#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:59:36 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125452.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_7125452
loop_
_publ_author_name
'Sun, Xiao-Peng'
'Tang, Zheng'
'Yao, Zi-Shuo'
'Tao, Jun'
_publ_section_title
;
 A homochiral 3D framework of mechanically interlocked 1D loops with
 solvent-dependent spin-state switching behaviors.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1039/c9cc09063k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C156 H124 B4 Fe2 N12 O16'
_chemical_formula_sum            'C156 H124 B4 Fe2 N12 O16'
_chemical_formula_weight         2577.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.028(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.080(6)
_cell_length_b                   16.715(6)
_cell_length_c                   32.015(8)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      50.154
_cell_measurement_theta_min      2.873
_cell_volume                     9299(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46669
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        50.516
_diffrn_reflns_theta_max         50.516
_diffrn_reflns_theta_min         2.543
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.8917.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 4171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1695
_refine_ls_number_reflns         18288
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                13167
_reflns_number_total             18288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09063k2.cif
_cod_data_source_block           1CH3OH_160K
_cod_depositor_comments
'Adding full bibliography for 7125447--7125452.cif.'
_cod_database_code               7125452
_shelx_shelxl_version_number     2016/6
_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   0.922
_shelx_estimated_absorpt_t_min   0.766
_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 B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C155-C156
 2.22 with sigma of 0.01
 C155-O15
 1.55 with sigma of 0.01
 C156-O16
 1.41 with sigma of 0.01
 C155-O16
 1.35 with sigma of 0.01
 C1-N1
 1.11 with sigma of 0.01
3. Rigid bond restraints
 C1, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim B1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C155) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B4) = Uanis(B2)
Uanis(B1) = Uanis(B3)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B), C149(H14A,
 H14B), C151(H15D,H15E), C153(H15I,H15J), C155(H15N,H15O)
5.b Me refined with riding coordinates:
 C156(H15P,H15Q,H15R)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70), C79(H79), C80(H80),
 C82(H82), C83(H83), C87(H87), C89(H89), C90(H90), C94(H94), C95(H95), C98(H98),
  C99(H99), C101(H101), C103(H103), C104(H104), C109(H109), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C116(H116), C117(H117),
 C121(H121), C123(H123), C124(H124), C128(H128), C129(H129), C132(H132),
 C133(H133), C135(H135), C137(H137), C138(H138), C143(H143), C144(H144),
 C145(H145), C146(H146)
5.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C), C150(H15A,H15B,H15C), C152(H15F,H15G,H15H), C154(H15K,H15L,H15M),
 B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B2(H2A,H2B,H2C), B1(H1A,H1B,H1C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 868.3 electrons were found in a volume of 3243.4Å^3 in 1-CH³OH-160K void. This is consistent with the presence of about 12[CH3OH ] per formula unit which account for 864.0 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.74734(2) 1.21826(3) 0.02945(2) 0.05440(13) Uani 1 1 d . .
Fe2 Fe 0.27518(2) 0.65649(2) 0.51414(2) 0.03839(10) Uani 1 1 d . .
O1 O -0.02347(10) 1.01620(13) 0.11025(6) 0.0758(7) Uani 1 1 d . .
O2 O -0.05433(13) 0.88215(15) 0.09227(8) 0.1072(10) Uani 1 1 d . .
O3 O 0.03276(11) 1.23225(12) 0.13375(6) 0.0770(7) Uani 1 1 d . .
O4 O 0.0906(2) 1.35136(18) 0.15367(10) 0.1645(15) Uani 1 1 d . .
O5 O 1.00190(9) 0.68938(10) 0.37067(5) 0.0589(5) Uani 1 1 d . .
O6 O 1.03829(10) 0.56609(12) 0.34661(6) 0.0766(7) Uani 1 1 d . .
O7 O 1.00486(9) 0.82821(10) 0.47674(5) 0.0496(5) Uani 1 1 d . .
O8 O 1.00435(10) 0.93217(11) 0.52590(6) 0.0666(6) Uani 1 1 d . .
O9 O -0.46356(9) 0.46609(10) 0.62306(5) 0.0602(6) Uani 1 1 d . .
O10 O -0.51438(10) 0.34542(12) 0.59235(6) 0.0843(7) Uani 1 1 d . .
O11 O -0.42332(9) 0.70437(11) 0.60489(5) 0.0544(5) Uani 1 1 d . .
O12 O -0.49149(12) 0.82089(15) 0.59217(7) 0.0963(8) Uani 1 1 d . .
O13 O 0.48971(9) 0.21057(11) 0.88500(5) 0.0630(6) Uani 1 1 d . .
O14 O 0.49107(13) 0.08968(14) 0.84779(6) 0.0991(8) Uani 1 1 d . .
O15 O 0.47137(11) 0.37162(11) 0.97836(5) 0.0704(7) Uani 1 1 d D U
O16 O 0.49179(13) 0.47358(16) 1.02713(8) 0.1284(9) Uiso 1 1 d D U
N1 N 0.72365(13) 1.11572(14) -0.00901(7) 0.0766(8) Uani 1 1 d D U
N2 N 0.77621(13) 1.31891(14) 0.06903(7) 0.0670(8) Uani 1 1 d . .
N3 N 0.78262(11) 1.13778(13) 0.08529(6) 0.0556(7) Uani 1 1 d . .
N5 N 0.63425(11) 1.21804(14) 0.04078(6) 0.0614(7) Uani 1 1 d . .
N7 N 0.25991(10) 0.55582(11) 0.48280(6) 0.0411(6) Uani 1 1 d . .
N8 N 0.28964(9) 0.75897(11) 0.54281(5) 0.0394(6) Uani 1 1 d . .
N10 N 0.38377(9) 0.66114(11) 0.50946(5) 0.0379(6) Uani 1 1 d . .
N12 N 0.23658(9) 0.71505(12) 0.45755(6) 0.0458(6) Uani 1 1 d . .
N9 N 0.16840(9) 0.65432(12) 0.52254(5) 0.0413(6) Uani 1 1 d . .
N11 N 0.31177(10) 0.59751(12) 0.57054(6) 0.0424(6) Uani 1 1 d . .
N4 N -0.29368(11) 0.29441(15) 0.97169(7) 0.0638(8) Uani 1 1 d . .
N6 N -0.13765(12) 0.22643(14) 1.02030(7) 0.0674(8) Uani 1 1 d . .
C2 C 0.79818(18) 1.3768(2) 0.08459(11) 0.0887(12) Uani 1 1 d . U
C3 C 0.57106(14) 1.19574(17) 0.00874(8) 0.0603(10) Uani 1 1 d . .
H3 H 0.574980 1.185187 -0.019723 0.072 Uiso 1 1 calc R .
C4 C 0.49947(15) 1.18840(18) 0.01820(9) 0.0698(11) Uani 1 1 d . .
H4 H 0.455080 1.174755 -0.004503 0.084 Uiso 1 1 calc R .
C5 C 0.49240(14) 1.20053(16) 0.05951(7) 0.0583(9) Uani 1 1 d . .
C6 C 0.55786(14) 1.22553(19) 0.09191(8) 0.0651(10) Uani 1 1 d . .
H6 H 0.555375 1.238091 0.120434 0.078 Uiso 1 1 calc R .
C7 C 0.62586(16) 1.23104(19) 0.08052(8) 0.0680(10) Uani 1 1 d . .
H7 H 0.670675 1.245298 0.102782 0.082 Uiso 1 1 calc R .
C8 C 0.42184(14) 1.18696(17) 0.06947(8) 0.0649(9) Uani 1 1 d . .
C9 C 0.36327(16) 1.1692(2) 0.07723(9) 0.0754(11) Uani 1 1 d . .
C10 C 0.29361(13) 1.1496(2) 0.08963(9) 0.0745(10) Uani 1 1 d . .
C11 C 0.23888(15) 1.1000(2) 0.06269(9) 0.0763(10) Uani 1 1 d . .
H11 H 0.246025 1.083605 0.035654 0.092 Uiso 1 1 calc R .
C12 C 0.17376(14) 1.0735(2) 0.07413(9) 0.0708(11) Uani 1 1 d . .
C13 C 0.12128(16) 1.0186(2) 0.05023(9) 0.0901(13) Uani 1 1 d . .
H13 H 0.130539 0.994694 0.025227 0.108 Uiso 1 1 calc R .
C14 C 0.05749(17) 0.9985(2) 0.06179(9) 0.0909(13) Uani 1 1 d . .
H14 H 0.022721 0.961229 0.044316 0.109 Uiso 1 1 calc R .
C15 C 0.04056(14) 1.0299(2) 0.09797(8) 0.0676(10) Uani 1 1 d . .
C16 C 0.09347(14) 1.08358(17) 0.12615(8) 0.0569(9) Uani 1 1 d . .
C17 C 0.16056(15) 1.10529(19) 0.11438(8) 0.0611(9) Uani 1 1 d . .
C18 C 0.21897(15) 1.1548(2) 0.14047(8) 0.0692(10) Uani 1 1 d . .
H18 H 0.213881 1.173321 0.167592 0.083 Uiso 1 1 calc R .
C19 C 0.28057(14) 1.1761(2) 0.12818(8) 0.0717(11) Uani 1 1 d . .
H19 H 0.317171 1.210840 0.146422 0.086 Uiso 1 1 calc R .
C20 C 0.08075(13) 1.11192(16) 0.16748(7) 0.0501(8) Uani 1 1 d . .
C21 C 0.05247(13) 1.18576(14) 0.17230(7) 0.0453(8) Uani 1 1 d . .
C22 C 0.04311(14) 1.21431(18) 0.20999(8) 0.0613(9) Uani 1 1 d . .
H22 H 0.025846 1.267470 0.212027 0.074 Uiso 1 1 calc R .
C23 C 0.06004(14) 1.16195(18) 0.24671(8) 0.0619(9) Uani 1 1 d . .
H23 H 0.051426 1.179570 0.273188 0.074 Uiso 1 1 calc R .
C24 C 0.08899(14) 1.08544(16) 0.24418(8) 0.0519(9) Uani 1 1 d . .
C25 C 0.10812(14) 1.03540(18) 0.27997(8) 0.0618(10) Uani 1 1 d . .
H25 H 0.101207 1.053286 0.306812 0.074 Uiso 1 1 calc R .
C26 C 0.13758(14) 0.95858(17) 0.27715(7) 0.0569(9) Uani 1 1 d . .
C27 C 0.14580(14) 0.93412(18) 0.23727(8) 0.0606(9) Uani 1 1 d . .
H27 H 0.164660 0.881829 0.234711 0.073 Uiso 1 1 calc R .
C28 C 0.12792(14) 0.98209(17) 0.20198(8) 0.0560(9) Uani 1 1 d . .
H28 H 0.134916 0.962824 0.175418 0.067 Uiso 1 1 calc R .
C29 C 0.09959(13) 1.05877(15) 0.20355(7) 0.0473(8) Uani 1 1 d . .
C30 C 0.15812(15) 0.90864(17) 0.31344(8) 0.0590(9) Uani 1 1 d . .
C31 C 0.17780(14) 0.86223(18) 0.34526(8) 0.0617(9) Uani 1 1 d . .
C32 C 0.19614(13) 0.81035(15) 0.38265(7) 0.0465(8) Uani 1 1 d . .
C33 C 0.16417(13) 0.82375(15) 0.41704(8) 0.0501(8) Uani 1 1 d . .
H33 H 0.127545 0.865180 0.415510 0.060 Uiso 1 1 calc R .
C34 C 0.18659(12) 0.77623(14) 0.45276(7) 0.0436(8) Uani 1 1 d . .
H34 H 0.165292 0.787074 0.476174 0.052 Uiso 1 1 calc R .
C35 C 0.26485(13) 0.70242(16) 0.42338(6) 0.0485(8) Uani 1 1 d . .
H35 H 0.299387 0.658965 0.424986 0.058 Uiso 1 1 calc R .
C36 C 0.24754(13) 0.74691(15) 0.38745(8) 0.0515(8) Uani 1 1 d . .
H36 H 0.270595 0.735144 0.364844 0.062 Uiso 1 1 calc R .
C37 C 0.42999(12) 0.59578(16) 0.51321(7) 0.0445(8) Uani 1 1 d . .
H37 H 0.411036 0.545720 0.519825 0.053 Uiso 1 1 calc R .
C38 C 0.50266(14) 0.59873(17) 0.50790(8) 0.0537(9) Uani 1 1 d . .
H38 H 0.532498 0.551212 0.510933 0.064 Uiso 1 1 calc R .
C39 C 0.53320(12) 0.67032(16) 0.49814(7) 0.0483(8) Uani 1 1 d . .
C40 C 0.48685(12) 0.73833(16) 0.49431(8) 0.0511(8) Uani 1 1 d . .
H40 H 0.505313 0.788872 0.488047 0.061 Uiso 1 1 calc R .
C41 C 0.41367(12) 0.73131(16) 0.49975(7) 0.0480(8) Uani 1 1 d . .
H41 H 0.382647 0.778005 0.496522 0.058 Uiso 1 1 calc R .
C42 C 0.60696(13) 0.67573(16) 0.49103(8) 0.0537(9) Uani 1 1 d . .
C43 C 0.66646(13) 0.68465(14) 0.48053(8) 0.0477(8) Uani 1 1 d . .
C44 C 0.73286(12) 0.69625(15) 0.46526(7) 0.0461(8) Uani 1 1 d . .
C45 C 0.76270(12) 0.63524(14) 0.44815(7) 0.0441(8) Uani 1 1 d . .
H45 H 0.740904 0.583544 0.448233 0.053 Uiso 1 1 calc R .
C46 C 0.82651(13) 0.64446(15) 0.42956(7) 0.0452(8) Uani 1 1 d . .
C47 C 0.85712(14) 0.58394(15) 0.41119(7) 0.0505(8) Uani 1 1 d . .
H47 H 0.837371 0.531390 0.411695 0.061 Uiso 1 1 calc R .
C48 C 0.91484(13) 0.59573(15) 0.39215(7) 0.0493(8) Uani 1 1 d . .
H48 H 0.936609 0.551613 0.381037 0.059 Uiso 1 1 calc R .
C49 C 0.94172(12) 0.67274(14) 0.38908(7) 0.0446(8) Uani 1 1 d . .
C50 C 0.91516(13) 0.73836(15) 0.40817(7) 0.0446(8) Uani 1 1 d . .
C51 C 0.85611(11) 0.72523(15) 0.42905(7) 0.0395(7) Uani 1 1 d . .
C52 C 0.82382(12) 0.78842(15) 0.44759(7) 0.0451(8) Uani 1 1 d . .
H52 H 0.843134 0.841202 0.447251 0.054 Uiso 1 1 calc R .
C53 C 0.76543(12) 0.77467(15) 0.46592(8) 0.0478(8) Uani 1 1 d . .
H53 H 0.746025 0.817505 0.479306 0.057 Uiso 1 1 calc R .
C54 C 0.94184(13) 0.82156(14) 0.40223(7) 0.0415(8) Uani 1 1 d . .
C55 C 0.98399(13) 0.86559(14) 0.43660(7) 0.0448(8) Uani 1 1 d . .
C56 C 1.00739(13) 0.94495(15) 0.42971(8) 0.0536(9) Uani 1 1 d . .
H56 H 1.036711 0.975141 0.453742 0.064 Uiso 1 1 calc R .
C57 C 0.98904(14) 0.97700(14) 0.39065(7) 0.0490(8) Uani 1 1 d . .
H57 H 1.005727 1.029789 0.387017 0.059 Uiso 1 1 calc R .
C58 C 0.94486(13) 0.93438(15) 0.35384(7) 0.0474(8) Uani 1 1 d . .
C59 C 0.92367(15) 0.96941(16) 0.31217(8) 0.0591(9) Uani 1 1 d . .
H59 H 0.943543 1.020401 0.307821 0.071 Uiso 1 1 calc R .
C60 C 0.87476(16) 0.93057(16) 0.27801(7) 0.0574(9) Uani 1 1 d . .
C61 C 0.84740(16) 0.85342(17) 0.28302(8) 0.0628(10) Uani 1 1 d . .
H61 H 0.813996 0.826163 0.259117 0.075 Uiso 1 1 calc R .
C62 C 0.87050(14) 0.81814(16) 0.32383(7) 0.0533(9) Uani 1 1 d . .
H62 H 0.852448 0.765967 0.327541 0.064 Uiso 1 1 calc R .
C63 C 0.91984(13) 0.85709(14) 0.35995(7) 0.0429(8) Uani 1 1 d . .
C64 C 0.85211(16) 0.96842(17) 0.23580(10) 0.0690(10) Uani 1 1 d . .
C65 C 0.83519(16) 1.00378(17) 0.20041(8) 0.0633(10) Uani 1 1 d . .
C66 C 0.81689(16) 1.04694(17) 0.16217(8) 0.0633(9) Uani 1 1 d . .
C67 C 0.75141(15) 1.02996(18) 0.12747(8) 0.0650(10) Uani 1 1 d . .
H67 H 0.717844 0.987367 0.129591 0.078 Uiso 1 1 calc R .
C68 C 0.73660(15) 1.07725(16) 0.08960(8) 0.0616(9) Uani 1 1 d . .
H68 H 0.692408 1.065835 0.066291 0.074 Uiso 1 1 calc R .
C69 C 0.84502(14) 1.15157(19) 0.11909(8) 0.0653(9) Uani 1 1 d . .
H69 H 0.877704 1.194603 0.116375 0.078 Uiso 1 1 calc R .
C70 C 0.86518(16) 1.10833(17) 0.15723(8) 0.0620(9) Uani 1 1 d . .
H70 H 0.910818 1.120294 0.179445 0.074 Uiso 1 1 calc R .
C71 C -0.07793(16) 0.9611(2) 0.08532(10) 0.0833(12) Uani 1 1 d . .
H71A H -0.127298 0.967684 0.092678 0.100 Uiso 1 1 calc R .
H71B H -0.087134 0.973850 0.054103 0.100 Uiso 1 1 calc R .
C72 C -0.0578(2) 0.8509(3) 0.13163(15) 0.147(2) Uani 1 1 d . .
H72A H -0.111646 0.847264 0.132107 0.221 Uiso 1 1 calc GR .
H72B H -0.029573 0.885926 0.155240 0.221 Uiso 1 1 calc GR .
H72C H -0.034592 0.797508 0.135479 0.221 Uiso 1 1 calc GR .
C73 C 0.02247(18) 1.3165(2) 0.13628(13) 0.1017(15) Uani 1 1 d . .
H73A H -0.000932 1.338363 0.106849 0.122 Uiso 1 1 calc R .
H73B H -0.012635 1.327927 0.154427 0.122 Uiso 1 1 calc R .
C74 C 0.1320(3) 1.3593(5) 0.1218(2) 0.258(4) Uani 1 1 d . U
H74A H 0.150051 1.306519 0.115503 0.386 Uiso 1 1 calc GR .
H74B H 0.176321 1.394663 0.132920 0.386 Uiso 1 1 calc GR .
H74C H 0.098154 1.382035 0.095135 0.386 Uiso 1 1 calc GR .
C75 C 1.00329(17) 0.63872(18) 0.33547(9) 0.0790(11) Uani 1 1 d . .
H75A H 0.949610 0.629239 0.317999 0.095 Uiso 1 1 calc R .
H75B H 1.029983 0.667127 0.316688 0.095 Uiso 1 1 calc R .
C76 C 1.11997(17) 0.5715(2) 0.36546(11) 0.0922(13) Uani 1 1 d . .
H76A H 1.142973 0.601873 0.346021 0.138 Uiso 1 1 calc GR .
H76B H 1.142124 0.517622 0.369628 0.138 Uiso 1 1 calc GR .
H76C H 1.130582 0.598781 0.393595 0.138 Uiso 1 1 calc GR .
C77 C 1.04690(14) 0.87076(16) 0.51363(8) 0.0568(9) Uani 1 1 d . .
H77A H 1.064457 0.832987 0.538194 0.068 Uiso 1 1 calc R .
H77B H 1.093171 0.894150 0.507559 0.068 Uiso 1 1 calc R .
C78 C 0.94843(18) 0.9049(2) 0.54466(10) 0.0911(13) Uani 1 1 d . .
H78A H 0.898734 0.902228 0.522501 0.137 Uiso 1 1 calc GR .
H78B H 0.944575 0.941630 0.567811 0.137 Uiso 1 1 calc GR .
H78C H 0.962482 0.851453 0.556910 0.137 Uiso 1 1 calc GR .
C79 C 0.10556(13) 0.62588(14) 0.49309(7) 0.0436(8) Uani 1 1 d . .
H79 H 0.112306 0.606773 0.466440 0.052 Uiso 1 1 calc R .
C80 C 0.03348(13) 0.62204(14) 0.49804(7) 0.0478(8) Uani 1 1 d . .
H80 H -0.007613 0.600168 0.475733 0.057 Uiso 1 1 calc R .
C81 C 0.02042(12) 0.65112(15) 0.53695(7) 0.0451(8) Uani 1 1 d . .
C82 C 0.08645(12) 0.67930(13) 0.56898(7) 0.0413(7) Uani 1 1 d . .
H82 H 0.081844 0.697806 0.596202 0.050 Uiso 1 1 calc R .
C83 C 0.15753(12) 0.67973(13) 0.56042(7) 0.0372(7) Uani 1 1 d . .
H83 H 0.200767 0.698867 0.582326 0.045 Uiso 1 1 calc R .
C84 C -0.05162(12) 0.64574(15) 0.54607(7) 0.0427(7) Uani 1 1 d . .
C85 C -0.10709(13) 0.63652(16) 0.55715(8) 0.0521(9) Uani 1 1 d . .
C86 C -0.17552(13) 0.61735(14) 0.57260(7) 0.0450(6) Uiso 1 1 d . U
C87 C -0.21764(14) 0.55149(15) 0.55717(8) 0.0515(8) Uani 1 1 d . .
H87 H -0.205187 0.519996 0.535352 0.062 Uiso 1 1 calc R .
C88 C -0.28163(12) 0.52855(14) 0.57363(7) 0.0408(7) Uani 1 1 d . .
C89 C -0.32480(13) 0.46000(16) 0.55866(8) 0.0528(8) Uani 1 1 d . .
H89 H -0.312343 0.428487 0.536854 0.063 Uiso 1 1 calc R .
C90 C -0.38422(13) 0.43682(16) 0.57432(8) 0.0537(9) Uani 1 1 d . .
H90 H -0.412949 0.389970 0.563587 0.064 Uiso 1 1 calc R .
C91 C -0.40235(13) 0.48377(15) 0.60683(8) 0.0511(8) Uani 1 1 d . .
C92 C -0.36177(13) 0.55336(15) 0.62232(7) 0.0441(8) Uani 1 1 d . .
C93 C -0.29926(12) 0.57500(14) 0.60668(7) 0.0380(7) Uani 1 1 d . .
C94 C -0.25281(12) 0.64365(15) 0.62132(7) 0.0471(8) Uani 1 1 d . .
H94 H -0.264047 0.676004 0.643192 0.057 Uiso 1 1 calc R .
C95 C -0.19257(12) 0.66547(16) 0.60544(7) 0.0494(8) Uani 1 1 d . .
H95 H -0.162863 0.711747 0.616140 0.059 Uiso 1 1 calc R .
C96 C -0.38353(12) 0.60150(15) 0.65648(8) 0.0454(8) Uani 1 1 d . .
C97 C -0.41460(13) 0.67809(15) 0.64667(7) 0.0498(8) Uani 1 1 d . .
C98 C -0.43853(13) 0.72372(16) 0.67727(7) 0.0519(8) Uani 1 1 d . .
H98 H -0.457529 0.776266 0.669670 0.062 Uiso 1 1 calc R .
C99 C -0.43541(15) 0.69494(16) 0.71785(9) 0.0629(10) Uani 1 1 d . .
H99 H -0.454643 0.725946 0.737424 0.075 Uiso 1 1 calc R .
C100 C -0.40270(13) 0.61739(18) 0.73036(7) 0.0604(9) Uani 1 1 d . .
C101 C -0.39605(16) 0.58386(19) 0.77179(9) 0.0708(10) Uani 1 1 d . .
H101 H -0.413949 0.613832 0.792263 0.085 Uiso 1 1 calc R .
C102 C -0.36548(14) 0.51147(19) 0.78325(8) 0.0640(10) Uani 1 1 d . .
C103 C -0.33752(15) 0.46682(19) 0.75321(8) 0.0673(10) Uani 1 1 d . .
H103 H -0.313963 0.416430 0.761878 0.081 Uiso 1 1 calc R .
C104 C -0.34335(13) 0.49384(16) 0.71232(7) 0.0522(8) Uani 1 1 d . .
H104 H -0.324928 0.461815 0.692810 0.063 Uiso 1 1 calc R .
C105 C -0.37664(12) 0.56924(16) 0.69874(7) 0.0488(8) Uani 1 1 d . .
C106 C -0.35543(17) 0.4776(2) 0.82614(8) 0.0773(11) Uani 1 1 d . .
C107 C -0.34992(17) 0.4441(2) 0.85780(9) 0.0783(11) Uani 1 1 d . .
C108 C -0.33252(16) 0.3937(2) 0.89822(9) 0.0785(11) Uani 1 1 d . .
C109 C -0.33553(17) 0.4232(2) 0.93754(9) 0.0824(12) Uani 1 1 d . .
H109 H -0.349583 0.477102 0.940737 0.099 Uiso 1 1 calc R .
C110 C -0.31725(17) 0.3711(2) 0.97249(9) 0.0822(12) Uani 1 1 d . .
H110 H -0.321631 0.391027 0.999502 0.099 Uiso 1 1 calc R .
C111 C -0.2889(2) 0.2678(2) 0.93292(9) 0.1010(14) Uani 1 1 d . .
H111 H -0.271530 0.214551 0.931139 0.121 Uiso 1 1 calc R .
C112 C -0.3082(2) 0.3146(2) 0.89461(11) 0.1122(16) Uani 1 1 d . .
H112 H -0.304888 0.293521 0.867616 0.135 Uiso 1 1 calc R .
C113 C -0.10429(15) 0.2962(2) 1.01700(10) 0.0821(12) Uani 1 1 d . .
H113 H -0.130671 0.343894 1.020277 0.099 Uiso 1 1 calc R .
C114 C -0.03348(17) 0.3027(2) 1.00906(10) 0.0867(12) Uani 1 1 d . .
H114 H -0.011687 0.354073 1.007797 0.104 Uiso 1 1 calc R .
C115 C 0.00507(16) 0.2367(2) 1.00307(10) 0.0846(11) Uani 1 1 d . .
C116 C -0.02658(18) 0.1638(2) 1.00748(13) 0.1178(15) Uani 1 1 d . .
H116 H -0.001750 0.115541 1.003402 0.141 Uiso 1 1 calc R .
C117 C -0.09529(16) 0.1626(2) 1.01799(10) 0.1025(12) Uani 1 1 d . .
H117 H -0.113974 0.112068 1.024081 0.123 Uiso 1 1 calc R .
C118 C 0.07876(17) 0.2396(2) 0.99215(11) 0.1005(13) Uani 1 1 d . .
C119 C 0.13483(16) 0.2437(2) 0.97911(10) 0.0896(12) Uani 1 1 d . .
C120 C 0.20246(15) 0.2508(2) 0.96452(9) 0.0782(11) Uani 1 1 d . .
C121 C 0.23672(15) 0.18288(18) 0.95284(8) 0.0685(10) Uani 1 1 d . .
H121 H 0.215564 0.131685 0.955393 0.082 Uiso 1 1 calc R .
C122 C 0.30257(14) 0.18886(16) 0.93722(8) 0.0563(9) Uani 1 1 d . .
C123 C 0.33958(15) 0.12026(17) 0.92569(8) 0.0579(9) Uani 1 1 d . .
H123 H 0.321256 0.068512 0.930014 0.069 Uiso 1 1 calc R .
C124 C 0.39652(15) 0.12656(15) 0.90974(8) 0.0562(9) Uani 1 1 d . .
H124 H 0.419474 0.079212 0.902638 0.067 Uiso 1 1 calc R .
C125 C 0.42711(14) 0.20222(16) 0.90217(8) 0.0529(9) Uani 1 1 d . .
C126 C 0.39542(14) 0.27124(15) 0.91302(8) 0.0525(9) Uani 1 1 d . .
C127 C 0.33153(13) 0.26533(16) 0.93084(7) 0.0514(8) Uani 1 1 d . .
C128 C 0.29478(13) 0.33375(18) 0.94289(7) 0.0563(9) Uani 1 1 d . .
H128 H 0.313324 0.385731 0.939252 0.068 Uiso 1 1 calc R .
C129 C 0.23447(16) 0.32565(19) 0.95925(9) 0.0703(10) Uani 1 1 d . .
H129 H 0.212370 0.372421 0.967657 0.084 Uiso 1 1 calc R .
C130 C 0.42425(13) 0.35045(16) 0.90421(7) 0.0485(8) Uani 1 1 d . .
C131 C 0.45779(16) 0.40081(15) 0.93697(7) 0.0555(9) Uani 1 1 d . .
C132 C 0.48190(15) 0.48018(17) 0.92902(8) 0.0630(10) Uani 1 1 d . .
H132 H 0.503016 0.515062 0.952745 0.076 Uiso 1 1 calc R .
C133 C 0.47454(15) 0.50526(18) 0.88782(8) 0.0644(10) Uani 1 1 d . .
H133 H 0.492818 0.556716 0.882910 0.077 Uiso 1 1 calc R .
C134 C 0.43987(14) 0.45541(16) 0.85207(7) 0.0537(8) Uani 1 1 d . .
C135 C 0.43033(14) 0.48214(17) 0.80868(7) 0.0557(9) Uani 1 1 d . .
H135 H 0.449541 0.532851 0.803257 0.067 Uiso 1 1 calc R .
C136 C 0.39269(14) 0.43329(16) 0.77449(7) 0.0565(9) Uani 1 1 d . .
C137 C 0.36547(16) 0.35887(19) 0.78251(8) 0.0669(10) Uani 1 1 d . .
H137 H 0.340327 0.325610 0.758778 0.080 Uiso 1 1 calc R .
C138 C 0.37426(13) 0.33279(16) 0.82391(7) 0.0490(8) Uani 1 1 d . .
H138 H 0.354323 0.282019 0.828592 0.059 Uiso 1 1 calc R .
C139 C 0.41164(14) 0.37891(15) 0.85913(7) 0.0497(8) Uani 1 1 d . .
C140 C 0.38088(16) 0.46428(18) 0.73052(9) 0.0695(10) Uani 1 1 d . .
C141 C 0.36914(15) 0.48869(16) 0.69443(8) 0.0567(9) Uani 1 1 d . .
C142 C 0.35132(14) 0.52345(15) 0.65240(7) 0.0474(8) Uani 1 1 d . .
C143 C 0.29147(13) 0.49635(15) 0.61913(7) 0.0483(8) Uani 1 1 d . .
H143 H 0.262094 0.451764 0.623733 0.058 Uiso 1 1 calc R .
C144 C 0.27348(13) 0.53286(14) 0.57923(7) 0.0443(8) Uani 1 1 d . .
H144 H 0.232282 0.511824 0.556689 0.053 Uiso 1 1 calc R .
C145 C 0.37313(13) 0.62305(13) 0.60346(6) 0.0385(7) Uani 1 1 d . .
H145 H 0.402731 0.666638 0.597853 0.046 Uiso 1 1 calc R .
C146 C 0.39342(13) 0.59040(16) 0.64261(7) 0.0512(8) Uani 1 1 d . .
H146 H 0.435990 0.611313 0.664324 0.061 Uiso 1 1 calc R .
C147 C 0.26213(14) 0.49785(17) 0.46508(8) 0.0564(9) Uani 1 1 d . .
C148 C 0.28610(12) 0.82473(15) 0.55243(7) 0.0431(8) Uani 1 1 d . .
C149 C -0.47662(17) 0.3818(2) 0.62953(10) 0.0872(12) Uani 1 1 d . .
H14A H -0.426479 0.354929 0.641682 0.105 Uiso 1 1 calc R .
H14B H -0.506821 0.376429 0.650893 0.105 Uiso 1 1 calc R .
C150 C -0.58946(16) 0.3756(2) 0.57410(10) 0.0847(12) Uani 1 1 d . .
H15A H -0.608329 0.357886 0.543828 0.127 Uiso 1 1 calc GR .
H15B H -0.588329 0.434156 0.575144 0.127 Uiso 1 1 calc GR .
H15C H -0.623762 0.355535 0.590686 0.127 Uiso 1 1 calc GR .
C151 C -0.41361(16) 0.78940(17) 0.60070(10) 0.0736(10) Uani 1 1 d . .
H15D H -0.391508 0.801401 0.576345 0.088 Uiso 1 1 calc R .
H15E H -0.379684 0.812144 0.627812 0.088 Uiso 1 1 calc R .
C152 C -0.4893(2) 0.9010(2) 0.57988(18) 0.161(2) Uani 1 1 d . .
H15F H -0.519620 0.907464 0.549562 0.241 Uiso 1 1 calc GR .
H15G H -0.435892 0.916724 0.582867 0.241 Uiso 1 1 calc GR .
H15H H -0.510905 0.934791 0.598594 0.241 Uiso 1 1 calc GR .
C153 C 0.53184(17) 0.14321(19) 0.87931(10) 0.0799(11) Uani 1 1 d . .
H15I H 0.578150 0.161212 0.871157 0.096 Uiso 1 1 calc R .
H15J H 0.549469 0.114623 0.907390 0.096 Uiso 1 1 calc R .
C154 C 0.4748(2) 0.1201(3) 0.80483(11) 0.1248(16) Uani 1 1 d . .
H15K H 0.458352 0.076273 0.784017 0.187 Uiso 1 1 calc GR .
H15L H 0.521084 0.145186 0.800493 0.187 Uiso 1 1 calc GR .
H15M H 0.433542 0.160003 0.800304 0.187 Uiso 1 1 calc GR .
C155 C 0.53152(17) 0.4138(2) 1.01794(13) 0.215(2) Uani 1 1 d D U
H15N H 0.548731 0.376978 1.042957 0.258 Uiso 1 1 calc R .
H15O H 0.576989 0.433181 1.009375 0.258 Uiso 1 1 calc R .
C156 C 0.42573(17) 0.4453(4) 1.03631(16) 0.272(4) Uiso 1 1 d D .
H15P H 0.396506 0.490492 1.043127 0.408 Uiso 1 1 calc R .
H15Q H 0.393986 0.416579 1.010992 0.408 Uiso 1 1 calc R .
H15R H 0.440097 0.409002 1.061270 0.408 Uiso 1 1 calc R .
C1 C 0.7346(2) 1.06281(19) -0.02846(9) 0.1047(13) Uani 1 1 d D U
B3 B 0.2700(3) 0.4148(3) 0.44269(18) 0.1581(17) Uani 1 1 d . .
H3A H 0.282268 0.424432 0.415159 0.237 Uiso 1 1 calc GR .
H3B H 0.221305 0.385413 0.437098 0.237 Uiso 1 1 calc GR .
H3C H 0.311175 0.383245 0.461976 0.237 Uiso 1 1 calc GR .
B4 B 0.2785(3) 0.9180(3) 0.56222(18) 0.1319(16) Uani 1 1 d . .
H4A H 0.319800 0.947712 0.554744 0.198 Uiso 1 1 calc GR .
H4B H 0.282544 0.925354 0.593133 0.198 Uiso 1 1 calc GR .
H4C H 0.228528 0.937846 0.544754 0.198 Uiso 1 1 calc GR .
B2 B 0.8419(3) 1.4637(3) 0.10079(18) 0.1319(16) Uani 1 1 d . .
H2A H 0.808121 1.507838 0.087081 0.198 Uiso 1 1 calc GR .
H2B H 0.889963 1.466344 0.092353 0.198 Uiso 1 1 calc GR .
H2C H 0.853232 1.468155 0.132454 0.198 Uiso 1 1 calc GR .
B1 B 0.7661(3) 1.0063(3) -0.05144(18) 0.1581(17) Uani 1 1 d . U
H1A H 0.788320 1.034127 -0.072061 0.237 Uiso 1 1 calc GR .
H1B H 0.725472 0.969949 -0.067291 0.237 Uiso 1 1 calc GR .
H1C H 0.806324 0.975576 -0.030931 0.237 Uiso 1 1 calc GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Fe1 N2 177.37(9) . .
N1 Fe1 N3 86.74(8) . .
N1 Fe1 N5 92.74(9) . .
N1 Fe1 N4 90.72(9) . 1_664
N1 Fe1 N6 91.16(9) . 1_664
N2 Fe1 N3 91.83(8) . .
N2 Fe1 N5 89.37(9) . .
N2 Fe1 N4 90.79(9) . 1_664
N2 Fe1 N6 86.74(9) . 1_664
N3 Fe1 N4 176.68(8) . 1_664
N5 Fe1 N3 86.45(8) . .
N5 Fe1 N4 91.54(8) . 1_664
N5 Fe1 N6 176.06(9) . 1_664
N6 Fe1 N3 94.27(8) 1_664 .
N6 Fe1 N4 87.91(8) 1_664 1_664
N7 Fe2 N10 89.85(8) . .
N7 Fe2 N12 89.53(8) . .
N7 Fe2 N9 92.78(8) . .
N7 Fe2 N11 90.21(8) . .
N8 Fe2 N7 177.42(8) . .
N8 Fe2 N10 89.67(8) . .
N8 Fe2 N12 87.94(8) . .
N8 Fe2 N9 87.80(8) . .
N8 Fe2 N11 92.32(8) . .
N10 Fe2 N9 176.56(7) . .
N12 Fe2 N10 90.99(7) . .
N12 Fe2 N9 91.26(7) . .
N11 Fe2 N10 90.00(7) . .
N11 Fe2 N12 178.98(8) . .
N11 Fe2 N9 87.77(7) . .
C15 O1 C71 117.8(2) . .
C72 O2 C71 114.6(3) . .
C21 O3 C73 119.8(2) . .
C73 O4 C74 110.3(4) . .
C49 O5 C75 113.76(19) . .
C75 O6 C76 113.6(2) . .
C55 O7 C77 119.75(19) . .
C78 O8 C77 113.7(2) . .
C91 O9 C149 116.2(2) . .
C149 O10 C150 113.6(2) . .
C97 O11 C151 114.88(19) . .
C152 O12 C151 107.3(3) . .
C125 O13 C153 120.1(2) . .
C153 O14 C154 113.4(3) . .
C131 O15 C155 120.9(2) . .
C155 O16 C156 110.2(4) . .
C1 N1 Fe1 158.4(3) . .
C2 N2 Fe1 167.1(3) . .
C68 N3 Fe1 119.93(14) . .
C68 N3 C69 116.8(2) . .
C69 N3 Fe1 122.74(19) . .
C3 N5 Fe1 120.53(18) . .
C7 N5 Fe1 121.11(16) . .
C7 N5 C3 118.0(2) . .
C147 N7 Fe2 169.98(19) . .
C148 N8 Fe2 165.62(16) . .
C37 N10 Fe2 123.43(16) . .
C37 N10 C41 116.01(19) . .
C41 N10 Fe2 120.47(15) . .
C34 N12 Fe2 121.93(16) . .
C34 N12 C35 114.9(2) . .
C35 N12 Fe2 122.80(15) . .
C79 N9 Fe2 124.42(16) . .
C79 N9 C83 115.85(19) . .
C83 N9 Fe2 119.68(13) . .
C144 N11 Fe2 121.22(13) . .
C144 N11 C145 116.24(18) . .
C145 N11 Fe2 122.39(15) . .
C110 N4 Fe1 124.56(18) . 1_446
C111 N4 Fe1 119.5(2) . 1_446
C111 N4 C110 115.6(3) . .
C113 N6 Fe1 122.4(2) . 1_446
C117 N6 Fe1 122.9(2) . 1_446
C117 N6 C113 114.7(3) . .
N2 C2 B2 168.3(4) . .
N5 C3 H3 120.3 . .
N5 C3 C4 119.4(2) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.7(2) . .
C5 C4 H4 119.1 . .
C4 C5 C6 118.0(2) . .
C4 C5 C8 121.4(2) . .
C6 C5 C8 120.6(2) . .
C5 C6 H6 121.5 . .
C7 C6 C5 117.1(2) . .
C7 C6 H6 121.5 . .
N5 C7 C6 125.7(2) . .
N5 C7 H7 117.2 . .
C6 C7 H7 117.2 . .
C9 C8 C5 174.8(3) . .
C8 C9 C10 176.2(3) . .
C11 C10 C9 119.0(3) . .
C19 C10 C9 122.7(2) . .
C19 C10 C11 118.3(3) . .
C10 C11 H11 118.9 . .
C10 C11 C12 122.1(3) . .
C12 C11 H11 118.9 . .
C11 C12 C17 117.8(3) . .
C13 C12 C11 124.2(3) . .
C13 C12 C17 118.0(3) . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.3 . .
C13 C14 H14 118.6 . .
C13 C14 C15 122.7(3) . .
C15 C14 H14 118.6 . .
O1 C15 C14 126.2(3) . .
O1 C15 C16 113.7(2) . .
C14 C15 C16 120.1(3) . .
C15 C16 C20 121.4(2) . .
C17 C16 C15 117.7(2) . .
C17 C16 C20 120.8(2) . .
C16 C17 C12 119.9(2) . .
C16 C17 C18 123.2(2) . .
C18 C17 C12 116.8(3) . .
C17 C18 H18 119.0 . .
C19 C18 C17 122.1(3) . .
C19 C18 H18 119.0 . .
C10 C19 H19 118.7 . .
C18 C19 C10 122.6(3) . .
C18 C19 H19 118.7 . .
C21 C20 C16 123.2(2) . .
C21 C20 C29 119.2(2) . .
C29 C20 C16 117.7(2) . .
C20 C21 O3 114.2(2) . .
C22 C21 O3 121.4(2) . .
C22 C21 C20 124.4(2) . .
C21 C22 H22 121.1 . .
C21 C22 C23 117.8(3) . .
C23 C22 H22 121.1 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(2) . .
C24 C23 H23 119.6 . .
C23 C24 C29 118.9(2) . .
C25 C24 C23 121.3(2) . .
C25 C24 C29 119.8(2) . .
C24 C25 H25 119.6 . .
C24 C25 C26 120.8(2) . .
C26 C25 H25 119.6 . .
C27 C26 C25 117.9(2) . .
C27 C26 C30 121.2(3) . .
C30 C26 C25 120.8(2) . .
C26 C27 H27 118.9 . .
C28 C27 C26 122.2(3) . .
C28 C27 H27 118.9 . .
C27 C28 H28 119.2 . .
C27 C28 C29 121.6(3) . .
C29 C28 H28 119.2 . .
C20 C29 C24 118.7(2) . .
C28 C29 C20 123.8(2) . .
C28 C29 C24 117.6(2) . .
C31 C30 C26 177.9(3) . .
C30 C31 C32 176.3(3) . .
C33 C32 C31 120.6(2) . .
C36 C32 C31 123.0(2) . .
C36 C32 C33 116.4(2) . .
C32 C33 H33 120.7 . .
C34 C33 C32 118.5(2) . .
C34 C33 H33 120.7 . .
N12 C34 C33 125.1(2) . .
N12 C34 H34 117.4 . .
C33 C34 H34 117.4 . .
N12 C35 H35 117.9 . .
C36 C35 N12 124.3(2) . .
C36 C35 H35 117.9 . .
C32 C36 H36 119.6 . .
C35 C36 C32 120.8(2) . .
C35 C36 H36 119.6 . .
N10 C37 H37 118.4 . .
N10 C37 C38 123.1(2) . .
C38 C37 H37 118.4 . .
C37 C38 H38 119.6 . .
C37 C38 C39 120.8(2) . .
C39 C38 H38 119.6 . .
C38 C39 C40 117.0(2) . .
C38 C39 C42 122.8(2) . .
C40 C39 C42 120.2(2) . .
C39 C40 H40 120.3 . .
C41 C40 C39 119.4(2) . .
C41 C40 H40 120.3 . .
N10 C41 C40 123.6(2) . .
N10 C41 H41 118.2 . .
C40 C41 H41 118.2 . .
C43 C42 C39 172.7(2) . .
C42 C43 C44 176.0(2) . .
C43 C44 C53 119.9(2) . .
C45 C44 C43 120.5(2) . .
C45 C44 C53 119.5(2) . .
C44 C45 H45 118.5 . .
C44 C45 C46 123.0(2) . .
C46 C45 H45 118.5 . .
C45 C46 C51 116.2(2) . .
C47 C46 C45 124.4(2) . .
C47 C46 C51 119.3(2) . .
C46 C47 H47 118.7 . .
C48 C47 C46 122.6(2) . .
C48 C47 H47 118.7 . .
C47 C48 H48 120.2 . .
C47 C48 C49 119.5(2) . .
C49 C48 H48 120.2 . .
O5 C49 C50 115.3(2) . .
C48 C49 O5 122.8(2) . .
C48 C49 C50 121.7(2) . .
C49 C50 C51 118.4(2) . .
C49 C50 C54 120.5(2) . .
C51 C50 C54 120.7(2) . .
C50 C51 C46 118.3(2) . .
C52 C51 C46 119.5(2) . .
C52 C51 C50 122.1(2) . .
C51 C52 H52 119.5 . .
C53 C52 C51 120.9(2) . .
C53 C52 H52 119.5 . .
C44 C53 H53 119.6 . .
C52 C53 C44 120.8(2) . .
C52 C53 H53 119.6 . .
C55 C54 C50 121.6(2) . .
C55 C54 C63 119.0(2) . .
C63 C54 C50 119.31(18) . .
O7 C55 C56 123.11(19) . .
C54 C55 O7 116.9(2) . .
C54 C55 C56 119.9(2) . .
C55 C56 H56 119.4 . .
C57 C56 C55 121.2(2) . .
C57 C56 H56 119.4 . .
C56 C57 H57 119.3 . .
C56 C57 C58 121.4(2) . .
C58 C57 H57 119.3 . .
C59 C58 C57 121.4(2) . .
C63 C58 C57 118.4(2) . .
C63 C58 C59 120.1(2) . .
C58 C59 H59 119.8 . .
C60 C59 C58 120.5(2) . .
C60 C59 H59 119.8 . .
C59 C60 C61 121.0(2) . .
C59 C60 C64 119.6(2) . .
C61 C60 C64 119.4(2) . .
C60 C61 H61 120.9 . .
C62 C61 C60 118.2(2) . .
C62 C61 H61 120.9 . .
C61 C62 H62 118.9 . .
C61 C62 C63 122.2(2) . .
C63 C62 H62 118.9 . .
C58 C63 C54 119.96(19) . .
C58 C63 C62 117.8(2) . .
C62 C63 C54 122.1(2) . .
C65 C64 C60 176.9(3) . .
C64 C65 C66 177.0(3) . .
C65 C66 C67 122.5(3) . .
C65 C66 C70 119.0(2) . .
C70 C66 C67 118.5(2) . .
C66 C67 H67 120.6 . .
C68 C67 C66 118.9(3) . .
C68 C67 H67 120.6 . .
N3 C68 C67 122.4(2) . .
N3 C68 H68 118.8 . .
C67 C68 H68 118.8 . .
N3 C69 H69 117.3 . .
N3 C69 C70 125.3(3) . .
C70 C69 H69 117.3 . .
C66 C70 H70 121.0 . .
C69 C70 C66 118.0(2) . .
C69 C70 H70 121.0 . .
O1 C71 H71A 109.0 . .
O1 C71 H71B 109.0 . .
O2 C71 O1 113.1(2) . .
O2 C71 H71A 109.0 . .
O2 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
O2 C72 H72A 109.5 . .
O2 C72 H72B 109.5 . .
O2 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O3 C73 H73A 109.8 . .
O3 C73 H73B 109.8 . .
O4 C73 O3 109.5(3) . .
O4 C73 H73A 109.8 . .
O4 C73 H73B 109.8 . .
H73A C73 H73B 108.2 . .
O4 C74 H74A 109.5 . .
O4 C74 H74B 109.5 . .
O4 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O5 C75 H75A 108.4 . .
O5 C75 H75B 108.4 . .
O6 C75 O5 115.6(2) . .
O6 C75 H75A 108.4 . .
O6 C75 H75B 108.4 . .
H75A C75 H75B 107.5 . .
O6 C76 H76A 109.5 . .
O6 C76 H76B 109.5 . .
O6 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O7 C77 H77A 108.9 . .
O7 C77 H77B 108.9 . .
O8 C77 O7 113.20(19) . .
O8 C77 H77A 108.9 . .
O8 C77 H77B 108.9 . .
H77A C77 H77B 107.8 . .
O8 C78 H78A 109.5 . .
O8 C78 H78B 109.5 . .
O8 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N9 C79 H79 117.0 . .
N9 C79 C80 125.9(2) . .
C80 C79 H79 117.0 . .
C79 C80 H80 120.5 . .
C79 C80 C81 119.0(2) . .
C81 C80 H80 120.5 . .
C80 C81 C82 115.9(2) . .
C84 C81 C80 123.13(19) . .
C84 C81 C82 120.7(2) . .
C81 C82 H82 120.0 . .
C83 C82 C81 119.9(2) . .
C83 C82 H82 120.0 . .
N9 C83 C82 123.29(18) . .
N9 C83 H83 118.4 . .
C82 C83 H83 118.4 . .
C85 C84 C81 173.1(2) . .
C84 C85 C86 174.8(3) . .
C87 C86 C85 119.3(2) . .
C87 C86 C95 121.0(2) . .
C95 C86 C85 119.6(2) . .
C86 C87 H87 119.7 . .
C86 C87 C88 120.5(2) . .
C88 C87 H87 119.7 . .
C89 C88 C87 121.3(2) . .
C89 C88 C93 119.1(2) . .
C93 C88 C87 119.5(2) . .
C88 C89 H89 119.0 . .
C90 C89 C88 122.1(2) . .
C90 C89 H89 119.0 . .
C89 C90 H90 120.6 . .
C89 C90 C91 118.7(2) . .
C91 C90 H90 120.6 . .
O9 C91 C90 122.2(2) . .
O9 C91 C92 116.4(2) . .
C92 C91 C90 121.4(2) . .
C91 C92 C93 119.0(2) . .
C91 C92 C96 119.4(2) . .
C93 C92 C96 121.5(2) . .
C88 C93 C94 117.0(2) . .
C92 C93 C88 119.6(2) . .
C92 C93 C94 123.4(2) . .
C93 C94 H94 118.4 . .
C95 C94 C93 123.3(2) . .
C95 C94 H94 118.4 . .
C86 C95 H95 120.7 . .
C94 C95 C86 118.6(2) . .
C94 C95 H95 120.7 . .
C97 C96 C92 119.9(2) . .
C97 C96 C105 118.9(2) . .
C105 C96 C92 121.2(2) . .
O11 C97 C96 116.2(2) . .
O11 C97 C98 122.1(2) . .
C96 C97 C98 121.6(2) . .
C97 C98 H98 118.9 . .
C99 C98 C97 122.1(2) . .
C99 C98 H98 118.9 . .
C98 C99 H99 120.4 . .
C98 C99 C100 119.1(3) . .
C100 C99 H99 120.4 . .
C99 C100 C105 119.2(2) . .
C101 C100 C99 122.8(3) . .
C101 C100 C105 118.0(3) . .
C100 C101 H101 118.8 . .
C102 C101 C100 122.5(3) . .
C102 C101 H101 118.8 . .
C101 C102 C103 119.2(3) . .
C101 C102 C106 123.2(3) . .
C103 C102 C106 117.5(3) . .
C102 C103 H103 119.0 . .
C104 C103 C102 122.1(3) . .
C104 C103 H103 119.0 . .
C103 C104 H104 119.8 . .
C103 C104 C105 120.4(2) . .
C105 C104 H104 119.8 . .
C96 C105 C100 119.0(2) . .
C104 C105 C96 123.1(2) . .
C104 C105 C100 117.8(2) . .
C107 C106 C102 173.3(4) . .
C106 C107 C108 171.4(4) . .
C109 C108 C107 122.6(3) . .
C109 C108 C112 120.4(3) . .
C112 C108 C107 116.8(3) . .
C108 C109 H109 121.4 . .
C108 C109 C110 117.2(3) . .
C110 C109 H109 121.4 . .
N4 C110 C109 125.9(3) . .
N4 C110 H110 117.1 . .
C109 C110 H110 117.1 . .
N4 C111 H111 118.2 . .
N4 C111 C112 123.6(3) . .
C112 C111 H111 118.2 . .
C108 C112 C111 117.1(3) . .
C108 C112 H112 121.4 . .
C111 C112 H112 121.4 . .
N6 C113 H113 118.3 . .
N6 C113 C114 123.3(3) . .
C114 C113 H113 118.3 . .
C113 C114 H114 119.8 . .
C115 C114 C113 120.3(3) . .
C115 C114 H114 119.8 . .
C114 C115 C116 117.8(3) . .
C114 C115 C118 123.0(3) . .
C116 C115 C118 119.1(3) . .
C115 C116 H116 121.0 . .
C115 C116 C117 118.0(4) . .
C117 C116 H116 121.0 . .
N6 C117 C116 125.2(3) . .
N6 C117 H117 117.4 . .
C116 C117 H117 117.4 . .
C119 C118 C115 173.5(3) . .
C118 C119 C120 178.1(4) . .
C121 C120 C119 120.3(3) . .
C121 C120 C129 117.7(3) . .
C129 C120 C119 122.0(3) . .
C120 C121 H121 119.4 . .
C120 C121 C122 121.1(3) . .
C122 C121 H121 119.4 . .
C121 C122 C123 122.3(3) . .
C121 C122 C127 119.6(2) . .
C127 C122 C123 118.0(2) . .
C122 C123 H123 119.1 . .
C124 C123 C122 121.7(3) . .
C124 C123 H123 119.1 . .
C123 C124 H124 118.8 . .
C123 C124 C125 122.4(3) . .
C125 C124 H124 118.8 . .
O13 C125 C124 123.4(2) . .
C126 C125 O13 117.1(2) . .
C126 C125 C124 119.5(3) . .
C125 C126 C127 118.9(2) . .
C125 C126 C130 120.7(3) . .
C127 C126 C130 120.4(2) . .
C122 C127 C126 119.5(2) . .
C122 C127 C128 117.7(2) . .
C126 C127 C128 122.8(2) . .
C127 C128 H128 119.5 . .
C129 C128 C127 120.9(3) . .
C129 C128 H128 119.5 . .
C120 C129 H129 118.6 . .
C128 C129 C120 122.8(3) . .
C128 C129 H129 118.6 . .
C131 C130 C126 121.1(2) . .
C131 C130 C139 118.2(2) . .
C139 C130 C126 120.5(2) . .
O15 C131 C132 121.1(2) . .
C130 C131 O15 116.8(2) . .
C130 C131 C132 122.0(2) . .
C131 C132 H132 119.9 . .
C133 C132 C131 120.2(2) . .
C133 C132 H132 119.9 . .
C132 C133 H133 119.7 . .
C132 C133 C134 120.5(3) . .
C134 C133 H133 119.7 . .
C133 C134 C135 120.8(3) . .
C133 C134 C139 120.1(2) . .
C139 C134 C135 119.1(2) . .
C134 C135 H135 120.4 . .
C136 C135 C134 119.1(2) . .
C136 C135 H135 120.4 . .
C135 C136 C137 120.3(2) . .
C135 C136 C140 117.5(2) . .
C137 C136 C140 122.1(2) . .
C136 C137 H137 119.5 . .
C138 C137 C136 121.0(2) . .
C138 C137 H137 119.5 . .
C137 C138 H138 119.5 . .
C137 C138 C139 121.1(3) . .
C139 C138 H138 119.5 . .
C134 C139 C130 118.8(2) . .
C138 C139 C130 121.9(2) . .
C138 C139 C134 119.4(2) . .
C141 C140 C136 178.1(3) . .
C140 C141 C142 174.9(3) . .
C141 C142 C146 122.1(2) . .
C143 C142 C141 121.7(2) . .
C143 C142 C146 116.2(2) . .
C142 C143 H143 119.6 . .
C142 C143 C144 120.7(2) . .
C144 C143 H143 119.6 . .
N11 C144 C143 122.94(19) . .
N11 C144 H144 118.5 . .
C143 C144 H144 118.5 . .
N11 C145 H145 118.2 . .
C146 C145 N11 123.6(2) . .
C146 C145 H145 118.2 . .
C142 C146 H146 119.9 . .
C145 C146 C142 120.2(2) . .
C145 C146 H146 119.9 . .
N7 C147 B3 176.3(3) . .
N8 C148 B4 175.9(3) . .
O9 C149 H14A 109.2 . .
O9 C149 H14B 109.2 . .
O10 C149 O9 112.1(2) . .
O10 C149 H14A 109.2 . .
O10 C149 H14B 109.2 . .
H14A C149 H14B 107.9 . .
O10 C150 H15A 109.5 . .
O10 C150 H15B 109.5 . .
O10 C150 H15C 109.5 . .
H15A C150 H15B 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
O11 C151 O12 103.7(2) . .
O11 C151 H15D 111.0 . .
O11 C151 H15E 111.0 . .
O12 C151 H15D 111.0 . .
O12 C151 H15E 111.0 . .
H15D C151 H15E 109.0 . .
O12 C152 H15F 109.5 . .
O12 C152 H15G 109.5 . .
O12 C152 H15H 109.5 . .
H15F C152 H15G 109.5 . .
H15F C152 H15H 109.5 . .
H15G C152 H15H 109.5 . .
O13 C153 H15I 108.7 . .
O13 C153 H15J 108.7 . .
O14 C153 O13 114.3(2) . .
O14 C153 H15I 108.7 . .
O14 C153 H15J 108.7 . .
H15I C153 H15J 107.6 . .
O14 C154 H15K 109.5 . .
O14 C154 H15L 109.5 . .
O14 C154 H15M 109.5 . .
H15K C154 H15L 109.5 . .
H15K C154 H15M 109.5 . .
H15L C154 H15M 109.5 . .
O15 C155 H15N 111.2 . .
O15 C155 H15O 111.2 . .
O16 C155 O15 102.7(2) . .
O16 C155 H15N 111.2 . .
O16 C155 H15O 111.2 . .
H15N C155 H15O 109.1 . .
O16 C156 H15P 109.5 . .
O16 C156 H15Q 109.5 . .
O16 C156 H15R 109.5 . .
H15P C156 H15Q 109.5 . .
H15P C156 H15R 109.5 . .
H15Q C156 H15R 109.5 . .
N1 C1 B1 165.7(4) . .
C147 B3 H3A 109.5 . .
C147 B3 H3B 109.5 . .
C147 B3 H3C 109.5 . .
H3A B3 H3B 109.5 . .
H3A B3 H3C 109.5 . .
H3B B3 H3C 109.5 . .
C148 B4 H4A 109.5 . .
C148 B4 H4B 109.5 . .
C148 B4 H4C 109.5 . .
H4A B4 H4B 109.5 . .
H4A B4 H4C 109.5 . .
H4B B4 H4C 109.5 . .
C2 B2 H2A 109.5 . .
C2 B2 H2B 109.5 . .
C2 B2 H2C 109.5 . .
H2A B2 H2B 109.5 . .
H2A B2 H2C 109.5 . .
H2B B2 H2C 109.5 . .
C1 B1 H1A 109.5 . .
C1 B1 H1B 109.5 . .
C1 B1 H1C 109.5 . .
H1A B1 H1B 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.085(2) .
Fe1 N2 2.084(2) .
Fe1 N3 2.187(2) .
Fe1 N5 2.173(2) .
Fe1 N4 2.198(2) 1_664
Fe1 N6 2.183(2) 1_664
Fe2 N7 1.9395(19) .
Fe2 N8 1.9268(19) .
Fe2 N10 2.0113(19) .
Fe2 N12 2.0073(19) .
Fe2 N9 2.0217(19) .
Fe2 N11 2.0026(18) .
O1 C15 1.341(3) .
O1 C71 1.421(4) .
O2 C71 1.386(4) .
O2 C72 1.381(5) .
O3 C21 1.418(3) .
O3 C73 1.426(4) .
O4 C73 1.337(5) .
O4 C74 1.429(9) .
O5 C49 1.401(3) .
O5 C75 1.415(3) .
O6 C75 1.370(4) .
O6 C76 1.436(3) .
O7 C55 1.384(3) .
O7 C77 1.408(3) .
O8 C77 1.402(3) .
O8 C78 1.388(4) .
O9 C91 1.378(3) .
O9 C149 1.453(4) .
O10 C149 1.343(4) .
O10 C150 1.414(3) .
O11 C97 1.375(3) .
O11 C151 1.443(3) .
O12 C151 1.457(4) .
O12 C152 1.399(5) .
O13 C125 1.395(3) .
O13 C153 1.399(4) .
O14 C153 1.397(4) .
O14 C154 1.419(4) .
O15 C131 1.369(3) .
O15 C155 1.589(4) .
O16 C155 1.310(4) .
O16 C156 1.389(5) .
N1 C1 1.130(4) .
N2 C2 1.111(4) .
N3 C68 1.341(3) .
N3 C69 1.350(3) .
N5 C3 1.360(3) .
N5 C7 1.340(4) .
N7 C147 1.129(3) .
N8 C148 1.148(3) .
N10 C37 1.361(3) .
N10 C41 1.363(3) .
N12 C34 1.345(3) .
N12 C35 1.346(3) .
N9 C79 1.347(3) .
N9 C83 1.350(3) .
N11 C144 1.353(3) .
N11 C145 1.371(3) .
N4 C110 1.354(4) .
N4 C111 1.344(4) .
N6 C113 1.330(4) .
N6 C117 1.327(4) .
C2 B2 1.667(6) .
C3 H3 0.9500 .
C3 C4 1.414(4) .
C4 H4 0.9500 .
C4 C5 1.378(4) .
C5 C6 1.405(3) .
C5 C8 1.416(4) .
C6 H6 0.9500 .
C6 C7 1.379(4) .
C7 H7 0.9500 .
C8 C9 1.190(4) .
C9 C10 1.459(4) .
C10 C11 1.392(4) .
C10 C19 1.391(4) .
C11 H11 0.9500 .
C11 C12 1.398(4) .
C12 C13 1.388(4) .
C12 C17 1.473(4) .
C13 H13 0.9500 .
C13 C14 1.347(5) .
C14 H14 0.9500 .
C14 C15 1.381(4) .
C15 C16 1.435(4) .
C16 C17 1.413(4) .
C16 C20 1.482(4) .
C17 C18 1.418(4) .
C18 H18 0.9500 .
C18 C19 1.328(4) .
C19 H19 0.9500 .
C20 C21 1.361(4) .
C20 C29 1.422(3) .
C21 C22 1.351(4) .
C22 H22 0.9500 .
C22 C23 1.429(4) .
C23 H23 0.9500 .
C23 C24 1.393(4) .
C24 C25 1.384(4) .
C24 C29 1.437(4) .
C25 H25 0.9500 .
C25 C26 1.403(4) .
C26 C27 1.387(4) .
C26 C30 1.395(4) .
C27 H27 0.9500 .
C27 C28 1.350(4) .
C28 H28 0.9500 .
C28 C29 1.386(4) .
C30 C31 1.251(4) .
C31 C32 1.441(4) .
C32 C33 1.395(4) .
C32 C36 1.390(4) .
C33 H33 0.9500 .
C33 C34 1.359(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C35 C36 1.333(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C37 C38 1.371(3) .
C38 H38 0.9500 .
C38 C39 1.389(4) .
C39 C40 1.397(4) .
C39 C42 1.416(3) .
C40 H40 0.9500 .
C40 C41 1.386(3) .
C41 H41 0.9500 .
C42 C43 1.221(4) .
C43 C44 1.429(4) .
C44 C45 1.339(3) .
C44 C53 1.435(4) .
C45 H45 0.9500 .
C45 C46 1.445(3) .
C46 C47 1.362(4) .
C46 C51 1.454(3) .
C47 H47 0.9500 .
C47 C48 1.360(4) .
C48 H48 0.9500 .
C48 C49 1.389(3) .
C49 C50 1.403(3) .
C50 C51 1.424(3) .
C50 C54 1.501(3) .
C51 C52 1.414(4) .
C52 H52 0.9500 .
C52 C53 1.361(4) .
C53 H53 0.9500 .
C54 C55 1.368(3) .
C54 C63 1.430(3) .
C55 C56 1.428(4) .
C56 H56 0.9500 .
C56 C57 1.316(3) .
C57 H57 0.9500 .
C57 C58 1.419(3) .
C58 C59 1.410(3) .
C58 C63 1.400(3) .
C59 H59 0.9500 .
C59 C60 1.366(3) .
C60 C61 1.406(4) .
C60 C64 1.445(4) .
C61 H61 0.9500 .
C61 C62 1.389(3) .
C62 H62 0.9500 .
C62 C63 1.410(3) .
C64 C65 1.239(4) .
C65 C66 1.380(4) .
C66 C67 1.411(3) .
C66 C70 1.384(4) .
C67 H67 0.9500 .
C67 C68 1.410(4) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C69 C70 1.379(4) .
C70 H70 0.9500 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79 0.9500 .
C79 C80 1.357(4) .
C80 H80 0.9500 .
C80 C81 1.417(3) .
C81 C82 1.422(3) .
C81 C84 1.414(3) .
C82 H82 0.9500 .
C82 C83 1.386(3) .
C83 H83 0.9500 .
C84 C85 1.163(3) .
C85 C86 1.489(4) .
C86 C87 1.352(3) .
C86 C95 1.424(4) .
C87 H87 0.9500 .
C87 C88 1.449(4) .
C88 C89 1.395(3) .
C88 C93 1.418(3) .
C89 H89 0.9500 .
C89 C90 1.361(4) .
C90 H90 0.9500 .
C90 C91 1.412(4) .
C91 C92 1.392(3) .
C92 C93 1.404(3) .
C92 C96 1.495(4) .
C93 C94 1.423(3) .
C94 H94 0.9500 .
C94 C95 1.372(3) .
C95 H95 0.9500 .
C96 C97 1.398(4) .
C96 C105 1.429(3) .
C97 C98 1.401(4) .
C98 H98 0.9500 .
C98 C99 1.372(4) .
C99 H99 0.9500 .
C99 C100 1.435(4) .
C100 C101 1.414(4) .
C100 C105 1.469(4) .
C101 H101 0.9500 .
C101 C102 1.339(4) .
C102 C103 1.416(4) .
C102 C106 1.450(4) .
C103 H103 0.9500 .
C103 C104 1.361(4) .
C104 H104 0.9500 .
C104 C105 1.412(4) .
C106 C107 1.138(4) .
C107 C108 1.503(4) .
C108 C109 1.367(4) .
C108 C112 1.409(5) .
C109 H109 0.9500 .
C109 C110 1.383(4) .
C110 H110 0.9500 .
C111 H111 0.9500 .
C111 C112 1.415(5) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C113 C114 1.377(4) .
C114 H114 0.9500 .
C114 C115 1.347(5) .
C115 C116 1.369(5) .
C115 C118 1.469(5) .
C116 H116 0.9500 .
C116 C117 1.374(5) .
C117 H117 0.9500 .
C118 C119 1.200(5) .
C119 C120 1.429(4) .
C120 C121 1.393(4) .
C120 C129 1.408(5) .
C121 H121 0.9500 .
C121 C122 1.416(4) .
C122 C123 1.427(4) .
C122 C127 1.417(4) .
C123 H123 0.9500 .
C123 C124 1.273(4) .
C124 H124 0.9500 .
C124 C125 1.428(4) .
C125 C126 1.375(4) .
C126 C127 1.426(4) .
C126 C130 1.478(4) .
C127 C128 1.428(4) .
C128 H128 0.9500 .
C128 C129 1.341(4) .
C129 H129 0.9500 .
C130 C131 1.351(3) .
C130 C139 1.476(3) .
C131 C132 1.441(4) .
C132 H132 0.9500 .
C132 C133 1.355(4) .
C133 H133 0.9500 .
C133 C134 1.415(4) .
C134 C135 1.424(3) .
C134 C139 1.418(4) .
C135 H135 0.9500 .
C135 C136 1.384(3) .
C136 C137 1.388(4) .
C136 C140 1.459(4) .
C137 H137 0.9500 .
C137 C138 1.362(3) .
C138 H138 0.9500 .
C138 C139 1.379(3) .
C140 C141 1.188(4) .
C141 C142 1.419(3) .
C142 C143 1.369(3) .
C142 C146 1.436(4) .
C143 H143 0.9500 .
C143 C144 1.371(3) .
C144 H144 0.9500 .
C145 H145 0.9500 .
C145 C146 1.323(3) .
C146 H146 0.9500 .
C147 B3 1.587(6) .
C148 B4 1.603(5) .
C149 H14A 0.9900 .
C149 H14B 0.9900 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 H15D 0.9900 .
C151 H15E 0.9900 .
C152 H15F 0.9800 .
C152 H15G 0.9800 .
C152 H15H 0.9800 .
C153 H15I 0.9900 .
C153 H15J 0.9900 .
C154 H15K 0.9800 .
C154 H15L 0.9800 .
C154 H15M 0.9800 .
C155 H15N 0.9900 .
C155 H15O 0.9900 .
C156 H15P 0.9800 .
C156 H15Q 0.9800 .
C156 H15R 0.9800 .
C1 B1 1.410(7) .
B3 H3A 0.9800 .
B3 H3B 0.9800 .
B3 H3C 0.9800 .
B4 H4A 0.9800 .
B4 H4B 0.9800 .
B4 H4C 0.9800 .
B2 H2A 0.9800 .
B2 H2B 0.9800 .
B2 H2C 0.9800 .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
