R . .
C40 C -0.0529(3) 0.7923(3) 0.4715(2) 0.0432(9) Uani 1 1 d . . .
H40A H -0.0981 0.7891 0.5142 0.052 Uiso 1 1 calc R . .
C41 C -0.0194(3) 0.7178(3) 0.4399(2) 0.0407(9) Uani 1 1 d . . .
H41A H -0.0408 0.6630 0.4618 0.049 Uiso 1 1 calc R . .
C42 C 0.0450(3) 0.7226(2) 0.3767(2) 0.0337(8) Uani 1 1 d . . .
H42A H 0.0673 0.6703 0.3569 0.040 Uiso 1 1 calc R . .
C43 C 0.1327(3) 0.7007(2) 0.2112(2) 0.0296(7) Uani 1 1 d . . .
C44 C 0.0620(3) 0.6699(2) 0.1391(2) 0.0328(8) Uani 1 1 d . . .
H44A H 0.0309 0.7119 0.1167 0.039 Uiso 1 1 calc R . .
C45 C 0.0353(3) 0.5807(2) 0.0990(2) 0.0401(9) Uani 1 1 d . . .
H45A H -0.0141 0.5629 0.0508 0.048 Uiso 1 1 calc R . .
C46 C 0.0796(3) 0.5176(2) 0.1282(3) 0.0434(10) Uani 1 1 d . . .
H46A H 0.0611 0.4565 0.1008 0.052 Uiso 1 1 calc R . .
C47 C 0.1512(3) 0.5451(2) 0.1979(3) 0.0432(10) Uani 1 1 d . . .
H47A H 0.1836 0.5029 0.2183 0.052 Uiso 1 1 calc R . .
C48 C 0.1766(3) 0.6344(2) 0.2387(2) 0.0370(8) Uani 1 1 d . . .
H48A H 0.2255 0.6513 0.2872 0.044 Uiso 1 1 calc R . .
C49 C 0.2743(3) 0.8438(2) 0.3054(2) 0.0317(8) Uani 1 1 d . . .
C50 C 0.3554(3) 0.8155(3) 0.2713(2) 0.0404(9) Uani 1 1 d . . .
H50A H 0.3411 0.7667 0.2253 0.048 Uiso 1 1 calc R . .
C51 C 0.4563(3) 0.8564(3) 0.3026(3) 0.0501(11) Uani 1 1 d . . .
H51A H 0.5092 0.8348 0.2781 0.060 Uiso 1 1 calc R . .
C52 C 0.4806(3) 0.9277(3) 0.3686(3) 0.0520(12) Uani 1 1 d . . .
H52A H 0.5498 0.9557 0.3895 0.062 Uiso 1 1 calc R . .
C53 C 0.4031(3) 0.9578(3) 0.4035(3) 0.0485(11) Uani 1 1 d . . .
H53A H 0.4186 1.0071 0.4490 0.058 Uiso 1 1 calc R . .
C54 C 0.3017(3) 0.9163(2) 0.3726(2) 0.0379(9) Uani 1 1 d . . .
H54A H 0.2494 0.9380 0.3981 0.046 Uiso 1 1 calc R . .
C55 C 0.1324(3) 0.8711(2) 0.1972(2) 0.0314(8) Uani 1 1 d . . .
C56 C 0.2084(3) 0.9104(2) 0.1495(2) 0.0345(8) Uani 1 1 d . . .
H56A H 0.2732 0.8979 0.1567 0.041 Uiso 1 1 calc R . .
C57 C 0.1934(3) 0.9670(2) 0.0920(2) 0.0389(9) Uani 1 1 d . . .
H57A H 0.2474 0.9921 0.0610 0.047 Uiso 1 1 calc R . .
C58 C 0.1003(3) 0.9866(2) 0.0802(2) 0.0430(10) Uani 1 1 d . . .
H58A H 0.0898 1.0265 0.0422 0.052 Uiso 1 1 calc R . .
C59 C 0.0222(3) 0.9473(2) 0.1245(2) 0.0390(9) Uani 1 1 d . . .
H59A H -0.0428 0.9593 0.1161 0.047 Uiso 1 1 calc R . .
C60 C 0.0384(3) 0.8905(2) 0.1810(2) 0.0350(8) Uani 1 1 d . . .
H60A H -0.0168 0.8637 0.2100 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
P4 Fe1 P1 171.25(4) . . ?
P4 Fe1 P2 95.81(4) . . ?
P1 Fe1 P2 82.64(3) . . ?
P4 Fe1 P3 82.86(3) . . ?
P1 Fe1 P3 96.16(3) . . ?
P2 Fe1 P3 163.47(4) . . ?
P4 Fe1 Cl1 92.69(3) . . ?
P1 Fe1 Cl1 96.06(3) . . ?
P2 Fe1 Cl1 98.93(4) . . ?
P3 Fe1 Cl1 97.58(3) . . ?
C1 P1 C9 105.06(16) . . ?
C1 P1 C5 103.65(15) . . ?
C9 P1 C5 103.08(15) . . ?
C1 P1 Fe1 106.61(11) . . ?
C9 P1 Fe1 123.78(11) . . ?
C5 P1 Fe1 112.78(10) . . ?
C17 P2 C13 106.41(17) . . ?
C17 P2 C2 103.21(17) . . ?
C13 P2 C2 104.62(16) . . ?
C17 P2 Fe1 112.31(12) . . ?
C13 P2 Fe1 118.74(13) . . ?
C2 P2 Fe1 110.19(11) . . ?
C21 P3 C25 105.36(16) . . ?
C21 P3 C3 104.62(16) . . ?
C25 P3 C3 102.12(16) . . ?
C21 P3 Fe1 120.67(12) . . ?
C25 P3 Fe1 112.88(12) . . ?
C3 P3 Fe1 109.35(12) . . ?
C33 P4 C4 104.76(17) . . ?
C33 P4 C29 102.26(16) . . ?
C4 P4 C29 102.70(16) . . ?
C33 P4 Fe1 125.55(12) . . ?
C4 P4 Fe1 106.28(11) . . ?
C29 P4 Fe1 112.90(11) . . ?
C7 O1 C8 110.7(3) . . ?
C11 O2 C12 111.6(4) . . ?
C15 O3 C16 111.6(3) . . ?
C24 O5 C23 112.1(3) . . ?
C31 O7 C32 111.4(3) . . ?
C36 O8 C35 115.0(4) . . ?
C37 B1 C43 107.7(3) . . ?
C37 B1 C49 109.8(3) . . ?
C43 B1 C49 112.4(3) . . ?
C37 B1 C55 112.3(3) . . ?
C43 B1 C55 108.1(3) . . ?
C49 B1 C55 106.6(3) . . ?
C2 C1 P1 107.7(2) . . ?
C1 C2 P2 108.3(2) . . ?
C4 C3 P3 108.2(2) . . ?
C3 C4 P4 106.7(2) . . ?
C6 C5 P1 117.7(2) . . ?
C7 C6 C5 109.9(3) . . ?
O1 C7 C6 109.0(3) . . ?
C10 C9 P1 114.5(2) . . ?
C11 C10 C9 111.9(3) . . ?
O2 C11 C10 113.0(3) . . ?
C14 C13 P2 113.2(3) . . ?
C15 C14 C13 113.6(3) . . ?
O3 C15 C14 109.0(3) . . ?
C18 C17 P2 117.2(3) . . ?
C19 C18 C17 113.5(6) . . ?
O4 C19 C18 105.7(7) . . ?
C19 O4 C20 111.1(7) . . ?
C19A O4A C20A 112.8(16) . . ?
C22 C21 P3 113.6(2) . . ?
C23 C22 C21 111.4(3) . . ?
O5 C23 C22 108.7(3) . . ?
C26 C25 P3 115.8(2) . . ?
C27 C26 C25 115.0(3) . . ?
O6 C27 C26 115.2(4) . . ?
C27 O6 C28 111.0(5) . . ?
C30 C29 P4 117.5(2) . . ?
C31 C30 C29 111.9(3) . . ?
O7 C31 C30 109.0(3) . . ?
C34 C33 P4 117.1(3) . . ?
C35 C34 C33 110.8(3) . . ?
O8 C35 C34 109.2(4) . . ?
C42 C37 C38 114.2(3) . . ?
C42 C37 B1 122.4(3) . . ?
C38 C37 B1 123.4(3) . . ?
C39 C38 C37 122.8(3) . . ?
C40 C39 C38 120.7(4) . . ?
C39 C40 C41 118.4(4) . . ?
C40 C41 C42 120.5(4) . . ?
C41 C42 C37 123.4(3) . . ?
C44 C43 C48 114.7(3) . . ?
C44 C43 B1 122.3(3) . . ?
C48 C43 B1 122.7(3) . . ?
C45 C44 C43 122.8(3) . . ?
C46 C45 C44 120.8(4) . . ?
C47 C46 C45 118.6(3) . . ?
C46 C47 C48 120.3(4) . . ?
C47 C48 C43 122.8(4) . . ?
C50 C49 C54 115.5(3) . . ?
C50 C49 B1 123.4(3) . . ?
C54 C49 B1 120.8(3) . . ?
C51 C50 C49 122.0(4) . . ?
C52 C51 C50 121.0(4) . . ?
C53 C52 C51 118.7(4) . . ?
C52 C53 C54 120.3(4) . . ?
C53 C54 C49 122.4(4) . . ?
C60 C55 C56 114.9(3) . . ?
C60 C55 B1 124.2(3) . . ?
C56 C55 B1 120.9(3) . . ?
C57 C56 C55 123.1(3) . . ?
C58 C57 C56 119.9(4) . . ?
C57 C58 C59 118.9(3) . . ?
C58 C59 C60 120.3(4) . . ?
C59 C60 C55 122.8(4) . . ?
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 P4 2.2792(9) . ?
Fe1 P1 2.2803(9) . ?
Fe1 P2 2.3130(10) . ?
Fe1 P3 2.3175(10) . ?
Fe1 Cl1 2.3505(9) . ?
P1 C1 1.829(3) . ?
P1 C9 1.831(3) . ?
P1 C5 1.839(3) . ?
P2 C17 1.821(4) . ?
P2 C13 1.828(3) . ?
P2 C2 1.845(3) . ?
P3 C21 1.823(3) . ?
P3 C25 1.827(3) . ?
P3 C3 1.841(3) . ?
P4 C33 1.828(4) . ?
P4 C4 1.833(3) . ?
P4 C29 1.836(3) . ?
O1 C7 1.419(4) . ?
O1 C8 1.425(5) . ?
O2 C11 1.418(5) . ?
O2 C12 1.420(6) . ?
O3 C15 1.408(4) . ?
O3 C16 1.424(5) . ?
O5 C24 1.418(4) . ?
O5 C23 1.421(4) . ?
O7 C31 1.413(4) . ?
O7 C32 1.418(4) . ?
O8 C36 1.357(5) . ?
O8 C35 1.415(5) . ?
B1 C37 1.643(5) . ?
B1 C43 1.644(5) . ?
B1 C49 1.648(5) . ?
B1 C55 1.656(5) . ?
C1 C2 1.523(4) . ?
C3 C4 1.520(5) . ?
C5 C6 1.538(4) . ?
C6 C7 1.514(4) . ?
C9 C10 1.523(5) . ?
C10 C11 1.522(5) . ?
C13 C14 1.523(5) . ?
C14 C15 1.519(5) . ?
C17 C18 1.511(5) . ?
C18 C19 1.494(9) . ?
C19 O4 1.393(11) . ?
O4 C20 1.425(7) . ?
C19A O4A 1.402(19) . ?
O4A C20A 1.417(14) . ?
C21 C22 1.534(4) . ?
C22 C23 1.512(5) . ?
C25 C26 1.523(5) . ?
C26 C27 1.478(5) . ?
C27 O6 1.329(6) . ?
O6 C28 1.468(6) . ?
C29 C30 1.536(4) . ?
C30 C31 1.507(5) . ?
C33 C34 1.520(5) . ?
C34 C35 1.509(5) . ?
C37 C42 1.401(5) . ?
C37 C38 1.412(4) . ?
C38 C39 1.386(5) . ?
C39 C40 1.382(5) . ?
C40 C41 1.381(5) . ?
C41 C42 1.384(5) . ?
C43 C44 1.399(5) . ?
C43 C48 1.406(5) . ?
C44 C45 1.387(5) . ?
C45 C46 1.378(5) . ?
C46 C47 1.375(5) . ?
C47 C48 1.393(5) . ?
C49 C50 1.399(5) . ?
C49 C54 1.400(5) . ?
C50 C51 1.389(5) . ?
C51 C52 1.375(6) . ?
C52 C53 1.374(6) . ?
C53 C54 1.395(5) . ?
C55 C60 1.397(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.391(5) . ?
C57 C58 1.378(5) . ?
C58 C59 1.383(5) . ?
C59 C60 1.386(5) . ?
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
P4 Fe1 P1 C1 -107.8(3) . . . . ?
P2 Fe1 P1 C1 -27.51(12) . . . . ?
P3 Fe1 P1 C1 169.09(11) . . . . ?
Cl1 Fe1 P1 C1 70.76(12) . . . . ?
P4 Fe1 P1 C9 130.4(3) . . . . ?
P2 Fe1 P1 C9 -149.23(14) . . . . ?
P3 Fe1 P1 C9 47.37(14) . . . . ?
Cl1 Fe1 P1 C9 -50.96(14) . . . . ?
P4 Fe1 P1 C5 5.3(3) . . . . ?
P2 Fe1 P1 C5 85.59(12) . . . . ?
P3 Fe1 P1 C5 -77.81(12) . . . . ?
Cl1 Fe1 P1 C5 -176.14(12) . . . . ?
P4 Fe1 P2 C17 -70.62(14) . . . . ?
P1 Fe1 P2 C17 118.04(14) . . . . ?
P3 Fe1 P2 C17 -155.09(17) . . . . ?
Cl1 Fe1 P2 C17 23.03(14) . . . . ?
P4 Fe1 P2 C13 54.36(14) . . . . ?
P1 Fe1 P2 C13 -116.97(14) . . . . ?
P3 Fe1 P2 C13 -30.1(2) . . . . ?
Cl1 Fe1 P2 C13 148.01(14) . . . . ?
P4 Fe1 P2 C2 174.92(12) . . . . ?
P1 Fe1 P2 C2 3.59(12) . . . . ?
P3 Fe1 P2 C2 90.45(18) . . . . ?
Cl1 Fe1 P2 C2 -91.43(12) . . . . ?
P4 Fe1 P3 C21 -119.50(13) . . . . ?
P1 Fe1 P3 C21 51.75(13) . . . . ?
P2 Fe1 P3 C21 -33.14(19) . . . . ?
Cl1 Fe1 P3 C21 148.73(13) . . . . ?
P4 Fe1 P3 C25 114.73(13) . . . . ?
P1 Fe1 P3 C25 -74.02(13) . . . . ?
P2 Fe1 P3 C25 -158.92(17) . . . . ?
Cl1 Fe1 P3 C25 22.95(13) . . . . ?
P4 Fe1 P3 C3 1.79(13) . . . . ?
P1 Fe1 P3 C3 173.04(13) . . . . ?
P2 Fe1 P3 C3 88.14(18) . . . . ?
Cl1 Fe1 P3 C3 -89.99(13) . . . . ?
P1 Fe1 P4 C33 126.6(3) . . . . ?
P2 Fe1 P4 C33 47.25(15) . . . . ?
P3 Fe1 P4 C33 -149.32(15) . . . . ?
Cl1 Fe1 P4 C33 -52.01(15) . . . . ?
P1 Fe1 P4 C4 -111.1(3) . . . . ?
P2 Fe1 P4 C4 169.59(12) . . . . ?
P3 Fe1 P4 C4 -26.99(12) . . . . ?
Cl1 Fe1 P4 C4 70.32(12) . . . . ?
P1 Fe1 P4 C29 0.8(3) . . . . ?
P2 Fe1 P4 C29 -78.57(13) . . . . ?
P3 Fe1 P4 C29 84.86(13) . . . . ?
Cl1 Fe1 P4 C29 -177.83(13) . . . . ?
C9 P1 C1 C2 -174.4(2) . . . . ?
C5 P1 C1 C2 -66.6(3) . . . . ?
Fe1 P1 C1 C2 52.6(2) . . . . ?
P1 C1 C2 P2 -49.4(3) . . . . ?
C17 P2 C2 C1 -93.6(3) . . . . ?
C13 P2 C2 C1 155.3(2) . . . . ?
Fe1 P2 C2 C1 26.6(3) . . . . ?
C21 P3 C3 C4 160.4(2) . . . . ?
C25 P3 C3 C4 -90.0(3) . . . . ?
Fe1 P3 C3 C4 29.8(3) . . . . ?
P3 C3 C4 P4 -52.2(3) . . . . ?
C33 P4 C4 C3 -171.7(2) . . . . ?
C29 P4 C4 C3 -65.1(3) . . . . ?
Fe1 P4 C4 C3 53.6(2) . . . . ?
C1 P1 C5 C6 -43.9(3) . . . . ?
C9 P1 C5 C6 65.4(3) . . . . ?
Fe1 P1 C5 C6 -158.8(2) . . . . ?
P1 C5 C6 C7 179.8(2) . . . . ?
C8 O1 C7 C6 -171.3(4) . . . . ?
C5 C6 C7 O1 169.5(3) . . . . ?
C1 P1 C9 C10 -56.0(3) . . . . ?
C5 P1 C9 C10 -164.3(3) . . . . ?
Fe1 P1 C9 C10 66.4(3) . . . . ?
P1 C9 C10 C11 -171.3(3) . . . . ?
C12 O2 C11 C10 -71.9(5) . . . . ?
C9 C10 C11 O2 179.2(3) . . . . ?
C17 P2 C13 C14 177.6(3) . . . . ?
C2 P2 C13 C14 -73.6(3) . . . . ?
Fe1 P2 C13 C14 49.8(3) . . . . ?
P2 C13 C14 C15 -172.4(2) . . . . ?
C16 O3 C15 C14 -179.2(4) . . . . ?
C13 C14 C15 O3 65.2(4) . . . . ?
C13 P2 C17 C18 49.9(4) . . . . ?
C2 P2 C17 C18 -59.9(4) . . . . ?
Fe1 P2 C17 C18 -178.6(3) . . . . ?
P2 C17 C18 C19 -179.7(5) . . . . ?
C17 C18 C19 O4 -57.6(9) . . . . ?
C18 C19 O4 C20 -170.5(7) . . . . ?
C25 P3 C21 C22 178.9(2) . . . . ?
C3 P3 C21 C22 -73.8(3) . . . . ?
Fe1 P3 C21 C22 49.7(3) . . . . ?
P3 C21 C22 C23 -174.6(2) . . . . ?
C24 O5 C23 C22 -177.7(4) . . . . ?
C21 C22 C23 O5 63.1(4) . . . . ?
C21 P3 C25 C26 46.8(3) . . . . ?
C3 P3 C25 C26 -62.2(3) . . . . ?
Fe1 P3 C25 C26 -179.5(2) . . . . ?
P3 C25 C26 C27 162.3(3) . . . . ?
C25 C26 C27 O6 53.9(6) . . . . ?
C26 C27 O6 C28 -173.7(5) . . . . ?
C33 P4 C29 C30 60.7(3) . . . . ?
C4 P4 C29 C30 -47.8(3) . . . . ?
Fe1 P4 C29 C30 -161.8(2) . . . . ?
P4 C29 C30 C31 172.5(3) . . . . ?
C32 O7 C31 C30 -176.6(3) . . . . ?
C29 C30 C31 O7 -71.8(4) . . . . ?
C4 P4 C33 C34 -56.6(3) . . . . ?
C29 P4 C33 C34 -163.4(3) . . . . ?
Fe1 P4 C33 C34 66.4(3) . . . . ?
P4 C33 C34 C35 -178.8(3) . . . . ?
C36 O8 C35 C34 161.7(4) . . . . ?
C33 C34 C35 O8 -173.1(4) . . . . ?
C43 B1 C37 C42 28.2(4) . . . . ?
C49 B1 C37 C42 -94.5(3) . . . . ?
C55 B1 C37 C42 147.1(3) . . . . ?
C43 B1 C37 C38 -153.1(3) . . . . ?
C49 B1 C37 C38 84.2(4) . . . . ?
C55 B1 C37 C38 -34.3(4) . . . . ?
C42 C37 C38 C39 -1.7(5) . . . . ?
B1 C37 C38 C39 179.6(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 1.4(5) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C38 C37 C42 C41 2.1(5) . . . . ?
B1 C37 C42 C41 -179.2(3) . . . . ?
C37 B1 C43 C44 92.5(4) . . . . ?
C49 B1 C43 C44 -146.5(3) . . . . ?
C55 B1 C43 C44 -29.1(4) . . . . ?
C37 B1 C43 C48 -81.7(4) . . . . ?
C49 B1 C43 C48 39.4(5) . . . . ?
C55 B1 C43 C48 156.8(3) . . . . ?
C48 C43 C44 C45 1.4(5) . . . . ?
B1 C43 C44 C45 -173.2(3) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
C46 C47 C48 C43 -1.0(6) . . . . ?
C44 C43 C48 C47 -0.4(5) . . . . ?
B1 C43 C48 C47 174.2(3) . . . . ?
C37 B1 C49 C50 146.3(3) . . . . ?
C43 B1 C49 C50 26.5(5) . . . . ?
C55 B1 C49 C50 -91.8(4) . . . . ?
C37 B1 C49 C54 -40.5(4) . . . . ?
C43 B1 C49 C54 -160.3(3) . . . . ?
C55 B1 C49 C54 81.4(4) . . . . ?
C54 C49 C50 C51 0.4(5) . . . . ?
B1 C49 C50 C51 173.9(3) . . . . ?
C49 C50 C51 C52 -0.7(6) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C50 C49 C54 C53 0.1(5) . . . . ?
B1 C49 C54 C53 -173.6(3) . . . . ?
C37 B1 C55 C60 -27.1(4) . . . . ?
C43 B1 C55 C60 91.6(4) . . . . ?
C49 B1 C55 C60 -147.4(3) . . . . ?
C37 B1 C55 C56 155.4(3) . . . . ?
C43 B1 C55 C56 -85.9(4) . . . . ?
C49 B1 C55 C56 35.1(4) . . . . ?
C60 C55 C56 C57 1.9(5) . . . . ?
B1 C55 C56 C57 179.7(3) . . . . ?
C55 C56 C57 C58 0.1(5) . . . . ?
C56 C57 C58 C59 -1.7(5) . . . . ?
C57 C58 C59 C60 1.2(5) . . . . ?
C58 C59 C60 C55 0.9(5) . . . . ?
C56 C55 C60 C59 -2.4(5) . . . . ?
B1 C55 C60 C59 180.0(3) . . . . ?
