#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:01:51 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049631.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_7049631
loop_
_publ_author_name
'Gao, Wan-Qing'
'Meng, Yin-Shan'
'Liu, Chun-Hua'
'Pan, Yao'
'Liu, Tao'
'Zhu, Yuan-Yuan'
_publ_section_title
;
 Spin crossover and structural phase transition in homochiral and
 heterochiral Fe[(pybox)₂]²⁺ complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6323
_journal_page_last               6327
_journal_paper_doi               10.1039/c8dt04893b
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        No
_chemical_formula_moiety
'C46 H38 Fe N6 O4, 4(C H3 N O2), 2(C24 H20 B)'
_chemical_formula_sum            'C98 H90 B2 Fe N10 O12'
_chemical_formula_weight         1677.26
_chemical_name_common            rac-2-MeNO2-153K
_chemical_name_systematic        rac-2-MeNO2-153K
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_audit_creation_date             2018-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-17 deposited with the CCDC.    2019-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.871(5)
_cell_length_b                   14.773(3)
_cell_length_c                   27.221(5)
_cell_measurement_reflns_used    13308
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.6275
_cell_volume                     8455(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28149
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeNO2 and ether'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+10.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8951
_reflns_number_total             9674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04893b2.cif
_cod_data_source_block           rac-2-MeNO2-153K
_cod_depositor_comments
'Adding full bibliography for 7049629--7049635.cif.'
_cod_original_cell_volume        8456(3)
_cod_database_code               7049631
_shelx_shelxl_version_number     2014/7
_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   1.0000
_shelx_estimated_absorpt_t_min   0.8151
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 1.0000 0.74238(3) 0.7500 0.02206(10) Uani 1 2 d S T P
O1 O 1.02558(8) 0.87743(10) 0.88689(6) 0.0336(3) Uani 1 1 d . . .
O2 O 0.83367(7) 0.60676(10) 0.71360(6) 0.0301(3) Uani 1 1 d . . .
N1 N 1.0000 0.87210(16) 0.7500 0.0244(5) Uani 1 2 d S T P
N2 N 1.01351(8) 0.76799(11) 0.82565(7) 0.0260(4) Uani 1 1 d . . .
N3 N 1.0000 0.61272(15) 0.7500 0.0221(5) Uani 1 2 d S T P
N4 N 0.90758(8) 0.71684(11) 0.72986(7) 0.0245(3) Uani 1 1 d . . .
C1 C 1.0000 1.0588(2) 0.7500 0.0335(7) Uani 1 2 d S T P
H1 H 1.0000 1.1231 0.7500 0.040 Uiso 1 2 calc RS T P
C2 C 1.00789(10) 1.01214(14) 0.79666(9) 0.0316(5) Uani 1 1 d . . .
H2 H 1.0132 1.0436 0.8286 0.038 Uiso 1 1 calc R . .
C3 C 1.00779(9) 0.91799(13) 0.79506(8) 0.0259(4) Uani 1 1 d . . .
C4 C 1.01573(9) 0.85293(14) 0.83732(8) 0.0272(4) Uani 1 1 d . . .
C5 C 1.03460(13) 0.79243(16) 0.91692(9) 0.0406(6) Uani 1 1 d . . .
H5A H 1.0043 0.7883 0.9347 0.049 Uiso 1 1 calc R . .
H5B H 1.0785 0.7883 0.9444 0.049 Uiso 1 1 calc R . .
C6 C 1.02196(11) 0.71602(14) 0.87485(8) 0.0311(5) Uani 1 1 d . . .
H6 H 1.0602 0.6761 0.8849 0.037 Uiso 1 1 calc R . .
C7 C 0.96388(10) 0.65941(14) 0.86611(8) 0.0285(4) Uani 1 1 d . . .
C8 C 0.90530(11) 0.70077(16) 0.85510(9) 0.0360(5) Uani 1 1 d . . .
H8 H 0.9024 0.7649 0.8539 0.043 Uiso 1 1 calc R . .
C9 C 0.85122(12) 0.64938(18) 0.84587(10) 0.0409(5) Uani 1 1 d . . .
H9 H 0.8115 0.6782 0.8381 0.049 Uiso 1 1 calc R . .
C10 C 0.85548(12) 0.55599(18) 0.84797(10) 0.0413(5) Uani 1 1 d . . .
H10 H 0.8186 0.5206 0.8419 0.050 Uiso 1 1 calc R . .
C11 C 0.91338(12) 0.51386(16) 0.85887(9) 0.0388(5) Uani 1 1 d . . .
H11 H 0.9161 0.4497 0.8602 0.047 Uiso 1 1 calc R . .
C12 C 0.96747(11) 0.56528(15) 0.86789(8) 0.0320(5) Uani 1 1 d . . .
H12 H 1.0071 0.5361 0.8753 0.038 Uiso 1 1 calc R . .
C13 C 1.0000 0.42588(19) 0.7500 0.0276(6) Uani 1 2 d S T P
H13 H 1.0000 0.3616 0.7500 0.033 Uiso 1 2 calc RS T P
C14 C 0.94314(10) 0.47272(14) 0.73730(8) 0.0269(4) Uani 1 1 d . . .
H14 H 0.9041 0.4413 0.7288 0.032 Uiso 1 1 calc R . .
C15 C 0.94507(9) 0.56629(13) 0.73733(7) 0.0236(4) Uani 1 1 d . . .
C16 C 0.89366(9) 0.63207(13) 0.72614(7) 0.0237(4) Uani 1 1 d . . .
C17 C 0.79752(10) 0.69222(15) 0.70532(10) 0.0335(5) Uani 1 1 d . . .
H17A H 0.7726 0.6942 0.7279 0.040 Uiso 1 1 calc R . .
H17B H 0.7681 0.6989 0.6674 0.040 Uiso 1 1 calc R . .
C18 C 0.84863(10) 0.76759(14) 0.72170(9) 0.0302(4) Uani 1 1 d . . .
H18 H 0.8523 0.7933 0.7568 0.036 Uiso 1 1 calc R . .
C19 C 0.83638(10) 0.84411(16) 0.68221(11) 0.0395(6) Uani 1 1 d . . .
C20 C 0.83332(13) 0.93246(18) 0.69920(16) 0.0622(9) Uani 1 1 d . . .
H20 H 0.8399 0.9441 0.7353 0.075 Uiso 1 1 calc R . .
C21 C 0.82068(17) 1.0025(2) 0.6632(3) 0.105(2) Uani 1 1 d . . .
H21 H 0.8182 1.0625 0.6747 0.126 Uiso 1 1 calc R . .
C22 C 0.81167(16) 0.9878(3) 0.6112(3) 0.116(2) Uani 1 1 d . . .
H22 H 0.8026 1.0370 0.5868 0.139 Uiso 1 1 calc R . .
C23 C 0.81580(14) 0.9008(3) 0.59435(16) 0.0886(15) Uani 1 1 d . . .
H23 H 0.8101 0.8903 0.5583 0.106 Uiso 1 1 calc R . .
C24 C 0.82829(12) 0.8279(2) 0.62999(11) 0.0563(8) Uani 1 1 d . . .
H24 H 0.8311 0.7680 0.6183 0.068 Uiso 1 1 calc R . .
O3 O 0.78995(17) 0.62229(18) 0.57195(15) 0.1108(12) Uani 1 1 d . . .
O4 O 0.86046(11) 0.5280(2) 0.61441(9) 0.0871(9) Uani 1 1 d . . .
N5 N 0.80579(11) 0.54810(18) 0.59046(9) 0.0486(5) Uani 1 1 d . . .
C49 C 0.75656(19) 0.4825(3) 0.58378(18) 0.0911(13) Uani 1 1 d . . .
H49A H 0.7467 0.4821 0.6157 0.137 Uiso 1 1 calc GR . .
H49B H 0.7712 0.4223 0.5786 0.137 Uiso 1 1 calc GR . .
H49C H 0.7183 0.4986 0.5525 0.137 Uiso 1 1 calc GR . .
O5 O 0.78206(13) 0.3760(2) 0.48753(11) 0.0989(10) Uani 1 1 d . . .
O6 O 0.79148(12) 0.2718(2) 0.43549(11) 0.0924(9) Uani 1 1 d . . .
N6 N 0.81300(12) 0.3322(2) 0.46832(11) 0.0617(7) Uani 1 1 d . . .
C50 C 0.88163(14) 0.3526(2) 0.48647(12) 0.0615(8) Uani 1 1 d . . .
H50A H 0.8886 0.3917 0.4602 0.092 Uiso 1 1 calc GR . .
H50B H 0.9054 0.2961 0.4902 0.092 Uiso 1 1 calc GR . .
H50C H 0.8963 0.3836 0.5211 0.092 Uiso 1 1 calc GR . .
C25 C 0.59397(9) 0.76995(15) 0.57510(8) 0.0275(4) Uani 1 1 d . . .
C26 C 0.55225(11) 0.83827(15) 0.54679(8) 0.0328(5) Uani 1 1 d . . .
H26 H 0.5147 0.8476 0.5531 0.039 Uiso 1 1 calc R . .
C27 C 0.56292(13) 0.89343(17) 0.50969(9) 0.0405(5) Uani 1 1 d . . .
H27 H 0.5329 0.9389 0.4913 0.049 Uiso 1 1 calc R . .
C28 C 0.61692(13) 0.88224(18) 0.49956(9) 0.0429(6) Uani 1 1 d . . .
H28 H 0.6248 0.9202 0.4747 0.051 Uiso 1 1 calc R . .
C29 C 0.65961(11) 0.81459(19) 0.52629(9) 0.0418(6) Uani 1 1 d . . .
H29 H 0.6969 0.8058 0.5195 0.050 Uiso 1 1 calc R . .
C30 C 0.64804(10) 0.75977(18) 0.56284(9) 0.0363(5) Uani 1 1 d . . .
H30 H 0.6778 0.7135 0.5803 0.044 Uiso 1 1 calc R . .
C31 C 0.60214(10) 0.60174(15) 0.61303(8) 0.0295(4) Uani 1 1 d . . .
C32 C 0.63528(10) 0.54118(15) 0.65417(9) 0.0331(5) Uani 1 1 d . . .
H32 H 0.6515 0.5625 0.6900 0.040 Uiso 1 1 calc R . .
C33 C 0.64557(11) 0.45095(16) 0.64487(10) 0.0382(5) Uani 1 1 d . . .
H33 H 0.6680 0.4123 0.6741 0.046 Uiso 1 1 calc R . .
C34 C 0.62334(12) 0.41730(16) 0.59326(10) 0.0403(5) Uani 1 1 d . . .
H34 H 0.6303 0.3558 0.5868 0.048 Uiso 1 1 calc R . .
C35 C 0.59095(12) 0.47480(17) 0.55137(10) 0.0416(6) Uani 1 1 d . . .
H35 H 0.5753 0.4529 0.5157 0.050 Uiso 1 1 calc R . .
C36 C 0.58125(11) 0.56450(17) 0.56130(9) 0.0371(5) Uani 1 1 d . . .
H36 H 0.5594 0.6028 0.5317 0.044 Uiso 1 1 calc R . .
C37 C 0.50916(10) 0.71247(15) 0.61395(8) 0.0281(4) Uani 1 1 d . . .
C38 C 0.48643(11) 0.78401(17) 0.63534(9) 0.0362(5) Uani 1 1 d . . .
H38 H 0.5159 0.8278 0.6567 0.043 Uiso 1 1 calc R . .
C39 C 0.42269(11) 0.7939(2) 0.62679(10) 0.0432(6) Uani 1 1 d . . .
H39 H 0.4096 0.8433 0.6424 0.052 Uiso 1 1 calc R . .
C40 C 0.37834(11) 0.7318(2) 0.59562(9) 0.0436(6) Uani 1 1 d . . .
H40 H 0.3347 0.7384 0.5894 0.052 Uiso 1 1 calc R . .
C41 C 0.39844(11) 0.66060(19) 0.57373(9) 0.0424(6) Uani 1 1 d . . .
H41 H 0.3684 0.6177 0.5520 0.051 Uiso 1 1 calc R . .
C42 C 0.46270(11) 0.65090(17) 0.58321(8) 0.0349(5) Uani 1 1 d . . .
H42 H 0.4754 0.6004 0.5682 0.042 Uiso 1 1 calc R . .
C43 C 0.62847(9) 0.74670(14) 0.68087(8) 0.0257(4) Uani 1 1 d . . .
C44 C 0.67247(9) 0.81721(14) 0.69028(8) 0.0269(4) Uani 1 1 d . . .
H44 H 0.6791 0.8426 0.6608 0.032 Uiso 1 1 calc R . .
C45 C 0.70688(10) 0.85157(15) 0.74130(9) 0.0332(5) Uani 1 1 d . . .
H45 H 0.7356 0.9003 0.7459 0.040 Uiso 1 1 calc R . .
C46 C 0.69942(11) 0.81513(16) 0.78529(9) 0.0356(5) Uani 1 1 d . . .
H46 H 0.7235 0.8377 0.8201 0.043 Uiso 1 1 calc R . .
C47 C 0.65637(12) 0.74536(16) 0.77777(9) 0.0364(5) Uani 1 1 d . . .
H47 H 0.6505 0.7197 0.8075 0.044 Uiso 1 1 calc R . .
C48 C 0.62175(11) 0.71286(16) 0.72641(9) 0.0338(5) Uani 1 1 d . . .
H48 H 0.5921 0.6654 0.7221 0.041 Uiso 1 1 calc R . .
B1 B 0.58440(11) 0.70718(16) 0.62119(9) 0.0267(5) Uani 1 1 d . . .
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'
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 Fe1 N2 79.07(5) . .
N1 Fe1 N2 79.07(5) . 2_756
N1 Fe1 N4 100.88(5) . .
N1 Fe1 N4 100.88(5) . 2_756
N2 Fe1 N2 158.14(10) . 2_756
N2 Fe1 N4 92.02(8) 2_756 .
N2 Fe1 N4 92.02(8) . 2_756
N2 Fe1 N4 92.08(8) . .
N2 Fe1 N4 92.08(7) 2_756 2_756
N3 Fe1 N1 180.0 . .
N3 Fe1 N2 100.93(5) . .
N3 Fe1 N2 100.93(5) . 2_756
N3 Fe1 N4 79.12(5) . 2_756
N3 Fe1 N4 79.12(5) . .
N4 Fe1 N4 158.25(10) . 2_756
C4 O1 C5 105.27(16) . .
C16 O2 C17 104.93(15) . .
C3 N1 Fe1 120.13(12) . .
C3 N1 Fe1 120.13(12) 2_756 .
C3 N1 C3 119.7(2) 2_756 .
C4 N2 Fe1 114.44(14) . .
C4 N2 C6 107.54(17) . .
C6 N2 Fe1 138.03(13) . .
C15 N3 Fe1 120.50(12) 2_756 .
C15 N3 Fe1 120.50(12) . .
C15 N3 C15 119.0(2) . 2_756
C16 N4 Fe1 114.04(13) . .
C16 N4 C18 107.38(16) . .
C18 N4 Fe1 138.35(13) . .
C2 C1 H1 119.6 2_756 .
C2 C1 H1 119.6 . .
C2 C1 C2 120.7(3) . 2_756
C1 C2 H2 121.1 . .
C3 C2 C1 117.9(2) . .
C3 C2 H2 121.1 . .
N1 C3 C2 121.9(2) . .
N1 C3 C4 108.51(18) . .
C2 C3 C4 129.61(19) . .
O1 C4 C3 122.83(18) . .
N2 C4 O1 119.32(19) . .
N2 C4 C3 117.85(18) . .
O1 C5 H5A 110.6 . .
O1 C5 H5B 110.6 . .
O1 C5 C6 105.47(17) . .
H5A C5 H5B 108.8 . .
C6 C5 H5A 110.6 . .
C6 C5 H5B 110.6 . .
N2 C6 C5 102.08(17) . .
N2 C6 H6 109.8 . .
N2 C6 C7 110.47(17) . .
C5 C6 H6 109.8 . .
C7 C6 C5 114.6(2) . .
C7 C6 H6 109.8 . .
C8 C7 C6 120.24(19) . .
C12 C7 C6 120.8(2) . .
C12 C7 C8 118.9(2) . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.8(2) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.2 . .
C10 C9 C8 119.7(2) . .
C10 C9 H9 120.2 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.2(2) . .
C11 C10 H10 119.9 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.1(2) . .
C12 C11 H11 119.9 . .
C7 C12 H12 119.9 . .
C11 C12 C7 120.2(2) . .
C11 C12 H12 119.9 . .
C14 C13 H13 119.8 . .
C14 C13 H13 119.8 2_756 .
C14 C13 C14 120.3(3) . 2_756
C13 C14 H14 121.0 . .
C15 C14 C13 118.1(2) . .
C15 C14 H14 121.0 . .
N3 C15 C14 122.26(19) . .
N3 C15 C16 107.83(17) . .
C14 C15 C16 129.90(18) . .
O2 C16 C15 122.02(17) . .
N4 C16 O2 119.47(18) . .
N4 C16 C15 118.49(17) . .
O2 C17 H17A 110.8 . .
O2 C17 H17B 110.8 . .
O2 C17 C18 104.90(16) . .
H17A C17 H17B 108.8 . .
C18 C17 H17A 110.8 . .
C18 C17 H17B 110.8 . .
N4 C18 C17 102.63(16) . .
N4 C18 H18 108.6 . .
N4 C18 C19 112.90(18) . .
C17 C18 H18 108.6 . .
C19 C18 C17 115.26(18) . .
C19 C18 H18 108.6 . .
C20 C19 C18 119.0(3) . .
C24 C19 C18 121.0(2) . .
C24 C19 C20 120.0(3) . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(4) . .
C21 C20 H20 120.3 . .
C20 C21 H21 119.3 . .
C22 C21 C20 121.5(4) . .
C22 C21 H21 119.3 . .
C21 C22 H22 120.3 . .
C21 C22 C23 119.4(3) . .
C23 C22 H22 120.3 . .
C22 C23 H23 119.7 . .
C22 C23 C24 120.5(4) . .
C24 C23 H23 119.7 . .
C19 C24 C23 119.1(4) . .
C19 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
O3 N5 C49 117.9(3) . .
O4 N5 O3 122.1(3) . .
O4 N5 C49 119.9(3) . .
N5 C49 H49A 109.5 . .
N5 C49 H49B 109.5 . .
N5 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O5 N6 O6 124.6(3) . .
O5 N6 C50 117.9(3) . .
O6 N6 C50 117.5(3) . .
N6 C50 H50A 109.5 . .
N6 C50 H50B 109.5 . .
N6 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C26 C25 C30 114.8(2) . .
C26 C25 B1 124.25(19) . .
C30 C25 B1 120.90(19) . .
C25 C26 H26 118.4 . .
C27 C26 C25 123.2(2) . .
C27 C26 H26 118.4 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.1(2) . .
C28 C27 H27 119.9 . .
C27 C28 H28 120.6 . .
C27 C28 C29 118.9(2) . .
C29 C28 H28 120.6 . .
C28 C29 H29 119.9 . .
C28 C29 C30 120.2(2) . .
C30 C29 H29 119.9 . .
C25 C30 H30 118.7 . .
C29 C30 C25 122.7(2) . .
C29 C30 H30 118.7 . .
C32 C31 C36 114.4(2) . .
C32 C31 B1 125.54(18) . .
C36 C31 B1 119.98(19) . .
C31 C32 H32 118.6 . .
C33 C32 C31 122.9(2) . .
C33 C32 H32 118.6 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.4(2) . .
C34 C33 H33 119.8 . .
C33 C34 H34 120.6 . .
C35 C34 C33 118.7(2) . .
C35 C34 H34 120.6 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.1(2) . .
C36 C35 H35 119.9 . .
C31 C36 H36 118.3 . .
C35 C36 C31 123.4(2) . .
C35 C36 H36 118.3 . .
C38 C37 B1 121.62(19) . .
C42 C37 C38 114.9(2) . .
C42 C37 B1 123.4(2) . .
C37 C38 H38 118.5 . .
C39 C38 C37 123.0(2) . .
C39 C38 H38 118.5 . .
C38 C39 H39 120.0 . .
C40 C39 C38 120.1(2) . .
C40 C39 H39 120.0 . .
C39 C40 H40 120.5 . .
C41 C40 C39 118.9(2) . .
C41 C40 H40 120.5 . .
C40 C41 H41 119.8 . .
C40 C41 C42 120.4(2) . .
C42 C41 H41 119.8 . .
C37 C42 H42 118.6 . .
C41 C42 C37 122.7(2) . .
C41 C42 H42 118.6 . .
C44 C43 B1 124.16(18) . .
C48 C43 C44 115.16(19) . .
C48 C43 B1 120.63(18) . .
C43 C44 H44 118.8 . .
C45 C44 C43 122.4(2) . .
C45 C44 H44 118.8 . .
C44 C45 H45 119.8 . .
C46 C45 C44 120.5(2) . .
C46 C45 H45 119.8 . .
C45 C46 H46 120.5 . .
C45 C46 C47 119.0(2) . .
C47 C46 H46 120.5 . .
C46 C47 H47 120.1 . .
C46 C47 C48 119.7(2) . .
C48 C47 H47 120.1 . .
C43 C48 H48 118.4 . .
C47 C48 C43 123.3(2) . .
C47 C48 H48 118.4 . .
C25 B1 C31 108.49(17) . .
C25 B1 C37 109.11(17) . .
C25 B1 C43 109.86(17) . .
C31 B1 C37 109.18(17) . .
C43 B1 C31 112.41(17) . .
C43 B1 C37 107.76(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.916(2) .
Fe1 N2 1.9947(18) .
Fe1 N2 1.9947(18) 2_756
Fe1 N3 1.916(2) .
Fe1 N4 1.9998(17) 2_756
Fe1 N4 1.9998(17) .
O1 C4 1.328(2) .
O1 C5 1.468(3) .
O2 C16 1.331(2) .
O2 C17 1.477(2) .
N1 C3 1.351(2) 2_756
N1 C3 1.351(2) .
N2 C4 1.291(3) .
N2 C6 1.489(3) .
N3 C15 1.352(2) 2_756
N3 C15 1.352(2) .
N4 C16 1.286(2) .
N4 C18 1.481(3) .
C1 H1 0.9500 .
C1 C2 1.393(3) 2_756
C1 C2 1.393(3) .
C2 H2 0.9500 .
C2 C3 1.392(3) .
C3 C4 1.455(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.552(3) .
C6 H6 1.0000 .
C6 C7 1.507(3) .
C7 C8 1.393(3) .
C7 C12 1.393(3) .
C8 H8 0.9500 .
C8 C9 1.387(3) .
C9 H9 0.9500 .
C9 C10 1.383(4) .
C10 H10 0.9500 .
C10 C11 1.386(3) .
C11 H11 0.9500 .
C11 C12 1.389(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C13 C14 1.391(2) .
C13 C14 1.391(2) 2_756
C14 H14 0.9500 .
C14 C15 1.383(3) .
C15 C16 1.462(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.548(3) .
C18 H18 1.0000 .
C18 C19 1.508(3) .
C19 C20 1.396(4) .
C19 C24 1.380(4) .
C20 H20 0.9500 .
C20 C21 1.376(5) .
C21 H21 0.9500 .
C21 C22 1.364(8) .
C22 H22 0.9500 .
C22 C23 1.380(7) .
C23 H23 0.9500 .
C23 C24 1.402(4) .
C24 H24 0.9500 .
O3 N5 1.201(3) .
O4 N5 1.198(3) .
N5 C49 1.442(4) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
O5 N6 1.218(4) .
O6 N6 1.221(4) .
N6 C50 1.479(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C25 C26 1.394(3) .
C25 C30 1.410(3) .
C25 B1 1.643(3) .
C26 H26 0.9500 .
C26 C27 1.392(3) .
C27 H27 0.9500 .
C27 C28 1.377(4) .
C28 H28 0.9500 .
C28 C29 1.387(4) .
C29 H29 0.9500 .
C29 C30 1.387(3) .
C30 H30 0.9500 .
C31 C32 1.400(3) .
C31 C36 1.409(3) .
C31 B1 1.647(3) .
C32 H32 0.9500 .
C32 C33 1.394(3) .
C33 H33 0.9500 .
C33 C34 1.385(3) .
C34 H34 0.9500 .
C34 C35 1.381(4) .
C35 H35 0.9500 .
C35 C36 1.388(3) .
C36 H36 0.9500 .
C37 C38 1.402(3) .
C37 C42 1.399(3) .
C37 B1 1.655(3) .
C38 H38 0.9500 .
C38 C39 1.391(3) .
C39 H39 0.9500 .
C39 C40 1.382(4) .
C40 H40 0.9500 .
C40 C41 1.375(4) .
C41 H41 0.9500 .
C41 C42 1.396(3) .
C42 H42 0.9500 .
C43 C44 1.400(3) .
C43 C48 1.400(3) .
C43 B1 1.645(3) .
C44 H44 0.9500 .
C44 C45 1.395(3) .
C45 H45 0.9500 .
C45 C46 1.383(3) .
C46 H46 0.9500 .
C46 C47 1.384(3) .
C47 H47 0.9500 .
C47 C48 1.393(3) .
C48 H48 0.9500 .
