#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:48:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178793 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104776.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_4104776
loop_
_publ_author_name
'Caroline T. Saouma'
'Peter Müller'
'Jonas C. Peters'
_publ_section_title
;
 Characterization of Structurally Unusual Diiron NxHy Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10358
_journal_page_last               10359
_journal_paper_doi               10.1021/ja903967z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C110 H204 B2 Fe2 N4 O4 P6'
_chemical_formula_weight         1965.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.697(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.470(2)
_cell_length_b                   27.384(4)
_cell_length_c                   25.154(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.48
_cell_volume                     11321(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72933
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         8144
_refine_ls_number_restraints     3201
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0184P)²+150.9374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                5197
_reflns_number_total             8144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903967z_si_002_3.cif
_cod_data_source_block           08362
_cod_database_code               4104776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4849(3) 0.72611(16) 0.27636(19) 0.0303(11) Uani 1 1 d DU . .
H1 H 0.479(3) 0.7543(13) 0.294(2) 0.036 Uiso 1 1 d D . .
N2 N 0.5431(3) 0.63593(18) 0.2452(2) 0.0416(14) Uani 1 1 d DU . .
H2B H 0.548(4) 0.644(2) 0.2111(11) 0.050 Uiso 1 1 d D . .
H2C H 0.567(3) 0.6077(13) 0.252(2) 0.050 Uiso 1 1 d D . .
Fe1 Fe 0.59844(5) 0.69796(3) 0.27505(3) 0.0287(2) Uani 1 1 d U . .
P1 P 0.64631(9) 0.65937(5) 0.34909(7) 0.0313(4) Uani 1 1 d DU . .
C10 C 0.5644(9) 0.6522(8) 0.3952(6) 0.033(4) Uani 0.519(17) 1 d PDU A 1
H10C H 0.5498 0.6852 0.4075 0.040 Uiso 0.519(17) 1 calc PR A 1
H10D H 0.5161 0.6391 0.3745 0.040 Uiso 0.519(17) 1 calc PR A 1
C11 C 0.5800(9) 0.6195(6) 0.4453(5) 0.035(4) Uani 0.519(17) 1 d PDU A 1
H11B H 0.5977 0.5867 0.4329 0.042 Uiso 0.519(17) 1 calc PR A 1
C12 C 0.4993(8) 0.6127(5) 0.4704(5) 0.038(3) Uani 0.519(17) 1 d PDU A 1
H12C H 0.4590 0.5985 0.4438 0.045 Uiso 0.519(17) 1 calc PR A 1
H12D H 0.4787 0.6448 0.4816 0.045 Uiso 0.519(17) 1 calc PR A 1
C13 C 0.5098(8) 0.5787(6) 0.5188(6) 0.049(4) Uani 0.519(17) 1 d PDU A 1
H13C H 0.4574 0.5757 0.5357 0.059 Uiso 0.519(17) 1 calc PR A 1
H13D H 0.5262 0.5458 0.5071 0.059 Uiso 0.519(17) 1 calc PR A 1
C14 C 0.5743(7) 0.5988(6) 0.5590(5) 0.048(4) Uani 0.519(17) 1 d PDU A 1
H14C H 0.5555 0.6305 0.5728 0.057 Uiso 0.519(17) 1 calc PR A 1
H14D H 0.5815 0.5760 0.5894 0.057 Uiso 0.519(17) 1 calc PR A 1
C15 C 0.6550(8) 0.6061(6) 0.5350(6) 0.043(4) Uani 0.519(17) 1 d PDU A 1
H15C H 0.6775 0.5740 0.5255 0.051 Uiso 0.519(17) 1 calc PR A 1
H15D H 0.6938 0.6217 0.5615 0.051 Uiso 0.519(17) 1 calc PR A 1
C16 C 0.6455(10) 0.6383(6) 0.4850(6) 0.032(4) Uani 0.519(17) 1 d PDU A 1
H16C H 0.6318 0.6720 0.4955 0.038 Uiso 0.519(17) 1 calc PR A 1
H16D H 0.6979 0.6394 0.4678 0.038 Uiso 0.519(17) 1 calc PR A 1
C10A C 0.5748(10) 0.6609(9) 0.4041(6) 0.030(4) Uani 0.481(17) 1 d PDU A 2
H10A H 0.5706 0.6958 0.4137 0.035 Uiso 0.481(17) 1 calc PR A 2
H10B H 0.5211 0.6519 0.3869 0.035 Uiso 0.481(17) 1 calc PR A 2
C11A C 0.5796(9) 0.6335(6) 0.4581(5) 0.028(3) Uani 0.481(17) 1 d PDU A 2
H11A H 0.5915 0.5984 0.4508 0.034 Uiso 0.481(17) 1 calc PR A 2
C12A C 0.4988(8) 0.6355(6) 0.4862(5) 0.037(3) Uani 0.481(17) 1 d PDU A 2
H12A H 0.4851 0.6700 0.4931 0.045 Uiso 0.481(17) 1 calc PR A 2
H12B H 0.4547 0.6216 0.4622 0.045 Uiso 0.481(17) 1 calc PR A 2
C13A C 0.5030(8) 0.6071(7) 0.5395(5) 0.048(4) Uani 0.481(17) 1 d PDU A 2
H13A H 0.4507 0.6106 0.5564 0.058 Uiso 0.481(17) 1 calc PR A 2
H13B H 0.5118 0.5720 0.5325 0.058 Uiso 0.481(17) 1 calc PR A 2
C14A C 0.5718(7) 0.6263(6) 0.5770(5) 0.042(4) Uani 0.481(17) 1 d PDU A 2
H14A H 0.5600 0.6604 0.5872 0.050 Uiso 0.481(17) 1 calc PR A 2
H14B H 0.5761 0.6062 0.6098 0.050 Uiso 0.481(17) 1 calc PR A 2
C15A C 0.6514(8) 0.6245(6) 0.5501(6) 0.038(4) Uani 0.481(17) 1 d PDU A 2
H15A H 0.6657 0.5900 0.5434 0.046 Uiso 0.481(17) 1 calc PR A 2
H15B H 0.6951 0.6387 0.5742 0.046 Uiso 0.481(17) 1 calc PR A 2
C16A C 0.6471(10) 0.6525(7) 0.4974(6) 0.028(4) Uani 0.481(17) 1 d PDU A 2
H16A H 0.6373 0.6875 0.5045 0.033 Uiso 0.481(17) 1 calc PR A 2
H16B H 0.6999 0.6497 0.4810 0.033 Uiso 0.481(17) 1 calc PR A 2
C17 C 0.6713(15) 0.5941(4) 0.3326(8) 0.041(4) Uani 0.519(17) 1 d PDU A 1
H17C H 0.6191 0.5766 0.3252 0.049 Uiso 0.519(17) 1 calc PR A 1
H17D H 0.6993 0.5944 0.2989 0.049 Uiso 0.519(17) 1 calc PR A 1
C18 C 0.7240(11) 0.5629(5) 0.3735(8) 0.026(4) Uani 0.519(17) 1 d PDU A 1
H18B H 0.7258 0.5802 0.4086 0.031 Uiso 0.519(17) 1 calc PR A 1
C19 C 0.6865(10) 0.5124(6) 0.3812(7) 0.031(4) Uani 0.519(17) 1 d PDU A 1
H19C H 0.6835 0.4947 0.3468 0.038 Uiso 0.519(17) 1 calc PR A 1
H19D H 0.6304 0.5163 0.3925 0.038 Uiso 0.519(17) 1 calc PR A 1
C20 C 0.7364(11) 0.4822(6) 0.4230(8) 0.033(4) Uani 0.519(17) 1 d PDU A 1
H20C H 0.7368 0.4987 0.4581 0.039 Uiso 0.519(17) 1 calc PR A 1
H20D H 0.7111 0.4497 0.4265 0.039 Uiso 0.519(17) 1 calc PR A 1
C21 C 0.8236(11) 0.4762(6) 0.4068(8) 0.028(4) Uani 0.519(17) 1 d PDU A 1
H21C H 0.8561 0.4587 0.4353 0.034 Uiso 0.519(17) 1 calc PR A 1
H21D H 0.8235 0.4563 0.3739 0.034 Uiso 0.519(17) 1 calc PR A 1
C22 C 0.8625(10) 0.5255(7) 0.3971(8) 0.023(4) Uani 0.519(17) 1 d PDU A 1
H22C H 0.9168 0.5203 0.3832 0.028 Uiso 0.519(17) 1 calc PR A 1
H22D H 0.8704 0.5432 0.4313 0.028 Uiso 0.519(17) 1 calc PR A 1
C23 C 0.8113(11) 0.5567(7) 0.3577(8) 0.026(4) Uani 0.519(17) 1 d PDU A 1
H23C H 0.8105 0.5414 0.3220 0.031 Uiso 0.519(17) 1 calc PR A 1
H23D H 0.8368 0.5893 0.3552 0.031 Uiso 0.519(17) 1 calc PR A 1
C17A C 0.6582(16) 0.5916(4) 0.3449(8) 0.032(4) Uani 0.481(17) 1 d PDU A 2
H17A H 0.6028 0.5774 0.3425 0.038 Uiso 0.481(17) 1 calc PR A 2
H17B H 0.6822 0.5845 0.3107 0.038 Uiso 0.481(17) 1 calc PR A 2
C18A C 0.7091(12) 0.5628(5) 0.3892(8) 0.027(4) Uani 0.481(17) 1 d PDU A 2
H18A H 0.7116 0.5824 0.4228 0.032 Uiso 0.481(17) 1 calc PR A 2
C19A C 0.6669(11) 0.5138(6) 0.3994(7) 0.027(4) Uani 0.481(17) 1 d PDU A 2
H19A H 0.6126 0.5201 0.4126 0.032 Uiso 0.481(17) 1 calc PR A 2
H19B H 0.6591 0.4956 0.3654 0.032 Uiso 0.481(17) 1 calc PR A 2
C20A C 0.7162(11) 0.4823(7) 0.4400(8) 0.031(4) Uani 0.481(17) 1 d PDU A 2
H20A H 0.7211 0.4993 0.4748 0.037 Uiso 0.481(17) 1 calc PR A 2
H20B H 0.6878 0.4510 0.4449 0.037 Uiso 0.481(17) 1 calc PR A 2
C21A C 0.8008(12) 0.4726(7) 0.4210(9) 0.027(4) Uani 0.481(17) 1 d PDU A 2
H21A H 0.8326 0.4530 0.4481 0.032 Uiso 0.481(17) 1 calc PR A 2
H21B H 0.7959 0.4536 0.3875 0.032 Uiso 0.481(17) 1 calc PR A 2
C22A C 0.8452(11) 0.5204(8) 0.4118(9) 0.026(4) Uani 0.481(17) 1 d PDU A 2
H22A H 0.8982 0.5132 0.3971 0.031 Uiso 0.481(17) 1 calc PR A 2
H22B H 0.8559 0.5374 0.4462 0.031 Uiso 0.481(17) 1 calc PR A 2
C23A C 0.7954(12) 0.5539(7) 0.3731(8) 0.023(4) Uani 0.481(17) 1 d PDU A 2
H23A H 0.8237 0.5857 0.3711 0.027 Uiso 0.481(17) 1 calc PR A 2
H23B H 0.7929 0.5391 0.3372 0.027 Uiso 0.481(17) 1 calc PR A 2
P2 P 0.65047(9) 0.76718(5) 0.30903(6) 0.0254(3) Uani 1 1 d DU . .
C24 C 0.607(2) 0.7833(6) 0.3724(7) 0.024(3) Uani 0.56(3) 1 d PDU A 1
H24A H 0.5486 0.7738 0.3691 0.029 Uiso 0.56(3) 1 calc PR A 1
H24B H 0.6334 0.7622 0.4003 0.029 Uiso 0.56(3) 1 calc PR A 1
C25 C 0.6102(15) 0.8363(7) 0.3941(7) 0.029(4) Uani 0.56(3) 1 d PDU A 1
H25A H 0.6574 0.8538 0.3797 0.034 Uiso 0.56(3) 1 calc PR A 1
C26 C 0.5313(16) 0.8628(7) 0.3766(8) 0.033(4) Uani 0.56(3) 1 d PDU A 1
H26A H 0.4845 0.8445 0.3893 0.040 Uiso 0.56(3) 1 calc PR A 1
H26B H 0.5253 0.8640 0.3372 0.040 Uiso 0.56(3) 1 calc PR A 1
C27 C 0.5307(11) 0.9151(6) 0.3988(7) 0.036(4) Uani 0.56(3) 1 d PDU A 1
H27A H 0.5760 0.9340 0.3849 0.043 Uiso 0.56(3) 1 calc PR A 1
H27B H 0.4790 0.9314 0.3870 0.043 Uiso 0.56(3) 1 calc PR A 1
C28 C 0.5397(10) 0.9136(6) 0.4591(7) 0.043(4) Uani 0.56(3) 1 d PDU A 1
H28A H 0.4922 0.8967 0.4728 0.052 Uiso 0.56(3) 1 calc PR A 1
H28B H 0.5409 0.9474 0.4732 0.052 Uiso 0.56(3) 1 calc PR A 1
C29 C 0.6173(10) 0.8873(6) 0.4786(7) 0.039(4) Uani 0.56(3) 1 d PDU A 1
H29A H 0.6199 0.8850 0.5180 0.047 Uiso 0.56(3) 1 calc PR A 1
H29B H 0.6651 0.9061 0.4683 0.047 Uiso 0.56(3) 1 calc PR A 1
C30 C 0.6199(14) 0.8357(6) 0.4548(7) 0.032(4) Uani 0.56(3) 1 d PDU A 1
H30A H 0.6725 0.8202 0.4662 0.039 Uiso 0.56(3) 1 calc PR A 1
H30B H 0.5759 0.8158 0.4688 0.039 Uiso 0.56(3) 1 calc PR A 1
C24A C 0.605(3) 0.7776(8) 0.3737(9) 0.028(4) Uani 0.44(3) 1 d PDU A 2
H24C H 0.5474 0.7671 0.3687 0.033 Uiso 0.44(3) 1 calc PR A 2
H24D H 0.6319 0.7544 0.3993 0.033 Uiso 0.44(3) 1 calc PR A 2
C25A C 0.6042(18) 0.8275(8) 0.4023(8) 0.022(4) Uani 0.44(3) 1 d PDU A 2
H25B H 0.6504 0.8477 0.3904 0.026 Uiso 0.44(3) 1 calc PR A 2
C26A C 0.5246(19) 0.8547(9) 0.3885(9) 0.028(5) Uani 0.44(3) 1 d PDU A 2
H26C H 0.4785 0.8341 0.3982 0.033 Uiso 0.44(3) 1 calc PR A 2
H26D H 0.5188 0.8602 0.3495 0.033 Uiso 0.44(3) 1 calc PR A 2
C27A C 0.5204(14) 0.9041(8) 0.4171(9) 0.033(4) Uani 0.44(3) 1 d PDU A 2
H27C H 0.5628 0.9261 0.4046 0.040 Uiso 0.44(3) 1 calc PR A 2
H27D H 0.4667 0.9193 0.4083 0.040 Uiso 0.44(3) 1 calc PR A 2
C28A C 0.5328(13) 0.8976(8) 0.4768(8) 0.042(5) Uani 0.44(3) 1 d PDU A 2
H28C H 0.5347 0.9302 0.4940 0.051 Uiso 0.44(3) 1 calc PR A 2
H28D H 0.4857 0.8797 0.4898 0.051 Uiso 0.44(3) 1 calc PR A 2
C29A C 0.6100(13) 0.8702(7) 0.4930(8) 0.038(4) Uani 0.44(3) 1 d PDU A 2
H29C H 0.6122 0.8636 0.5318 0.045 Uiso 0.44(3) 1 calc PR A 2
H29D H 0.6576 0.8905 0.4856 0.045 Uiso 0.44(3) 1 calc PR A 2
C30A C 0.6144(16) 0.8215(7) 0.4627(8) 0.026(4) Uani 0.44(3) 1 d PDU A 2
H30C H 0.6676 0.8059 0.4722 0.032 Uiso 0.44(3) 1 calc PR A 2
H30D H 0.5713 0.7995 0.4743 0.032 Uiso 0.44(3) 1 calc PR A 2
C31 C 0.6349(15) 0.8196(5) 0.2621(7) 0.024(3) Uani 0.56(3) 1 d PDU A 1
H31C H 0.6610 0.8100 0.2293 0.029 Uiso 0.56(3) 1 calc PR A 1
H31D H 0.5757 0.8209 0.2525 0.029 Uiso 0.56(3) 1 calc PR A 1
C32 C 0.6615(11) 0.8729(4) 0.2737(8) 0.025(3) Uani 0.56(3) 1 d PDU A 1
H32B H 0.6340 0.8843 0.3059 0.030 Uiso 0.56(3) 1 calc PR A 1
C33 C 0.7531(11) 0.8797(6) 0.2847(9) 0.032(4) Uani 0.56(3) 1 d PDU A 1
H33C H 0.7817 0.8670 0.2541 0.039 Uiso 0.56(3) 1 calc PR A 1
H33D H 0.7716 0.8607 0.3167 0.039 Uiso 0.56(3) 1 calc PR A 1
C34 C 0.7749(10) 0.9336(6) 0.2934(7) 0.039(4) Uani 0.56(3) 1 d PDU A 1
H34C H 0.7503 0.9456 0.3258 0.047 Uiso 0.56(3) 1 calc PR A 1
H34D H 0.8347 0.9370 0.2990 0.047 Uiso 0.56(3) 1 calc PR A 1
C35 C 0.7444(9) 0.9643(5) 0.2458(8) 0.041(4) Uani 0.56(3) 1 d PDU A 1
H35C H 0.7579 0.9991 0.2526 0.050 Uiso 0.56(3) 1 calc PR A 1
H35D H 0.7718 0.9538 0.2138 0.050 Uiso 0.56(3) 1 calc PR A 1
C36 C 0.6532(9) 0.9586(5) 0.2360(8) 0.038(4) Uani 0.56(3) 1 d PDU A 1
H36C H 0.6341 0.9782 0.2045 0.045 Uiso 0.56(3) 1 calc PR A 1
H36D H 0.6257 0.9708 0.2672 0.045 Uiso 0.56(3) 1 calc PR A 1
C37 C 0.6310(11) 0.9048(5) 0.2263(8) 0.033(4) Uani 0.56(3) 1 d PDU A 1
H37C H 0.6556 0.8932 0.1937 0.040 Uiso 0.56(3) 1 calc PR A 1
H37D H 0.5712 0.9016 0.2207 0.040 Uiso 0.56(3) 1 calc PR A 1
C31A C 0.6224(17) 0.8241(5) 0.2710(9) 0.022(4) Uani 0.44(3) 1 d PDU A 2
H31A H 0.6414 0.8187 0.2349 0.027 Uiso 0.44(3) 1 calc PR A 2
H31B H 0.5622 0.8240 0.2669 0.027 Uiso 0.44(3) 1 calc PR A 2
C32A C 0.6462(14) 0.8770(5) 0.2855(10) 0.028(5) Uani 0.44(3) 1 d PDU A 2
H32A H 0.6179 0.8858 0.3181 0.034 Uiso 0.44(3) 1 calc PR A 2
C33A C 0.7372(14) 0.8861(6) 0.2977(11) 0.030(5) Uani 0.44(3) 1 d PDU A 2
H33A H 0.7673 0.8781 0.2660 0.036 Uiso 0.44(3) 1 calc PR A 2
H33B H 0.7577 0.8647 0.3273 0.036 Uiso 0.44(3) 1 calc PR A 2
C34A C 0.7524(14) 0.9399(6) 0.3131(8) 0.034(5) Uani 0.44(3) 1 d PDU A 2
H34A H 0.7251 0.9475 0.3461 0.041 Uiso 0.44(3) 1 calc PR A 2
H34B H 0.8115 0.9456 0.3202 0.041 Uiso 0.44(3) 1 calc PR A 2
C35A C 0.7196(12) 0.9735(6) 0.2684(9) 0.036(4) Uani 0.44(3) 1 d PDU A 2
H35A H 0.7285 1.0079 0.2793 0.043 Uiso 0.44(3) 1 calc PR A 2
H35B H 0.7500 0.9676 0.2363 0.043 Uiso 0.44(3) 1 calc PR A 2
C36A C 0.6295(12) 0.9651(6) 0.2549(9) 0.034(4) Uani 0.44(3) 1 d PDU A 2
H36A H 0.6109 0.9860 0.2244 0.041 Uiso 0.44(3) 1 calc PR A 2
H36B H 0.5982 0.9741 0.2857 0.041 Uiso 0.44(3) 1 calc PR A 2
C37A C 0.6147(14) 0.9116(6) 0.2407(9) 0.030(5) Uani 0.44(3) 1 d PDU A 2
H37A H 0.6420 0.9038 0.2079 0.036 Uiso 0.44(3) 1 calc PR A 2
H37B H 0.5556 0.9062 0.2333 0.036 Uiso 0.44(3) 1 calc PR A 2
P3 P 0.71249(10) 0.68529(6) 0.23572(7) 0.0376(4) Uani 1 1 d DU . .
C38 C 0.7488(4) 0.7340(2) 0.1919(2) 0.0399(13) Uani 1 1 d DU A .
H38A H 0.7681 0.7610 0.2157 0.048 Uiso 1 1 calc R . .
H38B H 0.7975 0.7209 0.1758 0.048 Uiso 1 1 calc R . .
C39 C 0.6961(4) 0.7575(2) 0.1464(2) 0.0367(13) Uani 1 1 d DU . .
H39 H 0.6429 0.7669 0.1604 0.044 Uiso 1 1 calc R A .
C40 C 0.6791(4) 0.7243(2) 0.0982(2) 0.0391(15) Uani 1 1 d DU A .
H40A H 0.7313 0.7120 0.0861 0.047 Uiso 1 1 calc R . .
H40B H 0.6469 0.6958 0.1089 0.047 Uiso 1 1 calc R . .
C41 C 0.6329(4) 0.7505(2) 0.0524(2) 0.0411(15) Uani 1 1 d DU . .
H41A H 0.5783 0.7597 0.0632 0.049 Uiso 1 1 calc R A .
H41B H 0.6257 0.7281 0.0215 0.049 Uiso 1 1 calc R . .
C42 C 0.6781(4) 0.7965(2) 0.0357(2) 0.0450(16) Uani 1 1 d DU A .
H42A H 0.7300 0.7869 0.0208 0.054 Uiso 1 1 calc R . .
H42B H 0.6447 0.8138 0.0075 0.054 Uiso 1 1 calc R . .
C43 C 0.6954(4) 0.8304(2) 0.0826(3) 0.0462(16) Uani 1 1 d DU . .
H43A H 0.6435 0.8440 0.0938 0.055 Uiso 1 1 calc R A .
H43B H 0.7295 0.8579 0.0716 0.055 Uiso 1 1 calc R . .
C44 C 0.7389(4) 0.8042(2) 0.1295(2) 0.0470(15) Uani 1 1 d DU A .
H44A H 0.7440 0.8268 0.1602 0.056 Uiso 1 1 calc R . .
H44B H 0.7946 0.7957 0.1199 0.056 Uiso 1 1 calc R . .
C45 C 0.7253(10) 0.6320(8) 0.1902(9) 0.044(3) Uani 0.494(19) 1 d PDU A 1
H45A H 0.7245 0.6022 0.2125 0.053 Uiso 0.494(19) 1 calc PR A 1
H45B H 0.6759 0.6308 0.1656 0.053 Uiso 0.494(19) 1 calc PR A 1
C46 C 0.7994(9) 0.6272(6) 0.1555(6) 0.040(4) Uani 0.494(19) 1 d PDU A 1
H46A H 0.8127 0.6604 0.1420 0.048 Uiso 0.494(19) 1 calc PR A 1
C47 C 0.8748(8) 0.6072(6) 0.1864(5) 0.039(3) Uani 0.494(19) 1 d PDU A 1
H47A H 0.8925 0.6309 0.2146 0.047 Uiso 0.494(19) 1 calc PR A 1
H47B H 0.8601 0.5765 0.2042 0.047 Uiso 0.494(19) 1 calc PR A 1
C48 C 0.9459(9) 0.5971(7) 0.1522(5) 0.053(4) Uani 0.494(19) 1 d PDU A 1
H48A H 0.9901 0.5812 0.1743 0.063 Uiso 0.494(19) 1 calc PR A 1
H48B H 0.9670 0.6285 0.1393 0.063 Uiso 0.494(19) 1 calc PR A 1
C49 C 0.9219(11) 0.5647(7) 0.1046(6) 0.057(4) Uani 0.494(19) 1 d PDU A 1
H49A H 0.9681 0.5620 0.0815 0.068 Uiso 0.494(19) 1 calc PR A 1
H49B H 0.9089 0.5315 0.1172 0.068 Uiso 0.494(19) 1 calc PR A 1
C50 C 0.8484(10) 0.5857(7) 0.0728(6) 0.053(4) Uani 0.494(19) 1 d PDU A 1
H50A H 0.8312 0.5627 0.0438 0.063 Uiso 0.494(19) 1 calc PR A 1
H50B H 0.8639 0.6168 0.0564 0.063 Uiso 0.494(19) 1 calc PR A 1
C51 C 0.7774(10) 0.5946(7) 0.1074(6) 0.045(4) Uani 0.494(19) 1 d PDU A 1
H51A H 0.7576 0.5628 0.1201 0.054 Uiso 0.494(19) 1 calc PR A 1
H51B H 0.7324 0.6100 0.0854 0.054 Uiso 0.494(19) 1 calc PR A 1
C45A C 0.7048(10) 0.6288(6) 0.1929(8) 0.041(3) Uani 0.506(19) 1 d PDU A 2
H45C H 0.6929 0.6012 0.2166 0.050 Uiso 0.506(19) 1 calc PR A 2
H45D H 0.6564 0.6329 0.1679 0.050 Uiso 0.506(19) 1 calc PR A 2
C46A C 0.7756(9) 0.6125(6) 0.1595(6) 0.039(4) Uani 0.506(19) 1 d PDU A 2
H46B H 0.8018 0.6430 0.1469 0.046 Uiso 0.506(19) 1 calc PR A 2
C47A C 0.8425(11) 0.5832(7) 0.1901(5) 0.054(4) Uani 0.506(19) 1 d PDU A 2
H47C H 0.8188 0.5528 0.2037 0.065 Uiso 0.506(19) 1 calc PR A 2
H47D H 0.8643 0.6025 0.2211 0.065 Uiso 0.506(19) 1 calc PR A 2
C48A C 0.9122(10) 0.5702(7) 0.1550(5) 0.056(4) Uani 0.506(19) 1 d PDU A 2
H48C H 0.9409 0.6004 0.1457 0.067 Uiso 0.506(19) 1 calc PR A 2
H48D H 0.9517 0.5490 0.1755 0.067 Uiso 0.506(19) 1 calc PR A 2
C49A C 0.8820(11) 0.5440(6) 0.1041(6) 0.058(4) Uani 0.506(19) 1 d PDU A 2
H49C H 0.9279 0.5392 0.0810 0.070 Uiso 0.506(19) 1 calc PR A 2
H49D H 0.8605 0.5114 0.1130 0.070 Uiso 0.506(19) 1 calc PR A 2
C50A C 0.8156(10) 0.5738(7) 0.0746(6) 0.055(4) Uani 0.506(19) 1 d PDU A 2
H50C H 0.7948 0.5556 0.0425 0.066 Uiso 0.506(19) 1 calc PR A 2
H50D H 0.8389 0.6050 0.0628 0.066 Uiso 0.506(19) 1 calc PR A 2
C51A C 0.7450(10) 0.5844(8) 0.1097(6) 0.053(5) Uani 0.506(19) 1 d PDU A 2
H51C H 0.7030 0.6039 0.0894 0.064 Uiso 0.506(19) 1 calc PR A 2
H51D H 0.7199 0.5533 0.1202 0.064 Uiso 0.506(19) 1 calc PR A 2
C7 C 0.7427(3) 0.68177(19) 0.3801(2) 0.0268(11) Uani 1 1 d U A .
H7A H 0.7314 0.7044 0.4095 0.032 Uiso 1 1 calc R . .
H7B H 0.7741 0.6539 0.3957 0.032 Uiso 1 1 calc R . .
C8 C 0.7585(3) 0.7670(2) 0.3275(2) 0.0291(12) Uani 1 1 d U A .
H8A H 0.7873 0.7834 0.2992 0.035 Uiso 1 1 calc R . .
H8B H 0.7685 0.7861 0.3607 0.035 Uiso 1 1 calc R . .
C9 C 0.8019(4) 0.6800(3) 0.2815(2) 0.0410(14) Uani 1 1 d U A .
H9A H 0.8106 0.6451 0.2901 0.049 Uiso 1 1 calc R . .
H9B H 0.8498 0.6914 0.2630 0.049 Uiso 1 1 calc R . .
B1 B 0.7983(4) 0.7104(2) 0.3373(3) 0.0286(12) Uani 1 1 d DU . .
C1 C 0.8905(6) 0.7199(3) 0.3665(4) 0.031(3) Uani 0.494(9) 1 d PDU A 1
C2 C 0.9614(6) 0.7011(5) 0.3487(5) 0.038(3) Uani 0.494(9) 1 d PDU A 1
H2 H 0.9575 0.6821 0.3170 0.046 Uiso 0.494(9) 1 calc PR A 1
C3 C 1.0379(7) 0.7081(5) 0.3736(6) 0.047(4) Uani 0.494(9) 1 d PDU A 1
H3 H 1.0836 0.6924 0.3599 0.057 Uiso 0.494(9) 1 calc PR A 1
C4 C 1.0486(8) 0.7374(7) 0.4181(6) 0.040(4) Uani 0.494(9) 1 d PDU A 1
H4 H 1.1011 0.7437 0.4346 0.048 Uiso 0.494(9) 1 calc PR A 1
C5 C 0.9798(7) 0.7572(5) 0.4375(5) 0.038(3) Uani 0.494(9) 1 d PDU A 1
H5 H 0.9844 0.7763 0.4691 0.045 Uiso 0.494(9) 1 calc PR A 1
C6 C 0.9039(7) 0.7498(5) 0.4118(5) 0.040(3) Uani 0.494(9) 1 d PDU A 1
H6 H 0.8584 0.7658 0.4255 0.048 Uiso 0.494(9) 1 calc PR A 1
C1A C 0.8918(6) 0.7193(3) 0.3617(4) 0.028(3) Uani 0.506(9) 1 d PDU A 2
C2A C 0.9519(6) 0.7337(5) 0.3293(5) 0.036(3) Uani 0.506(9) 1 d PDU A 2
H2A H 0.9391 0.7366 0.2920 0.044 Uiso 0.506(9) 1 calc PR A 2
C3A C 1.0301(6) 0.7439(5) 0.3494(5) 0.041(3) Uani 0.506(9) 1 d PDU A 2
H3A H 1.0690 0.7552 0.3260 0.049 Uiso 0.506(9) 1 calc PR A 2
C4A C 1.0527(9) 0.7381(7) 0.4028(5) 0.038(4) Uani 0.506(9) 1 d PDU A 2
H4A H 1.1067 0.7445 0.4165 0.046 Uiso 0.506(9) 1 calc PR A 2
C5A C 0.9937(7) 0.7225(5) 0.4356(5) 0.043(3) Uani 0.506(9) 1 d PDU A 2
H5A H 1.0071 0.7193 0.4728 0.051 Uiso 0.506(9) 1 calc PR A 2
C6A C 0.9147(7) 0.7114(5) 0.4154(4) 0.041(3) Uani 0.506(9) 1 d PDU A 2
H6A H 0.8765 0.6984 0.4383 0.049 Uiso 0.506(9) 1 calc PR A 2
C1S C -0.1017(9) 0.1142(5) 0.6406(5) 0.055(4) Uani 0.50 1 d PDU B -1
H1S1 H -0.1537 0.0970 0.6418 0.082 Uiso 0.50 1 calc PR B -1
H1S2 H -0.0618 0.0928 0.6251 0.082 Uiso 0.50 1 calc PR B -1
H1S3 H -0.1092 0.1437 0.6187 0.082 Uiso 0.50 1 calc PR B -1
O1S O -0.0731(9) 0.1275(6) 0.6930(5) 0.061(4) Uani 0.50 1 d PDU B -1
C2S C 0.0014(9) 0.1528(6) 0.6924(5) 0.078(5) Uani 0.50 1 d PDU B -1
H2S1 H -0.0083 0.1854 0.6762 0.094 Uiso 0.50 1 calc PR B -1
H2S2 H 0.0386 0.1347 0.6701 0.094 Uiso 0.50 1 calc PR B -1
C3S C 0.0391(9) 0.1586(4) 0.7444(6) 0.071(4) Uani 0.50 1 d PDU B -1
H3S1 H 0.0869 0.1804 0.7431 0.086 Uiso 0.50 1 calc PR B -1
H3S2 H 0.0003 0.1739 0.7679 0.086 Uiso 0.50 1 calc PR B -1
O2S O 0.0640(7) 0.1128(3) 0.7653(5) 0.072(3) Uani 0.50 1 d PDU B -1
C4S C 0.0876(17) 0.1159(11) 0.8202(7) 0.093(10) Uani 0.50 1 d PDU B -1
H4S1 H 0.1051 0.0836 0.8334 0.140 Uiso 0.50 1 calc PR B -1
H4S2 H 0.0413 0.1270 0.8397 0.140 Uiso 0.50 1 calc PR B -1
H4S3 H 0.1326 0.1391 0.8257 0.140 Uiso 0.50 1 calc PR B -1
C1T C 0.5715(11) 0.5370(6) 0.1387(6) 0.050(4) Uani 0.50 1 d PDU C -1
H1T1 H 0.5738 0.5700 0.1237 0.075 Uiso 0.50 1 calc PR C -1
H1T2 H 0.5412 0.5155 0.1133 0.075 Uiso 0.50 1 calc PR C -1
H1T3 H 0.6269 0.5244 0.1456 0.075 Uiso 0.50 1 calc PR C -1
O1T O 0.5319(9) 0.5385(4) 0.1868(6) 0.055(4) Uani 0.50 1 d PDU C -1
C2T C 0.5255(10) 0.4924(4) 0.2111(5) 0.052(3) Uani 0.50 1 d PDU C -1
H2T1 H 0.5800 0.4819 0.2257 0.063 Uiso 0.50 1 calc PR C -1
H2T2 H 0.5060 0.4682 0.1840 0.063 Uiso 0.50 1 calc PR C -1
C3T C 0.4713(10) 0.4933(4) 0.2529(6) 0.063(5) Uani 0.50 1 d PDU C -1
H3T1 H 0.4158 0.5008 0.2378 0.075 Uiso 0.50 1 calc PR C -1
H3T2 H 0.4699 0.4605 0.2694 0.075 Uiso 0.50 1 calc PR C -1
O2T O 0.4939(9) 0.5279(5) 0.2925(5) 0.064(4) Uani 0.50 1 d PDU C -1
C4T C 0.4513(13) 0.5226(7) 0.3390(7) 0.055(4) Uani 0.50 1 d PDU C -1
H4T1 H 0.4699 0.5473 0.3651 0.083 Uiso 0.50 1 calc PR C -1
H4T2 H 0.4614 0.4900 0.3540 0.083 Uiso 0.50 1 calc PR C -1
H4T3 H 0.3929 0.5267 0.3301 0.083 Uiso 0.50 1 calc PR C -1
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'
N N 0.0061 0.0033 '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'
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
N1 N1 Fe1 70.5(3) 2_655 2_655
N1 N1 Fe1 67.2(3) 2_655 .
Fe1 N1 Fe1 116.3(2) 2_655 .
N1 N1 H1 121(4) 2_655 .
Fe1 N1 H1 124(4) 2_655 .
Fe1 N1 H1 118(4) . .
N2 N2 Fe1 110.8(3) 2_655 .
N2 N2 H2B 108(4) 2_655 .
Fe1 N2 H2B 94(4) . .
N2 N2 H2C 114(4) 2_655 .
Fe1 N2 H2C 118(4) . .
H2B N2 H2C 110(6) . .
N1 Fe1 N1 42.3(3) 2_655 .
N1 Fe1 N2 79.07(19) 2_655 .
N1 Fe1 N2 86.1(2) . .
N1 Fe1 P3 110.04(16) 2_655 .
N1 Fe1 P3 151.78(15) . .
N2 Fe1 P3 94.40(18) . .
N1 Fe1 P2 98.77(14) 2_655 .
N1 Fe1 P2 90.15(14) . .
N2 Fe1 P2 176.15(17) . .
P3 Fe1 P2 89.33(7) . .
N1 Fe1 P1 156.73(16) 2_655 .
N1 Fe1 P1 116.23(15) . .
N2 Fe1 P1 92.17(16) . .
P3 Fe1 P1 91.97(7) . .
P2 Fe1 P1 88.64(6) . .
C7 P1 C10 114.6(7) . .
C7 P1 C17A 105.4(8) . .
C10 P1 C17A 90.8(12) . .
C7 P1 C10A 104.3(7) . .
C10 P1 C10A 11.1(13) . .
C17A P1 C10A 97.9(8) . .
C7 P1 C17 102.5(8) . .
C10 P1 C17 102.5(9) . .
C17A P1 C17 12.0(13) . .
C10A P1 C17 109.8(12) . .
C7 P1 Fe1 116.48(19) . .
C10 P1 Fe1 109.9(5) . .
C17A P1 Fe1 117.0(6) . .
C10A P1 Fe1 113.5(5) . .
C17 P1 Fe1 109.5(6) . .
C11 C10 P1 118.8(10) . .
C11 C10 H10C 107.6 . .
P1 C10 H10C 107.6 . .
C11 C10 H10D 107.6 . .
P1 C10 H10D 107.6 . .
H10C C10 H10D 107.0 . .
C16 C11 C12 111.9(10) . .
C16 C11 C10 114.3(10) . .
C12 C11 C10 107.8(9) . .
C16 C11 H11B 107.5 . .
C12 C11 H11B 107.5 . .
C10 C11 H11B 107.5 . .
C11 C12 C13 110.4(9) . .
C11 C12 H12C 109.6 . .
C13 C12 H12C 109.6 . .
C11 C12 H12D 109.6 . .
C13 C12 H12D 109.6 . .
H12C C12 H12D 108.1 . .
C14 C13 C12 110.3(9) . .
C14 C13 H13C 109.6 . .
C12 C13 H13C 109.6 . .
C14 C13 H13D 109.6 . .
C12 C13 H13D 109.6 . .
H13C C13 H13D 108.1 . .
C15 C14 C13 112.1(10) . .
C15 C14 H14C 109.2 . .
C13 C14 H14C 109.2 . .
C15 C14 H14D 109.2 . .
C13 C14 H14D 109.2 . .
H14C C14 H14D 107.9 . .
C14 C15 C16 111.0(10) . .
C14 C15 H15C 109.4 . .
C16 C15 H15C 109.4 . .
C14 C15 H15D 109.4 . .
C16 C15 H15D 109.4 . .
H15C C15 H15D 108.0 . .
C11 C16 C15 112.1(9) . .
C11 C16 H16C 109.2 . .
C15 C16 H16C 109.2 . .
C11 C16 H16D 109.2 . .
C15 C16 H16D 109.2 . .
H16C C16 H16D 107.9 . .
C11A C10A P1 129.6(11) . .
C11A C10A H10A 104.9 . .
P1 C10A H10A 104.9 . .
C11A C10A H10B 104.9 . .
P1 C10A H10B 104.9 . .
H10A C10A H10B 105.8 . .
C16A C11A C12A 107.7(10) . .
C16A C11A C10A 113.2(10) . .
C12A C11A C10A 112.7(10) . .
C16A C11A H11A 107.7 . .
C12A C11A H11A 107.7 . .
C10A C11A H11A 107.7 . .
C13A C12A C11A 112.7(10) . .
C13A C12A H12A 109.0 . .
C11A C12A H12A 109.0 . .
C13A C12A H12B 109.0 . .
C11A C12A H12B 109.0 . .
H12A C12A H12B 107.8 . .
C14A C13A C12A 110.8(9) . .
C14A C13A H13A 109.5 . .
C12A C13A H13A 109.5 . .
C14A C13A H13B 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 108.1 . .
C15A C14A C13A 110.1(10) . .
C15A C14A H14A 109.6 . .
C13A C14A H14A 109.6 . .
C15A C14A H14B 109.6 . .
C13A C14A H14B 109.6 . .
H14A C14A H14B 108.2 . .
C14A C15A C16A 112.2(10) . .
C14A C15A H15A 109.2 . .
C16A C15A H15A 109.2 . .
C14A C15A H15B 109.2 . .
C16A C15A H15B 109.2 . .
H15A C15A H15B 107.9 . .
C11A C16A C15A 112.3(10) . .
C11A C16A H16A 109.1 . .
C15A C16A H16A 109.1 . .
C11A C16A H16B 109.1 . .
C15A C16A H16B 109.1 . .
H16A C16A H16B 107.9 . .
C18 C17 P1 119.6(11) . .
C18 C17 H17C 107.4 . .
P1 C17 H17C 107.4 . .
C18 C17 H17D 107.4 . .
P1 C17 H17D 107.4 . .
H17C C17 H17D 107.0 . .
C23 C18 C19 109.1(9) . .
C23 C18 C17 112.4(11) . .
C19 C18 C17 111.5(10) . .
C23 C18 H18B 107.9 . .
C19 C18 H18B 107.9 . .
C17 C18 H18B 107.9 . .
C18 C19 C20 111.8(10) . .
C18 C19 H19C 109.3 . .
C20 C19 H19C 109.3 . .
C18 C19 H19D 109.3 . .
C20 C19 H19D 109.3 . .
H19C C19 H19D 107.9 . .
C21 C20 C19 110.2(10) . .
C21 C20 H20C 109.6 . .
C19 C20 H20C 109.6 . .
C21 C20 H20D 109.6 . .
C19 C20 H20D 109.6 . .
H20C C20 H20D 108.1 . .
C22 C21 C20 111.2(9) . .
C22 C21 H21C 109.4 . .
C20 C21 H21C 109.4 . .
C22 C21 H21D 109.4 . .
C20 C21 H21D 109.4 . .
H21C C21 H21D 108.0 . .
C21 C22 C23 112.4(10) . .
C21 C22 H22C 109.1 . .
C23 C22 H22C 109.1 . .
C21 C22 H22D 109.1 . .
C23 C22 H22D 109.1 . .
H22C C22 H22D 107.9 . .
C22 C23 C18 112.6(10) . .
C22 C23 H23C 109.1 . .
C18 C23 H23C 109.1 . .
C22 C23 H23D 109.1 . .
C18 C23 H23D 109.1 . .
H23C C23 H23D 107.8 . .
C18A C17A P1 120.9(11) . .
C18A C17A H17A 107.1 . .
P1 C17A H17A 107.1 . .
C18A C17A H17B 107.1 . .
P1 C17A H17B 107.1 . .
H17A C17A H17B 106.8 . .
C23A C18A C19A 110.1(10) . .
C23A C18A C17A 111.0(11) . .
C19A C18A C17A 109.4(10) . .
C23A C18A H18A 108.8 . .
C19A C18A H18A 108.8 . .
C17A C18A H18A 108.8 . .
C20A C19A C18A 112.1(10) . .
C20A C19A H19A 109.2 . .
C18A C19A H19A 109.2 . .
C20A C19A H19B 109.2 . .
C18A C19A H19B 109.2 . .
H19A C19A H19B 107.9 . .
C21A C20A C19A 110.2(10) . .
C21A C20A H20A 109.6 . .
C19A C20A H20A 109.6 . .
C21A C20A H20B 109.6 . .
C19A C20A H20B 109.6 . .
H20A C20A H20B 108.1 . .
C22A C21A C20A 110.8(10) . .
C22A C21A H21A 109.5 . .
C20A C21A H21A 109.5 . .
C22A C21A H21B 109.5 . .
C20A C21A H21B 109.5 . .
H21A C21A H21B 108.1 . .
C21A C22A C23A 111.6(10) . .
C21A C22A H22A 109.3 . .
C23A C22A H22A 109.3 . .
C21A C22A H22B 109.3 . .
C23A C22A H22B 109.3 . .
H22A C22A H22B 108.0 . .
C18A C23A C22A 113.4(10) . .
C18A C23A H23A 108.9 . .
C22A C23A H23A 108.9 . .
C18A C23A H23B 108.9 . .
C22A C23A H23B 108.9 . .
H23A C23A H23B 107.7 . .
C8 P2 C24 102.2(11) . .
C8 P2 C24A 102.8(15) . .
C24 P2 C24A 5.1(12) . .
C8 P2 C31 105.0(7) . .
C24 P2 C31 108.5(8) . .
C24A P2 C31 112.9(13) . .
C8 P2 C31A 109.9(8) . .
C24 P2 C31A 98.3(13) . .
C24A P2 C31A 102.7(11) . .
C31 P2 C31A 10.4(15) . .
C8 P2 Fe1 116.31(19) . .
C24 P2 Fe1 111.9(7) . .
C24A P2 Fe1 107.4(10) . .
C31 P2 Fe1 112.2(6) . .
C31A P2 Fe1 115.9(7) . .
C25 C24 P2 121.4(11) . .
C25 C24 H24A 107.0 . .
P2 C24 H24A 107.0 . .
C25 C24 H24B 107.0 . .
P2 C24 H24B 107.0 . .
H24A C24 H24B 106.7 . .
C30 C25 C26 109.0(10) . .
C30 C25 C24 110.0(11) . .
C26 C25 C24 109.3(11) . .
C30 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C25 C26 C27 111.3(11) . .
C25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 C26 109.7(10) . .
C28 C27 H27A 109.7 . .
C26 C27 H27A 109.7 . .
C28 C27 H27B 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C27 C28 C29 111.2(9) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 110.8(10) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C25 C30 C29 112.2(9) . .
C25 C30 H30A 109.2 . .
C29 C30 H30A 109.2 . .
C25 C30 H30B 109.2 . .
C29 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C25A C24A P2 124.0(14) . .
C25A C24A H24C 106.3 . .
P2 C24A H24C 106.3 . .
C25A C24A H24D 106.3 . .
P2 C24A H24D 106.3 . .
H24C C24A H24D 106.4 . .
C30A C25A C26A 108.5(11) . .
C30A C25A C24A 111.4(12) . .
C26A C25A C24A 110.9(14) . .
C30A C25A H25B 108.7 . .
C26A C25A H25B 108.7 . .
C24A C25A H25B 108.7 . .
C25A C26A C27A 112.7(12) . .
C25A C26A H26C 109.1 . .
C27A C26A H26C 109.1 . .
C25A C26A H26D 109.1 . .
C27A C26A H26D 109.1 . .
H26C C26A H26D 107.8 . .
C28A C27A C26A 110.8(11) . .
C28A C27A H27C 109.5 . .
C26A C27A H27C 109.5 . .
C28A C27A H27D 109.5 . .
C26A C27A H27D 109.5 . .
H27C C27A H27D 108.1 . .
C29A C28A C27A 112.5(11) . .
C29A C28A H28C 109.1 . .
C27A C28A H28C 109.1 . .
C29A C28A H28D 109.1 . .
C27A C28A H28D 109.1 . .
H28C C28A H28D 107.8 . .
C28A C29A C30A 111.3(11) . .
C28A C29A H29C 109.4 . .
C30A C29A H29C 109.4 . .
C28A C29A H29D 109.4 . .
C30A C29A H29D 109.4 . .
H29C C29A H29D 108.0 . .
C25A C30A C29A 113.2(11) . .
C25A C30A H30C 108.9 . .
C29A C30A H30C 108.9 . .
C25A C30A H30D 108.9 . .
C29A C30A H30D 108.9 . .
H30C C30A H30D 107.7 . .
C32 C31 P2 125.5(10) . .
C32 C31 H31C 105.9 . .
P2 C31 H31C 105.9 . .
C32 C31 H31D 105.9 . .
P2 C31 H31D 105.9 . .
H31C C31 H31D 106.3 . .
C33 C32 C37 109.8(10) . .
C33 C32 C31 114.4(11) . .
C37 C32 C31 108.4(10) . .
C33 C32 H32B 108.0 . .
C37 C32 H32B 108.0 . .
C31 C32 H32B 108.0 . .
C32 C33 C34 111.3(10) . .
C32 C33 H33C 109.4 . .
C34 C33 H33C 109.4 . .
C32 C33 H33D 109.4 . .
C34 C33 H33D 109.4 . .
H33C C33 H33D 108.0 . .
C35 C34 C33 110.9(10) . .
C35 C34 H34C 109.5 . .
C33 C34 H34C 109.5 . .
C35 C34 H34D 109.5 . .
C33 C34 H34D 109.5 . .
H34C C34 H34D 108.0 . .
C36 C35 C34 110.1(10) . .
C36 C35 H35C 109.6 . .
C34 C35 H35C 109.6 . .
C36 C35 H35D 109.6 . .
C34 C35 H35D 109.6 . .
H35C C35 H35D 108.1 . .
C35 C36 C37 110.4(10) . .
C35 C36 H36C 109.6 . .
C37 C36 H36C 109.6 . .
C35 C36 H36D 109.6 . .
C37 C36 H36D 109.6 . .
H36C C36 H36D 108.1 . .
C36 C37 C32 111.1(10) . .
C36 C37 H37C 109.4 . .
C32 C37 H37C 109.4 . .
C36 C37 H37D 109.4 . .
C32 C37 H37D 109.4 . .
H37C C37 H37D 108.0 . .
C32A C31A P2 127.8(12) . .
C32A C31A H31A 105.3 . .
P2 C31A H31A 105.3 . .
C32A C31A H31B 105.3 . .
P2 C31A H31B 105.3 . .
H31A C31A H31B 106.0 . .
C33A C32A C37A 109.0(12) . .
C33A C32A C31A 115.7(13) . .
C37A C32A C31A 109.9(12) . .
C33A C32A H32A 107.3 . .
C37A C32A H32A 107.3 . .
C31A C32A H32A 107.3 . .
C32A C33A C34A 110.4(12) . .
C32A C33A H33A 109.6 . .
C34A C33A H33A 109.6 . .
C32A C33A H33B 109.6 . .
C34A C33A H33B 109.6 . .
H33A C33A H33B 108.1 . .
C35A C34A C33A 110.3(11) . .
C35A C34A H34A 109.6 . .
C33A C34A H34A 109.6 . .
C35A C34A H34B 109.6 . .
C33A C34A H34B 109.6 . .
H34A C34A H34B 108.1 . .
C36A C35A C34A 111.7(11) . .
C36A C35A H35A 109.3 . .
C34A C35A H35A 109.3 . .
C36A C35A H35B 109.3 . .
C34A C35A H35B 109.3 . .
H35A C35A H35B 107.9 . .
C35A C36A C37A 109.7(12) . .
C35A C36A H36A 109.7 . .
C37A C36A H36A 109.7 . .
C35A C36A H36B 109.7 . .
C37A C36A H36B 109.7 . .
H36A C36A H36B 108.2 . .
C36A C37A C32A 112.4(11) . .
C36A C37A H37A 109.1 . .
C32A C37A H37A 109.1 . .
C36A C37A H37B 109.1 . .
C32A C37A H37B 109.1 . .
H37A C37A H37B 107.9 . .
C9 P3 C38 98.8(3) . .
C9 P3 C45 101.9(8) . .
C38 P3 C45 98.3(8) . .
C9 P3 C45A 108.6(6) . .
C38 P3 C45A 105.3(7) . .
C45 P3 C45A 11.0(8) . .
C9 P3 Fe1 114.1(2) . .
C38 P3 Fe1 118.0(2) . .
C45 P3 Fe1 121.9(5) . .
C45A P3 Fe1 110.9(5) . .
C39 C38 P3 123.8(4) . .
C39 C38 H38A 106.4 . .
P3 C38 H38A 106.4 . .
C39 C38 H38B 106.4 . .
P3 C38 H38B 106.4 . .
H38A C38 H38B 106.4 . .
C40 C39 C44 109.9(5) . .
C40 C39 C38 114.1(5) . .
C44 C39 C38 108.0(5) . .
C40 C39 H39 108.2 . .
C44 C39 H39 108.2 . .
C38 C39 H39 108.2 . .
C41 C40 C39 112.2(5) . .
C41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
C41 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C40 C41 C42 111.6(5) . .
C40 C41 H41A 109.3 . .
C42 C41 H41A 109.3 . .
C40 C41 H41B 109.3 . .
C42 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C43 C42 C41 111.2(5) . .
C43 C42 H42A 109.4 . .
C41 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C42 C43 C44 111.7(5) . .
C42 C43 H43A 109.3 . .
C44 C43 H43A 109.3 . .
C42 C43 H43B 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C43 C44 C39 114.1(5) . .
C43 C44 H44A 108.7 . .
C39 C44 H44A 108.7 . .
C43 C44 H44B 108.7 . .
C39 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C46 C45 P3 122.2(11) . .
C46 C45 H45A 106.8 . .
P3 C45 H45A 106.8 . .
C46 C45 H45B 106.8 . .
P3 C45 H45B 106.8 . .
H45A C45 H45B 106.6 . .
C47 C46 C51 109.8(10) . .
C47 C46 C45 112.8(12) . .
C51 C46 C45 109.9(10) . .
C47 C46 H46A 108.1 . .
C51 C46 H46A 108.1 . .
C45 C46 H46A 108.1 . .
C48 C47 C46 114.0(10) . .
C48 C47 H47A 108.8 . .
C46 C47 H47A 108.8 . .
C48 C47 H47B 108.8 . .
C46 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C47 C48 C49 112.4(10) . .
C47 C48 H48A 109.1 . .
C49 C48 H48A 109.1 . .
C47 C48 H48B 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.9 . .
C50 C49 C48 110.5(10) . .
C50 C49 H49A 109.6 . .
C48 C49 H49A 109.6 . .
C50 C49 H49B 109.6 . .
C48 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 112.1(11) . .
C49 C50 H50A 109.2 . .
C51 C50 H50A 109.2 . .
C49 C50 H50B 109.2 . .
C51 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C50 C51 C46 113.2(10) . .
C50 C51 H51A 108.9 . .
C46 C51 H51A 108.9 . .
C50 C51 H51B 108.9 . .
C46 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C46A C45A P3 121.5(11) . .
C46A C45A H45C 107.0 . .
P3 C45A H45C 107.0 . .
C46A C45A H45D 107.0 . .
P3 C45A H45D 107.0 . .
H45C C45A H45D 106.7 . .
C51A C46A C47A 109.7(10) . .
C51A C46A C45A 111.7(10) . .
C47A C46A C45A 114.9(11) . .
C51A C46A H46B 106.6 . .
C47A C46A H46B 106.6 . .
C45A C46A H46B 106.6 . .
C46A C47A C48A 112.0(10) . .
C46A C47A H47C 109.2 . .
C48A C47A H47C 109.2 . .
C46A C47A H47D 109.2 . .
C48A C47A H47D 109.2 . .
H47C C47A H47D 107.9 . .
C49A C48A C47A 112.2(10) . .
C49A C48A H48C 109.2 . .
C47A C48A H48C 109.2 . .
C49A C48A H48D 109.2 . .
C47A C48A H48D 109.2 . .
H48C C48A H48D 107.9 . .
C50A C49A C48A 110.1(10) . .
C50A C49A H49C 109.6 . .
C48A C49A H49C 109.6 . .
C50A C49A H49D 109.6 . .
C48A C49A H49D 109.6 . .
H49C C49A H49D 108.2 . .
C49A C50A C51A 111.7(11) . .
C49A C50A H50C 109.3 . .
C51A C50A H50C 109.3 . .
C49A C50A H50D 109.3 . .
C51A C50A H50D 109.3 . .
H50C C50A H50D 107.9 . .
C46A C51A C50A 110.2(10) . .
C46A C51A H51C 109.6 . .
C50A C51A H51C 109.6 . .
C46A C51A H51D 109.6 . .
C50A C51A H51D 109.6 . .
H51C C51A H51D 108.1 . .
B1 C7 P1 112.5(4) . .
B1 C7 H7A 109.1 . .
P1 C7 H7A 109.1 . .
B1 C7 H7B 109.1 . .
P1 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
B1 C8 P2 113.9(4) . .
B1 C8 H8A 108.8 . .
P2 C8 H8A 108.8 . .
B1 C8 H8B 108.8 . .
P2 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
B1 C9 P3 115.5(4) . .
B1 C9 H9A 108.4 . .
P3 C9 H9A 108.4 . .
B1 C9 H9B 108.4 . .
P3 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
C9 B1 C1A 108.1(5) . .
C9 B1 C7 111.7(5) . .
C1A B1 C7 111.8(6) . .
C9 B1 C1 112.0(6) . .
C1A B1 C1 4.2(7) . .
C7 B1 C1 108.3(5) . .
C9 B1 C8 112.1(5) . .
C1A B1 C8 105.4(5) . .
C7 B1 C8 107.6(5) . .
C1 B1 C8 104.8(5) . .
C2 C1 C6 112.9(9) . .
C2 C1 B1 124.5(9) . .
C6 C1 B1 122.5(8) . .
C1 C2 C3 124.6(11) . .
C1 C2 H2 117.7 . .
C3 C2 H2 117.7 . .
C4 C3 C2 120.8(11) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 116.9(12) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
C4 C5 C6 121.1(11) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 123.5(11) . .
C5 C6 H6 118.3 . .
C1 C6 H6 118.3 . .
C2A C1A C6A 117.1(9) . .
C2A C1A B1 120.8(8) . .
C6A C1A B1 122.0(8) . .
C1A C2A C3A 121.9(10) . .
C1A C2A H2A 119.1 . .
C3A C2A H2A 119.1 . .
C4A C3A C2A 121.3(11) . .
C4A C3A H3A 119.4 . .
C2A C3A H3A 119.4 . .
C3A C4A C5A 117.5(11) . .
C3A C4A H4A 121.3 . .
C5A C4A H4A 121.3 . .
C4A C5A C6A 121.5(11) . .
C4A C5A H5A 119.3 . .
C6A C5A H5A 119.3 . .
C1A C6A C5A 120.4(10) . .
C1A C6A H6A 119.8 . .
C5A C6A H6A 119.8 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C2S O1S C1S 110.7(10) . .
O1S C2S C3S 112.0(10) . .
O1S C2S H2S1 109.2 . .
C3S C2S H2S1 109.2 . .
O1S C2S H2S2 109.2 . .
C3S C2S H2S2 109.2 . .
H2S1 C2S H2S2 107.9 . .
O2S C3S C2S 110.0(10) . .
O2S C3S H3S1 109.7 . .
C2S C3S H3S1 109.7 . .
O2S C3S H3S2 109.7 . .
C2S C3S H3S2 109.7 . .
H3S1 C3S H3S2 108.2 . .
C3S O2S C4S 111.5(12) . .
O2S C4S H4S1 109.5 . .
O2S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
O2S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O1T C1T H1T1 109.5 . .
O1T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
O1T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
C2T O1T C1T 113.4(9) . .
O1T C2T C3T 112.0(10) . .
O1T C2T H2T1 109.2 . .
C3T C2T H2T1 109.2 . .
O1T C2T H2T2 109.2 . .
C3T C2T H2T2 109.2 . .
H2T1 C2T H2T2 107.9 . .
O2T C3T C2T 112.6(9) . .
O2T C3T H3T1 109.1 . .
C2T C3T H3T1 109.1 . .
O2T C3T H3T2 109.1 . .
C2T C3T H3T2 109.1 . .
H3T1 C3T H3T2 107.8 . .
C3T O2T C4T 113.2(10) . .
O2T C4T H4T1 109.5 . .
O2T C4T H4T2 109.5 . .
H4T1 C4T H4T2 109.5 . .
O2T C4T H4T3 109.5 . .
H4T1 C4T H4T3 109.5 . .
H4T2 C4T H4T3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 N1 1.447(10) 2_655
N1 Fe1 1.980(5) 2_655
N1 Fe1 2.026(5) .
N1 H1 0.901(18) .
N2 N2 1.456(11) 2_655
N2 Fe1 2.047(5) .
N2 H2B 0.897(18) .
N2 H2C 0.883(18) .
Fe1 N1 1.980(5) 2_655
Fe1 P3 2.206(2) .
Fe1 P2 2.2278(16) .
Fe1 P1 2.2398(18) .
P1 C7 1.830(5) .
P1 C10 1.845(10) .
P1 C17A 1.869(10) .
P1 C10A 1.875(10) .
P1 C17 1.887(10) .
C10 C11 1.554(11) .
C10 H10C 0.9900 .
C10 H10D 0.9900 .
C11 C16 1.513(11) .
C11 C12 1.518(11) .
C11 H11B 1.0000 .
C12 C13 1.532(10) .
C12 H12C 0.9900 .
C12 H12D 0.9900 .
C13 C14 1.522(11) .
C13 H13C 0.9900 .
C13 H13D 0.9900 .
C14 C15 1.508(11) .
C14 H14C 0.9900 .
C14 H14D 0.9900 .
C15 C16 1.536(11) .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C16 H16C 0.9900 .
C16 H16D 0.9900 .
C10A C11A 1.550(11) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A C16A 1.529(10) .
C11A C12A 1.546(11) .
C11A H11A 1.0000 .
C12A C13A 1.546(11) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.520(11) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.515(11) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.529(11) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17 C18 1.557(11) .
C17 H17C 0.9900 .
C17 H17D 0.9900 .
C18 C23 1.527(10) .
C18 C19 1.531(11) .
C18 H18B 1.0000 .
C19 C20 1.535(11) .
C19 H19C 0.9900 .
C19 H19D 0.9900 .
C20 C21 1.526(11) .
C20 H20C 0.9900 .
C20 H20D 0.9900 .
C21 C22 1.521(11) .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C22 C23 1.522(10) .
C22 H22C 0.9900 .
C22 H22D 0.9900 .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C17A C18A 1.565(11) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A C23A 1.523(11) .
C18A C19A 1.540(11) .
C18A H18A 1.0000 .
C19A C20A 1.528(11) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.524(11) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.524(11) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A C23A 1.534(11) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
P2 C8 1.810(5) .
P2 C24 1.845(9) .
P2 C24A 1.857(11) .
P2 C31 1.866(9) .
P2 C31A 1.870(11) .
C24 C25 1.550(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.526(10) .
C25 C26 1.529(11) .
C25 H25A 1.0000 .
C26 C27 1.536(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.516(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.520(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.535(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C24A C25A 1.546(11) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A C30A 1.526(11) .
C25A C26A 1.529(11) .
C25A H25B 1.0000 .
C26A C27A 1.536(11) .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C27A C28A 1.513(11) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A C29A 1.511(12) .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29A C30A 1.538(11) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 C32 1.547(10) .
C31 H31C 0.9900 .
C31 H31D 0.9900 .
C32 C33 1.528(10) .
C32 C37 1.537(10) .
C32 H32B 1.0000 .
C33 C34 1.531(10) .
C33 H33C 0.9900 .
C33 H33D 0.9900 .
C34 C35 1.523(11) .
C34 H34C 0.9900 .
C34 H34D 0.9900 .
C35 C36 1.515(11) .
C35 H35C 0.9900 .
C35 H35D 0.9900 .
C36 C37 1.533(10) .
C36 H36C 0.9900 .
C36 H36D 0.9900 .
C37 H37C 0.9900 .
C37 H37D 0.9900 .
C31A C32A 1.538(11) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A C33A 1.532(11) .
C32A C37A 1.536(11) .
C32A H32A 1.0000 .
C33A C34A 1.540(11) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A C35A 1.524(11) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A C36A 1.518(11) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A C37A 1.525(11) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
P3 C9 1.816(6) .
P3 C38 1.854(6) .
P3 C45 1.875(10) .
P3 C45A 1.884(10) .
C38 C39 1.533(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.528(7) .
C39 C44 1.532(7) .
C39 H39 1.0000 .
C40 C41 1.520(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.534(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.514(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.520(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.552(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.524(11) .
C46 C51 1.528(11) .
C46 H46A 1.0000 .
C47 C48 1.522(11) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.523(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.518(11) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.522(11) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C45A C46A 1.548(11) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A C51A 1.527(11) .
C46A C47A 1.529(11) .
C46A H46B 1.0000 .
C47A C48A 1.534(11) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C48A C49A 1.524(11) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C49A C50A 1.519(11) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C50A C51A 1.534(11) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C7 B1 1.656(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 B1 1.692(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 B1 1.637(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
B1 C1A 1.639(11) .
B1 C1 1.664(11) .
C1 C2 1.377(11) .
C1 C6 1.410(12) .
C2 C3 1.383(12) .
C2 H2 0.9500 .
C3 C4 1.382(12) .
C3 H3 0.9500 .
C4 C5 1.373(12) .
C4 H4 0.9500 .
C5 C6 1.386(12) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1A C2A 1.381(11) .
C1A C6A 1.395(11) .
C2A C3A 1.382(12) .
C2A H2A 0.9500 .
C3A C4A 1.381(12) .
C3A H3A 0.9500 .
C4A C5A 1.382(12) .
C4A H4A 0.9500 .
C5A C6A 1.400(12) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1S O1S 1.416(13) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O1S C2S 1.412(11) .
C2S C3S 1.421(18) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S O2S 1.411(11) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
O2S C4S 1.413(14) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C1T O1T 1.412(12) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
O1T C2T 1.411(11) .
C2T C3T 1.423(17) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T O2T 1.408(11) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
O2T C4T 1.409(13) .
C4T H4T1 0.9800 .
C4T H4T2 0.9800 .
C4T H4T3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2C O1T 0.883(18) 2.55(6) 3.045(14) 117(5) .
N2 H2C O2T 0.883(18) 2.62(6) 3.154(15) 120(5) 2_655
