# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_molan441_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1835142'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H53 Br2 Fe N5'
_chemical_formula_weight         771.50

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4704(3)
_cell_length_b                   16.8186(5)
_cell_length_c                   22.8415(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3638.17(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.14

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.643
_shelx_estimated_absorpt_T_min   0.418
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63248
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         27.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8038
_reflns_number_gt                7566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8038
_refine_ls_number_parameters     560
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0381
_refine_ls_wR_factor_gt          0.0371
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.08477(2) 0.59925(2) 0.70079(2) 0.02360(6) Uani 1 1 d . . . . .
Br2 Br 0.14351(2) 0.76220(2) 0.62272(2) 0.01970(5) Uani 1 1 d . . . . .
Fe1 Fe 0.13230(3) 0.62266(2) 0.64783(2) 0.01449(6) Uani 1 1 d . . . . .
N1 N 0.31096(18) 0.58735(10) 0.68444(7) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.40164(18) 0.53623(10) 0.66223(7) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.27055(18) 0.50366(10) 0.57231(8) 0.0156(3) Uani 1 1 d . . . . .
N4 N 0.16010(18) 0.54932(10) 0.58121(7) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.3629(2) 0.62355(11) 0.73670(8) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.2691(3) 0.66699(13) 0.77098(9) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.1725 0.6705 0.7601 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3165(3) 0.70516(15) 0.82102(10) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.2522 0.7349 0.8442 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4572(3) 0.70016(16) 0.83746(11) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.4894 0.7264 0.8718 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5508(3) 0.65657(15) 0.80339(10) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.6471 0.6528 0.8147 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5048(2) 0.61861(13) 0.75312(10) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.5696 0.5893 0.7298 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3785(2) 0.50003(11) 0.61055(8) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.4957(2) 0.44762(12) 0.59078(9) 0.0146(4) Uani 1 1 d . . . . .
C9 C 0.6357(2) 0.46343(12) 0.60663(8) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.6561 0.5074 0.6313 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7445(2) 0.41576(13) 0.58682(9) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.8387 0.4275 0.5981 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7184(2) 0.35096(13) 0.55069(9) 0.0198(5) Uani 1 1 d . . . . .
C12 C 0.5793(3) 0.33553(13) 0.53497(9) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.5592 0.2915 0.5103 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4697(2) 0.38281(13) 0.55441(9) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.3756 0.3710 0.5429 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8361(3) 0.29853(15) 0.52826(10) 0.0282(5) Uani 1 1 d . . . . .
H14A H 0.8267 0.2920 0.4858 0.042 Uiso 1 1 calc R U . . .
H14B H 0.8307 0.2464 0.5473 0.042 Uiso 1 1 calc R U . . .
H14C H 0.9274 0.3232 0.5372 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0574(2) 0.54160(13) 0.53589(8) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.0622(2) 0.47958(15) 0.49533(9) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.1369 0.4419 0.4965 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0433(3) 0.47350(17) 0.45328(10) 0.0325(6) Uani 1 1 d . . . . .
H17 H -0.0408 0.4312 0.4257 0.039 Uiso 1 1 calc R U . . .
C18 C -0.1525(3) 0.52871(16) 0.45113(9) 0.0316(6) Uani 1 1 d . . . . .
H18 H -0.2250 0.5237 0.4226 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1550(2) 0.59048(16) 0.49043(9) 0.0294(5) Uani 1 1 d . . . . .
H19 H -0.2285 0.6289 0.4886 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0507(2) 0.59711(15) 0.53291(10) 0.0237(5) Uani 1 1 d . . . . .
H20 H -0.0534 0.6399 0.5600 0.028 Uiso 1 1 calc R U . . .
N5A N 0.2901(7) 0.3463(3) 0.8320(3) 0.0172(12) Uani 0.577(4) 1 d . U P A 1
C21A C 0.2039(12) 0.3929(7) 0.8781(4) 0.0190(16) Uani 0.577(4) 1 d . U P A 1
H21A H 0.1261 0.3582 0.8919 0.023 Uiso 0.577(4) 1 calc R U P A 1
H21B H 0.2659 0.4035 0.9121 0.023 Uiso 0.577(4) 1 calc R U P A 1
C22A C 0.1404(17) 0.4713(6) 0.8583(6) 0.023(2) Uani 0.577(4) 1 d . U P A 1
H22A H 0.0797 0.4623 0.8236 0.028 Uiso 0.577(4) 1 calc R U P A 1
H22B H 0.2169 0.5083 0.8469 0.028 Uiso 0.577(4) 1 calc R U P A 1
C23A C 0.0508(16) 0.5093(10) 0.9084(6) 0.024(2) Uani 0.577(4) 1 d . U P A 1
H23A H 0.1139 0.5234 0.9414 0.028 Uiso 0.577(4) 1 calc R U P A 1
H23B H -0.0181 0.4696 0.9229 0.028 Uiso 0.577(4) 1 calc R U P A 1
C24A C -0.031(3) 0.5857(15) 0.8879(10) 0.031(3) Uani 0.577(4) 1 d . U P A 1
H24A H 0.0373 0.6262 0.8754 0.046 Uiso 0.577(4) 1 calc R U P A 1
H24B H -0.0873 0.6064 0.9204 0.046 Uiso 0.577(4) 1 calc R U P A 1
H24C H -0.0929 0.5722 0.8551 0.046 Uiso 0.577(4) 1 calc R U P A 1
C25A C 0.3250(7) 0.2663(4) 0.8590(3) 0.0192(12) Uani 0.577(4) 1 d . U P A 1
H25A H 0.3769 0.2344 0.8296 0.023 Uiso 0.577(4) 1 calc R U P A 1
H25B H 0.2352 0.2383 0.8672 0.023 Uiso 0.577(4) 1 calc R U P A 1
C26A C 0.4119(11) 0.2677(5) 0.9152(3) 0.0205(14) Uani 0.577(4) 1 d . U P A 1
H26A H 0.3519 0.2841 0.9486 0.025 Uiso 0.577(4) 1 calc R U P A 1
H26B H 0.4903 0.3064 0.9115 0.025 Uiso 0.577(4) 1 calc R U P A 1
C27A C 0.4711(7) 0.1839(4) 0.9259(3) 0.0254(14) Uani 0.577(4) 1 d . U P A 1
H27A H 0.3918 0.1456 0.9277 0.030 Uiso 0.577(4) 1 calc R U P A 1
H27B H 0.5319 0.1687 0.8924 0.030 Uiso 0.577(4) 1 calc R U P A 1
C28A C 0.5572(7) 0.1782(5) 0.9825(3) 0.0329(16) Uani 0.577(4) 1 d . U P A 1
H28A H 0.5878 0.1231 0.9884 0.049 Uiso 0.577(4) 1 calc R U P A 1
H28B H 0.4986 0.1950 1.0156 0.049 Uiso 0.577(4) 1 calc R U P A 1
H28C H 0.6401 0.2128 0.9796 0.049 Uiso 0.577(4) 1 calc R U P A 1
C29A C 0.4241(7) 0.3917(3) 0.8168(3) 0.0152(12) Uani 0.577(4) 1 d . U P A 1
H29A H 0.4700 0.4093 0.8535 0.018 Uiso 0.577(4) 1 calc R U P A 1
H29B H 0.3982 0.4399 0.7943 0.018 Uiso 0.577(4) 1 calc R U P A 1
C30A C 0.5304(4) 0.3434(3) 0.78109(18) 0.0191(9) Uani 0.577(4) 1 d . U P A 1
H30A H 0.4800 0.3119 0.7511 0.023 Uiso 0.577(4) 1 calc R U P A 1
H30B H 0.5812 0.3060 0.8072 0.023 Uiso 0.577(4) 1 calc R U P A 1
C31A C 0.6365(4) 0.3990(2) 0.75133(15) 0.0212(9) Uani 0.577(4) 1 d . U P A 1
H31A H 0.7001 0.3669 0.7263 0.025 Uiso 0.577(4) 1 calc R U P A 1
H31B H 0.5844 0.4361 0.7255 0.025 Uiso 0.577(4) 1 calc R U P A 1
C32A C 0.7250(8) 0.4469(5) 0.7936(4) 0.0207(14) Uani 0.577(4) 1 d . U P A 1
H32A H 0.7977 0.4761 0.7719 0.031 Uiso 0.577(4) 1 calc R U P A 1
H32B H 0.7703 0.4110 0.8217 0.031 Uiso 0.577(4) 1 calc R U P A 1
H32C H 0.6646 0.4846 0.8146 0.031 Uiso 0.577(4) 1 calc R U P A 1
C33A C 0.2016(4) 0.3278(3) 0.77701(17) 0.0217(9) Uani 0.577(4) 1 d . U P A 1
H33A H 0.2336 0.2760 0.7613 0.026 Uiso 0.577(4) 1 calc R U P A 1
H33B H 0.1021 0.3211 0.7894 0.026 Uiso 0.577(4) 1 calc R U P A 1
C34A C 0.2047(5) 0.3884(3) 0.72672(19) 0.0275(10) Uani 0.577(4) 1 d . U P A 1
H34A H 0.3028 0.3950 0.7125 0.033 Uiso 0.577(4) 1 calc R U P A 1
H34B H 0.1708 0.4406 0.7409 0.033 Uiso 0.577(4) 1 calc R U P A 1
C35A C 0.1093(7) 0.3593(4) 0.6759(3) 0.0390(15) Uani 0.577(4) 1 d . U P A 1
H35A H 0.0155 0.3448 0.6917 0.047 Uiso 0.577(4) 1 calc R U P A 1
H35B H 0.0957 0.4034 0.6477 0.047 Uiso 0.577(4) 1 calc R U P A 1
C36A C 0.1710(8) 0.2875(5) 0.6433(3) 0.0463(17) Uani 0.577(4) 1 d . U P A 1
H36A H 0.1217 0.2806 0.6060 0.069 Uiso 0.577(4) 1 calc R U P A 1
H36B H 0.1591 0.2396 0.6672 0.069 Uiso 0.577(4) 1 calc R U P A 1
H36C H 0.2717 0.2964 0.6360 0.069 Uiso 0.577(4) 1 calc R U P A 1
N5B N 0.3015(10) 0.3719(5) 0.8221(4) 0.0171(15) Uani 0.423(4) 1 d . U P A 2
C21B C 0.1979(17) 0.4070(10) 0.8645(5) 0.018(2) Uani 0.423(4) 1 d . U P A 2
H21C H 0.2424 0.4080 0.9037 0.021 Uiso 0.423(4) 1 calc R U P A 2
H21D H 0.1152 0.3712 0.8669 0.021 Uiso 0.423(4) 1 calc R U P A 2
C22B C 0.146(2) 0.4900(9) 0.8505(9) 0.022(2) Uani 0.423(4) 1 d . U P A 2
H22C H 0.2253 0.5281 0.8509 0.027 Uiso 0.423(4) 1 calc R U P A 2
H22D H 0.1016 0.4911 0.8113 0.027 Uiso 0.423(4) 1 calc R U P A 2
C23B C 0.042(2) 0.5113(13) 0.8954(8) 0.027(3) Uani 0.423(4) 1 d . U P A 2
H23C H -0.0347 0.4713 0.8960 0.032 Uiso 0.423(4) 1 calc R U P A 2
H23D H 0.0878 0.5113 0.9344 0.032 Uiso 0.423(4) 1 calc R U P A 2
C24B C -0.018(4) 0.590(2) 0.8840(15) 0.042(6) Uani 0.423(4) 1 d . U P A 2
H24D H 0.0561 0.6300 0.8881 0.063 Uiso 0.423(4) 1 calc R U P A 2
H24E H -0.0937 0.6003 0.9120 0.063 Uiso 0.423(4) 1 calc R U P A 2
H24F H -0.0558 0.5911 0.8441 0.063 Uiso 0.423(4) 1 calc R U P A 2
C25B C 0.3252(9) 0.2864(5) 0.8407(3) 0.0181(16) Uani 0.423(4) 1 d . U P A 2
H25C H 0.2320 0.2610 0.8466 0.022 Uiso 0.423(4) 1 calc R U P A 2
H25D H 0.3727 0.2580 0.8082 0.022 Uiso 0.423(4) 1 calc R U P A 2
C26B C 0.4119(14) 0.2748(7) 0.8957(4) 0.0188(19) Uani 0.423(4) 1 d . U P A 2
H26C H 0.3685 0.3049 0.9283 0.023 Uiso 0.423(4) 1 calc R U P A 2
H26D H 0.5084 0.2958 0.8894 0.023 Uiso 0.423(4) 1 calc R U P A 2
C27B C 0.4197(10) 0.1875(6) 0.9116(4) 0.0252(18) Uani 0.423(4) 1 d . U P A 2
H27C H 0.3233 0.1675 0.9196 0.030 Uiso 0.423(4) 1 calc R U P A 2
H27D H 0.4579 0.1573 0.8779 0.030 Uiso 0.423(4) 1 calc R U P A 2
C28B C 0.5115(9) 0.1730(6) 0.9644(4) 0.0257(19) Uani 0.423(4) 1 d . U P A 2
H28D H 0.5077 0.1165 0.9750 0.039 Uiso 0.423(4) 1 calc R U P A 2
H28E H 0.4773 0.2051 0.9973 0.039 Uiso 0.423(4) 1 calc R U P A 2
H28F H 0.6091 0.1878 0.9553 0.039 Uiso 0.423(4) 1 calc R U P A 2
C29B C 0.4365(10) 0.4191(5) 0.8229(4) 0.0188(17) Uani 0.423(4) 1 d . U P A 2
H29C H 0.4738 0.4199 0.8633 0.023 Uiso 0.423(4) 1 calc R U P A 2
H29D H 0.4151 0.4746 0.8116 0.023 Uiso 0.423(4) 1 calc R U P A 2
C30B C 0.5519(6) 0.3868(5) 0.7818(2) 0.0227(13) Uani 0.423(4) 1 d . U P A 2
H30C H 0.5639 0.3290 0.7882 0.027 Uiso 0.423(4) 1 calc R U P A 2
H30D H 0.5236 0.3953 0.7405 0.027 Uiso 0.423(4) 1 calc R U P A 2
C31B C 0.6896(11) 0.4294(7) 0.7939(6) 0.026(2) Uani 0.423(4) 1 d . U P A 2
H31C H 0.7176 0.4202 0.8351 0.031 Uiso 0.423(4) 1 calc R U P A 2
H31D H 0.6761 0.4873 0.7883 0.031 Uiso 0.423(4) 1 calc R U P A 2
C32B C 0.8069(5) 0.4006(3) 0.7536(2) 0.0245(12) Uani 0.423(4) 1 d . U P A 2
H32D H 0.7797 0.4098 0.7128 0.037 Uiso 0.423(4) 1 calc R U P A 2
H32E H 0.8225 0.3436 0.7598 0.037 Uiso 0.423(4) 1 calc R U P A 2
H32F H 0.8940 0.4297 0.7622 0.037 Uiso 0.423(4) 1 calc R U P A 2
C33B C 0.2400(6) 0.3741(4) 0.7599(3) 0.0217(12) Uani 0.423(4) 1 d . U P A 2
H33C H 0.2338 0.4304 0.7476 0.026 Uiso 0.423(4) 1 calc R U P A 2
H33D H 0.3077 0.3475 0.7334 0.026 Uiso 0.423(4) 1 calc R U P A 2
C34B C 0.0972(6) 0.3366(4) 0.7510(2) 0.0285(14) Uani 0.423(4) 1 d . U P A 2
H34C H 0.0291 0.3587 0.7796 0.034 Uiso 0.423(4) 1 calc R U P A 2
H34D H 0.1037 0.2785 0.7575 0.034 Uiso 0.423(4) 1 calc R U P A 2
C35B C 0.0465(8) 0.3529(5) 0.6896(3) 0.0306(17) Uani 0.423(4) 1 d . U P A 2
H35C H -0.0544 0.3381 0.6865 0.037 Uiso 0.423(4) 1 calc R U P A 2
H35D H 0.0545 0.4106 0.6815 0.037 Uiso 0.423(4) 1 calc R U P A 2
C36B C 0.1257(11) 0.3097(8) 0.6466(6) 0.068(4) Uani 0.423(4) 1 d . U P A 2
H36D H 0.0802 0.3152 0.6083 0.102 Uiso 0.423(4) 1 calc R U P A 2
H36E H 0.1292 0.2533 0.6576 0.102 Uiso 0.423(4) 1 calc R U P A 2
H36F H 0.2219 0.3309 0.6446 0.102 Uiso 0.423(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4176(4) . ?
Br2 Fe1 2.4182(3) . ?
Fe1 N4 1.9765(17) . ?
Fe1 N1 1.9785(17) . ?
N1 N2 1.317(2) . ?
N1 C1 1.427(2) . ?
N2 C7 1.346(2) . ?
N3 N4 1.313(2) . ?
N3 C7 1.346(3) . ?
N4 C15 1.426(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.487(3) . ?
C8 C13 1.392(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C14 1.511(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.387(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5A C25A 1.518(6) . ?
N5A C29A 1.521(7) . ?
N5A C33A 1.542(7) . ?
N5A C21A 1.545(12) . ?
C21A C22A 1.519(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.562(18) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.57(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.525(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.537(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.531(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.529(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.532(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.511(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.536(6) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.551(7) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.533(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
N5B C21B 1.499(17) . ?
N5B C29B 1.505(10) . ?
N5B C25B 1.516(8) . ?
N5B C33B 1.535(11) . ?
C21B C22B 1.515(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.47(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.46(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.514(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.515(14) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.507(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.538(11) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.513(10) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.522(13) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.506(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.507(9) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.434(12) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 91.38(7) . . ?
N4 Fe1 Br1 113.38(5) . . ?
N1 Fe1 Br1 117.83(5) . . ?
N4 Fe1 Br2 114.66(5) . . ?
N1 Fe1 Br2 110.73(5) . . ?
Br1 Fe1 Br2 108.304(13) . . ?
N2 N1 C1 112.09(16) . . ?
N2 N1 Fe1 126.22(13) . . ?
C1 N1 Fe1 121.33(13) . . ?
N1 N2 C7 121.81(17) . . ?
N4 N3 C7 122.07(17) . . ?
N3 N4 C15 112.18(16) . . ?
N3 N4 Fe1 126.17(13) . . ?
C15 N4 Fe1 121.65(14) . . ?
C2 C1 C6 119.59(19) . . ?
C2 C1 N1 118.4(2) . . ?
C6 C1 N1 122.01(19) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N3 C7 N2 132.22(18) . . ?
N3 C7 C8 113.36(17) . . ?
N2 C7 C8 114.39(17) . . ?
C13 C8 C9 118.08(19) . . ?
C13 C8 C7 120.86(18) . . ?
C9 C8 C7 121.03(18) . . ?
C10 C9 C8 120.75(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 C14 121.9(2) . . ?
C12 C11 C14 120.2(2) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.63(19) . . ?
C20 C15 N4 118.53(19) . . ?
C16 C15 N4 121.84(19) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.3(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C25A N5A C29A 110.9(5) . . ?
C25A N5A C33A 105.7(4) . . ?
C29A N5A C33A 111.7(5) . . ?
C25A N5A C21A 106.7(5) . . ?
C29A N5A C21A 110.0(6) . . ?
C33A N5A C21A 111.7(6) . . ?
C22A C21A N5A 116.5(7) . . ?
C22A C21A H21A 108.2 . . ?
N5A C21A H21A 108.2 . . ?
C22A C21A H21B 108.2 . . ?
N5A C21A H21B 108.2 . . ?
H21A C21A H21B 107.3 . . ?
C21A C22A C23A 110.6(9) . . ?
C21A C22A H22A 109.5 . . ?
C23A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C23A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
C22A C23A C24A 112.5(13) . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N5A C25A C26A 116.5(6) . . ?
N5A C25A H25A 108.2 . . ?
C26A C25A H25A 108.2 . . ?
N5A C25A H25B 108.2 . . ?
C26A C25A H25B 108.2 . . ?
H25A C25A H25B 107.3 . . ?
C25A C26A C27A 108.4(6) . . ?
C25A C26A H26A 110.0 . . ?
C27A C26A H26A 110.0 . . ?
C25A C26A H26B 110.0 . . ?
C27A C26A H26B 110.0 . . ?
H26A C26A H26B 108.4 . . ?
C28A C27A C26A 112.6(6) . . ?
C28A C27A H27A 109.1 . . ?
C26A C27A H27A 109.1 . . ?
C28A C27A H27B 109.1 . . ?
C26A C27A H27B 109.1 . . ?
H27A C27A H27B 107.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N5A C29A C30A 113.9(4) . . ?
N5A C29A H29A 108.8 . . ?
C30A C29A H29A 108.8 . . ?
N5A C29A H29B 108.8 . . ?
C30A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C29A C30A C31A 110.1(4) . . ?
C29A C30A H30A 109.6 . . ?
C31A C30A H30A 109.6 . . ?
C29A C30A H30B 109.6 . . ?
C31A C30A H30B 109.6 . . ?
H30A C30A H30B 108.2 . . ?
C32A C31A C30A 113.9(4) . . ?
C32A C31A H31A 108.8 . . ?
C30A C31A H31A 108.8 . . ?
C32A C31A H31B 108.8 . . ?
C30A C31A H31B 108.8 . . ?
H31A C31A H31B 107.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A N5A 117.7(4) . . ?
C34A C33A H33A 107.9 . . ?
N5A C33A H33A 107.9 . . ?
C34A C33A H33B 107.9 . . ?
N5A C33A H33B 107.9 . . ?
H33A C33A H33B 107.2 . . ?
C33A C34A C35A 109.9(4) . . ?
C33A C34A H34A 109.7 . . ?
C35A C34A H34A 109.7 . . ?
C33A C34A H34B 109.7 . . ?
C35A C34A H34B 109.7 . . ?
H34A C34A H34B 108.2 . . ?
C36A C35A C34A 112.9(5) . . ?
C36A C35A H35A 109.0 . . ?
C34A C35A H35A 109.0 . . ?
C36A C35A H35B 109.0 . . ?
C34A C35A H35B 109.0 . . ?
H35A C35A H35B 107.8 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C21B N5B C29B 109.9(9) . . ?
C21B N5B C25B 106.9(7) . . ?
C29B N5B C25B 111.8(7) . . ?
C21B N5B C33B 109.9(8) . . ?
C29B N5B C33B 108.7(6) . . ?
C25B N5B C33B 109.7(7) . . ?
N5B C21B C22B 116.1(10) . . ?
N5B C21B H21C 108.3 . . ?
C22B C21B H21C 108.3 . . ?
N5B C21B H21D 108.3 . . ?
C22B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C23B C22B C21B 107.3(13) . . ?
C23B C22B H22C 110.2 . . ?
C21B C22B H22C 110.2 . . ?
C23B C22B H22D 110.3 . . ?
C21B C22B H22D 110.3 . . ?
H22C C22B H22D 108.5 . . ?
C24B C23B C22B 111(2) . . ?
C24B C23B H23C 109.5 . . ?
C22B C23B H23C 109.5 . . ?
C24B C23B H23D 109.5 . . ?
C22B C23B H23D 109.5 . . ?
H23C C23B H23D 108.1 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B N5B 115.7(8) . . ?
C26B C25B H25C 108.3 . . ?
N5B C25B H25C 108.3 . . ?
C26B C25B H25D 108.3 . . ?
N5B C25B H25D 108.3 . . ?
H25C C25B H25D 107.4 . . ?
C25B C26B C27B 110.5(8) . . ?
C25B C26B H26C 109.6 . . ?
C27B C26B H26C 109.6 . . ?
C25B C26B H26D 109.6 . . ?
C27B C26B H26D 109.6 . . ?
H26C C26B H26D 108.1 . . ?
C28B C27B C26B 112.2(8) . . ?
C28B C27B H27C 109.2 . . ?
C26B C27B H27C 109.2 . . ?
C28B C27B H27D 109.2 . . ?
C26B C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N5B C29B C30B 114.2(6) . . ?
N5B C29B H29C 108.7 . . ?
C30B C29B H29C 108.7 . . ?
N5B C29B H29D 108.7 . . ?
C30B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C31B C30B C29B 109.6(7) . . ?
C31B C30B H30C 109.8 . . ?
C29B C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
C29B C30B H30D 109.8 . . ?
H30C C30B H30D 108.2 . . ?
C30B C31B C32B 111.6(8) . . ?
C30B C31B H31C 109.3 . . ?
C32B C31B H31C 109.3 . . ?
C30B C31B H31D 109.3 . . ?
C32B C31B H31D 109.3 . . ?
H31C C31B H31D 108.0 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B N5B 117.1(5) . . ?
C34B C33B H33C 108.0 . . ?
N5B C33B H33C 108.0 . . ?
C34B C33B H33D 108.0 . . ?
N5B C33B H33D 108.0 . . ?
H33C C33B H33D 107.3 . . ?
C33B C34B C35B 109.6(6) . . ?
C33B C34B H34C 109.7 . . ?
C35B C34B H34C 109.7 . . ?
C33B C34B H34D 109.7 . . ?
C35B C34B H34D 109.7 . . ?
H34C C34B H34D 108.2 . . ?
C36B C35B C34B 112.2(7) . . ?
C36B C35B H35C 109.2 . . ?
C34B C35B H35C 109.2 . . ?
C36B C35B H35D 109.2 . . ?
C34B C35B H35D 109.2 . . ?
H35C C35B H35D 107.9 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.042


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_molan446_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1835143'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H53 Cl2 Fe N5'
_chemical_formula_weight         682.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1098(5)
_cell_length_b                   16.4746(8)
_cell_length_c                   23.8401(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3577.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.14

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52566
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7904
_reflns_number_gt                7410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+0.7065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7904
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.88384(3) 0.37364(2) 0.64808(2) 0.01411(7) Uani 1 1 d . . . . .
Cl1 Cl 1.09752(6) 0.39409(3) 0.69561(2) 0.02263(12) Uani 1 1 d . . . . .
N1 N 0.70065(18) 0.41112(10) 0.68479(7) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.6501(2) 0.37549(12) 0.73607(8) 0.0147(4) Uani 1 1 d . . . . .
Cl2 Cl 0.87351(6) 0.23915(3) 0.62415(2) 0.01917(11) Uani 1 1 d . . . . .
N2 N 0.60606(19) 0.46396(10) 0.66447(6) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.7498(2) 0.33228(13) 0.76872(9) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.849636 0.328505 0.757524 0.024 Uiso 1 1 calc R U . . .
N3 N 0.73823(18) 0.49606(11) 0.57687(7) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.7029(3) 0.29463(14) 0.81777(9) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.770916 0.264803 0.839838 0.029 Uiso 1 1 calc R U . . .
N4 N 0.85327(18) 0.44882(10) 0.58425(7) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.5583(3) 0.30022(14) 0.83468(10) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.526938 0.274341 0.868207 0.032 Uiso 1 1 calc R U . . .
N5 N 0.70128(18) 0.64991(10) 0.83676(7) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.4589(3) 0.34395(14) 0.80235(10) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.359633 0.348408 0.814204 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5030(2) 0.38096(13) 0.75318(9) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.434070 0.410005 0.731028 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6283(2) 0.50029(11) 0.61456(7) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.5057(2) 0.55362(12) 0.59603(8) 0.0138(4) Uani 1 1 d . . . . .
C9 C 0.3611(2) 0.53742(12) 0.61184(8) 0.0159(4) Uani 1 1 d . . . . .
H9 H 0.341257 0.493247 0.636297 0.019 Uiso 1 1 calc R U . . .
C10 C 0.2461(2) 0.58474(13) 0.59243(9) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.148634 0.572807 0.603946 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2716(2) 0.64957(13) 0.55625(8) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.4154(2) 0.66597(13) 0.54089(8) 0.0188(4) Uani 1 1 d . . . . .
H12 H 0.434991 0.710387 0.516599 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5312(2) 0.61912(13) 0.56013(8) 0.0173(4) Uani 1 1 d . . . . .
H13 H 0.628654 0.631626 0.548833 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1485(2) 0.70067(15) 0.53293(10) 0.0240(5) Uani 1 1 d . . . . .
H14A H 0.158248 0.704350 0.492072 0.036 Uiso 1 1 calc R U . . .
H14B H 0.153142 0.755219 0.549226 0.036 Uiso 1 1 calc R U . . .
H14C H 0.054060 0.675626 0.542342 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9549(2) 0.45516(13) 0.53860(8) 0.0153(4) Uani 1 1 d . . . . .
C16 C 1.0691(2) 0.39922(14) 0.53546(9) 0.0203(5) Uani 1 1 d . . . . .
H16 H 1.077420 0.357744 0.562961 0.024 Uiso 1 1 calc R U . . .
C17 C 1.1710(2) 0.40394(16) 0.49213(9) 0.0247(5) Uani 1 1 d . . . . .
H17 H 1.248832 0.365670 0.490159 0.030 Uiso 1 1 calc R U . . .
C18 C 1.1595(2) 0.46400(16) 0.45196(9) 0.0260(5) Uani 1 1 d . . . . .
H18 H 1.229387 0.467164 0.422464 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0455(3) 0.51968(15) 0.45485(9) 0.0248(5) Uani 1 1 d . . . . .
H19 H 1.037755 0.560948 0.427175 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9429(2) 0.51575(14) 0.49769(9) 0.0208(5) Uani 1 1 d . . . . .
H20 H 0.864914 0.553948 0.499276 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7873(2) 0.60323(13) 0.88083(8) 0.0170(4) Uani 1 1 d . . . . .
H21A H 0.720917 0.592256 0.912807 0.020 Uiso 1 1 calc R U . . .
H21B H 0.866836 0.638885 0.894781 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8558(2) 0.52316(13) 0.86283(8) 0.0192(4) Uani 1 1 d . . . . .
H22A H 0.923002 0.532326 0.830815 0.023 Uiso 1 1 calc R U . . .
H22B H 0.777997 0.485087 0.850645 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9407(2) 0.48676(15) 0.91203(9) 0.0229(5) Uani 1 1 d . . . . .
H23A H 1.011238 0.527422 0.926435 0.028 Uiso 1 1 calc R U . . .
H23B H 0.871260 0.473551 0.942655 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0236(3) 0.41025(14) 0.89516(10) 0.0262(5) Uani 1 1 d . . . . .
H24A H 0.953566 0.368848 0.882690 0.039 Uiso 1 1 calc R U . . .
H24B H 1.078971 0.389749 0.927425 0.039 Uiso 1 1 calc R U . . .
H24C H 1.091510 0.422945 0.864521 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7976(2) 0.66810(13) 0.78539(8) 0.0178(4) Uani 1 1 d . . . . .
H25A H 0.765632 0.720644 0.769359 0.021 Uiso 1 1 calc R U . . .
H25B H 0.899990 0.675032 0.798422 0.021 Uiso 1 1 calc R U . . .
C26 C 0.7973(2) 0.60524(14) 0.73849(9) 0.0205(4) Uani 1 1 d . . . . .
H26A H 0.698531 0.602695 0.721220 0.025 Uiso 1 1 calc R U . . .
H26B H 0.820282 0.551059 0.754151 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9110(2) 0.62753(15) 0.69376(9) 0.0247(5) Uani 1 1 d . . . . .
H27A H 1.008644 0.631830 0.711772 0.030 Uiso 1 1 calc R U . . .
H27B H 0.915987 0.583214 0.665780 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8778(3) 0.70653(16) 0.66365(10) 0.0367(6) Uani 1 1 d . . . . .
H28A H 0.946725 0.713593 0.632460 0.055 Uiso 1 1 calc R U . . .
H28B H 0.888077 0.751923 0.689926 0.055 Uiso 1 1 calc R U . . .
H28C H 0.777239 0.705105 0.649115 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5632(2) 0.60392(12) 0.82114(8) 0.0158(4) Uani 1 1 d . . . . .
H29A H 0.513033 0.586561 0.855973 0.019 Uiso 1 1 calc R U . . .
H29B H 0.591279 0.554361 0.800250 0.019 Uiso 1 1 calc R U . . .
C30 C 0.4553(2) 0.65274(13) 0.78555(9) 0.0180(4) Uani 1 1 d . . . . .
H30A H 0.510169 0.684992 0.757473 0.022 Uiso 1 1 calc R U . . .
H30B H 0.400496 0.690877 0.809866 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3473(2) 0.59665(13) 0.75555(8) 0.0192(4) Uani 1 1 d . . . . .
H31A H 0.283976 0.629667 0.730679 0.023 Uiso 1 1 calc R U . . .
H31B H 0.403147 0.558428 0.731644 0.023 Uiso 1 1 calc R U . . .
C32 C 0.2503(2) 0.54816(14) 0.79539(9) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.177683 0.517459 0.773718 0.033 Uiso 1 1 calc R U . . .
H32B H 0.199659 0.585353 0.820986 0.033 Uiso 1 1 calc R U . . .
H32C H 0.311132 0.510486 0.817107 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6634(2) 0.73215(13) 0.86194(8) 0.0167(4) Uani 1 1 d . . . . .
H33A H 0.609891 0.764087 0.833306 0.020 Uiso 1 1 calc R U . . .
H33B H 0.756138 0.761140 0.870066 0.020 Uiso 1 1 calc R U . . .
C34 C 0.5714(2) 0.73085(13) 0.91528(8) 0.0176(4) Uani 1 1 d . . . . .
H34A H 0.631891 0.711807 0.947185 0.021 Uiso 1 1 calc R U . . .
H34B H 0.487748 0.693100 0.910703 0.021 Uiso 1 1 calc R U . . .
C35 C 0.5149(3) 0.81628(13) 0.92696(9) 0.0209(5) Uani 1 1 d . . . . .
H35A H 0.451691 0.833744 0.895425 0.025 Uiso 1 1 calc R U . . .
H35B H 0.599361 0.854012 0.928945 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4275(3) 0.82181(15) 0.98158(9) 0.0252(5) Uani 1 1 d . . . . .
H36A H 0.398335 0.878280 0.988115 0.038 Uiso 1 1 calc R U . . .
H36B H 0.488570 0.803008 1.012843 0.038 Uiso 1 1 calc R U . . .
H36C H 0.339709 0.787706 0.978804 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.9817(17) . ?
Fe1 N1 1.9830(17) . ?
Fe1 Cl1 2.2774(6) . ?
Fe1 Cl2 2.2898(6) . ?
N1 N2 1.317(2) . ?
N1 C1 1.432(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.403(3) . ?
N2 C7 1.347(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
N3 N4 1.317(2) . ?
N3 C7 1.348(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
N4 C15 1.433(2) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
N5 C29 1.515(2) . ?
N5 C21 1.520(3) . ?
N5 C33 1.522(3) . ?
N5 C25 1.536(2) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.488(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C14 1.509(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(3) . ?
C15 C20 1.400(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.532(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 91.49(7) . . ?
N4 Fe1 Cl1 114.19(5) . . ?
N1 Fe1 Cl1 116.98(5) . . ?
N4 Fe1 Cl2 114.06(5) . . ?
N1 Fe1 Cl2 112.13(5) . . ?
Cl1 Fe1 Cl2 107.59(2) . . ?
N2 N1 C1 111.98(16) . . ?
N2 N1 Fe1 126.45(13) . . ?
C1 N1 Fe1 121.32(13) . . ?
C2 C1 C6 119.55(19) . . ?
C2 C1 N1 118.48(18) . . ?
C6 C1 N1 121.94(18) . . ?
N1 N2 C7 121.35(17) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N4 N3 C7 122.20(17) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N3 N4 C15 111.69(16) . . ?
N3 N4 Fe1 125.72(13) . . ?
C15 N4 Fe1 122.55(13) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C29 N5 C21 110.20(15) . . ?
C29 N5 C33 110.72(15) . . ?
C21 N5 C33 107.16(15) . . ?
C29 N5 C25 112.07(15) . . ?
C21 N5 C25 110.81(16) . . ?
C33 N5 C25 105.70(15) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N2 C7 N3 132.65(18) . . ?
N2 C7 C8 114.33(17) . . ?
N3 C7 C8 112.98(16) . . ?
C9 C8 C13 118.05(19) . . ?
C9 C8 C7 121.01(17) . . ?
C13 C8 C7 120.88(18) . . ?
C10 C9 C8 121.06(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.81(19) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 118.08(19) . . ?
C12 C11 C14 119.76(19) . . ?
C10 C11 C14 122.2(2) . . ?
C13 C12 C11 121.56(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.43(19) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.54(19) . . ?
C16 C15 N4 118.40(18) . . ?
C20 C15 N4 122.06(18) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N5 C21 C22 117.09(16) . . ?
N5 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
N5 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 109.35(17) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 111.91(18) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 116.83(17) . . ?
C26 C25 H25A 108.1 . . ?
N5 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
N5 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C27 110.27(18) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 113.6(2) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 114.05(16) . . ?
N5 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N5 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 110.85(18) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.50(17) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 116.22(17) . . ?
N5 C33 H33A 108.2 . . ?
C34 C33 H33A 108.2 . . ?
N5 C33 H33B 108.2 . . ?
C34 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 108.98(17) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 112.74(18) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.040

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_molan509_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1835144'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H77 Br Fe N8 O8'
_chemical_formula_weight         1270.13

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1421(7)
_cell_length_b                   11.1790(8)
_cell_length_c                   28.764(2)
_cell_angle_alpha                87.411(3)
_cell_angle_beta                 86.537(3)
_cell_angle_gamma                77.464(3)
_cell_volume                     3175.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9035
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.38

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.928
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86747
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12053
_reflns_number_gt                10625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+7.4846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12053
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.40412(3) 0.45900(2) 0.18336(2) 0.01544(7) Uani 1 1 d . . . . .
Fe1 Fe 0.52892(4) 0.80119(3) 0.25069(2) 0.00978(8) Uani 1 1 d . . . . .
O1 O 0.0038(2) 0.85859(19) 0.02705(7) 0.0258(5) Uani 1 1 d . . . . .
O2 O 1.10113(18) 0.25040(17) 0.10606(7) 0.0179(4) Uani 1 1 d . . . . .
O3 O 0.69311(19) 1.25738(18) 0.02088(7) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.1929(2) 0.27394(17) 0.41737(7) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.6966(2) 0.11335(19) 0.26799(7) 0.0283(5) Uani 1 1 d . . . . .
O6 O 0.7788(3) 0.4673(3) 0.48163(9) 0.0690(10) Uani 1 1 d . . . . .
O7 O -0.0332(3) 0.9745(2) 0.43564(8) 0.0350(6) Uani 1 1 d . . . . .
O8 O 0.6711(2) 0.7022(2) 0.02008(7) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.4188(2) 0.92716(19) 0.29097(7) 0.0108(4) Uani 1 1 d . . . . .
N2 N 0.4158(2) 0.92375(19) 0.33592(7) 0.0112(4) Uani 1 1 d . . . . .
N3 N 0.6429(2) 0.80333(19) 0.34134(7) 0.0117(4) Uani 1 1 d . . . . .
N4 N 0.6666(2) 0.79372(19) 0.29724(7) 0.0116(4) Uani 1 1 d . . . . .
N5 N 0.3125(2) 0.8238(2) 0.18065(8) 0.0148(5) Uani 1 1 d . . . . .
N6 N 0.7160(2) 0.60259(19) 0.19552(8) 0.0143(5) Uani 1 1 d . . . . .
N7 N 0.6268(2) 0.9736(2) 0.17881(8) 0.0143(5) Uani 1 1 d . . . . .
N8 N 0.4157(2) 0.6078(2) 0.30977(8) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.3095(2) 1.0195(2) 0.27349(9) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.1766(3) 1.0081(2) 0.28334(10) 0.0171(6) Uani 1 1 d . . . . .
H2 H 0.158492 0.940665 0.302013 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0706(3) 1.0953(3) 0.26589(10) 0.0216(6) Uani 1 1 d . . . . .
H3 H -0.020038 1.086860 0.272234 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0968(3) 1.1950(3) 0.23911(10) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.024185 1.254864 0.227240 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2293(3) 1.2070(2) 0.22974(9) 0.0170(6) Uani 1 1 d . . . . .
H5 H 0.247264 1.275716 0.211796 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3360(3) 1.1186(2) 0.24660(9) 0.0143(5) Uani 1 1 d . . . . .
H6 H 0.426679 1.126107 0.239700 0.017 Uiso 1 1 calc R U . . .
C7 C 0.5167(3) 0.8513(2) 0.35930(9) 0.0119(5) Uani 1 1 d . . . . .
C8 C 0.4957(3) 0.8452(2) 0.41051(9) 0.0130(5) Uani 1 1 d . . . . .
C9 C 0.3657(3) 0.8699(2) 0.43138(9) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.289869 0.887305 0.412422 0.020 Uiso 1 1 calc R U . . .
C10 C 0.3453(3) 0.8696(3) 0.47958(10) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.255636 0.888030 0.493046 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4536(3) 0.8427(2) 0.50849(9) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.5839(3) 0.8138(3) 0.48752(10) 0.0190(6) Uani 1 1 d . . . . .
H12 H 0.659491 0.792960 0.506530 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6048(3) 0.8151(2) 0.43960(9) 0.0168(6) Uani 1 1 d . . . . .
H13 H 0.694431 0.795233 0.426183 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4322(3) 0.8454(3) 0.56065(10) 0.0266(7) Uani 1 1 d . . . . .
H14A H 0.468474 0.912085 0.572281 0.040 Uiso 1 1 calc R U . . .
H14B H 0.478924 0.767046 0.574478 0.040 Uiso 1 1 calc R U . . .
H14C H 0.335214 0.858656 0.569187 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8085(2) 0.7507(2) 0.28496(9) 0.0123(5) Uani 1 1 d . . . . .
C16 C 0.8711(3) 0.6310(3) 0.29744(10) 0.0181(6) Uani 1 1 d . . . . .
H16 H 0.821363 0.579389 0.314673 0.022 Uiso 1 1 calc R U . . .
C17 C 1.0063(3) 0.5875(3) 0.28458(10) 0.0230(6) Uani 1 1 d . . . . .
H17 H 1.049391 0.505886 0.293093 0.028 Uiso 1 1 calc R U . . .
C18 C 1.0791(3) 0.6625(3) 0.25932(10) 0.0209(6) Uani 1 1 d . . . . .
H18 H 1.171671 0.632347 0.250379 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0161(3) 0.7812(3) 0.24726(10) 0.0187(6) Uani 1 1 d . . . . .
H19 H 1.066153 0.832760 0.230201 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8802(3) 0.8263(3) 0.25976(9) 0.0167(6) Uani 1 1 d . . . . .
H20 H 0.837231 0.907874 0.251114 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3922(3) 0.8129(2) 0.20883(9) 0.0130(5) Uani 1 1 d . . . . .
C22 C 0.6421(3) 0.6768(2) 0.21684(9) 0.0132(5) Uani 1 1 d . . . . .
C23 C 0.5944(2) 0.9140(2) 0.20967(9) 0.0123(5) Uani 1 1 d . . . . .
C24 C 0.4587(3) 0.6813(2) 0.28792(9) 0.0130(5) Uani 1 1 d . . . . .
C25 C 0.2290(3) 0.8312(2) 0.14310(9) 0.0142(5) Uani 1 1 d . . . . .
C26 C 0.1719(3) 0.9455(2) 0.12355(10) 0.0192(6) Uani 1 1 d . . . . .
H26 H 0.183748 1.018545 0.136795 0.023 Uiso 1 1 calc R U . . .
C27 C 0.0977(3) 0.9508(3) 0.08461(10) 0.0219(6) Uani 1 1 d . . . . .
H27 H 0.059333 1.028022 0.070555 0.026 Uiso 1 1 calc R U . . .
C28 C 0.0786(3) 0.8430(3) 0.06561(9) 0.0174(6) Uani 1 1 d . . . . .
C29 C 0.1332(3) 0.7298(3) 0.08636(10) 0.0189(6) Uani 1 1 d . . . . .
H29 H 0.118733 0.656646 0.073927 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2091(3) 0.7239(2) 0.12527(9) 0.0175(6) Uani 1 1 d . . . . .
H30 H 0.247024 0.646892 0.139584 0.021 Uiso 1 1 calc R U . . .
C31 C -0.0118(3) 0.7509(3) 0.00482(11) 0.0285(7) Uani 1 1 d . . . . .
H31A H -0.065780 0.774683 -0.022560 0.043 Uiso 1 1 calc R U . . .
H31B H -0.057837 0.701734 0.026713 0.043 Uiso 1 1 calc R U . . .
H31C H 0.077377 0.702461 -0.004901 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8142(3) 0.5162(2) 0.17171(9) 0.0134(5) Uani 1 1 d . . . . .
C33 C 0.7782(3) 0.4142(2) 0.15425(9) 0.0153(5) Uani 1 1 d . . . . .
H33 H 0.687431 0.404131 0.157486 0.018 Uiso 1 1 calc R U . . .
C34 C 0.8778(3) 0.3279(2) 0.13209(9) 0.0163(5) Uani 1 1 d . . . . .
H34 H 0.855636 0.257319 0.120078 0.020 Uiso 1 1 calc R U . . .
C35 C 1.0107(3) 0.3439(2) 0.12729(9) 0.0138(5) Uani 1 1 d . . . . .
C36 C 1.0451(3) 0.4468(2) 0.14425(9) 0.0156(5) Uani 1 1 d . . . . .
H36 H 1.135425 0.457854 0.140489 0.019 Uiso 1 1 calc R U . . .
C37 C 0.9456(3) 0.5333(2) 0.16676(9) 0.0159(5) Uani 1 1 d . . . . .
H37 H 0.967537 0.604022 0.178722 0.019 Uiso 1 1 calc R U . . .
C38 C 1.2371(3) 0.2656(3) 0.09746(10) 0.0214(6) Uani 1 1 d . . . . .
H38A H 1.292835 0.190826 0.084245 0.032 Uiso 1 1 calc R U . . .
H38B H 1.273616 0.281491 0.126800 0.032 Uiso 1 1 calc R U . . .
H38C H 1.238073 0.334977 0.075438 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6469(3) 1.0492(2) 0.14011(9) 0.0138(5) Uani 1 1 d . . . . .
C40 C 0.5689(3) 1.1664(2) 0.13685(9) 0.0157(5) Uani 1 1 d . . . . .
H40 H 0.506385 1.197035 0.161689 0.019 Uiso 1 1 calc R U . . .
C41 C 0.5815(3) 1.2397(2) 0.09742(9) 0.0151(5) Uani 1 1 d . . . . .
H41 H 0.527821 1.320489 0.095048 0.018 Uiso 1 1 calc R U . . .
C42 C 0.6731(3) 1.1939(2) 0.06141(9) 0.0145(5) Uani 1 1 d . . . . .
C43 C 0.7543(3) 1.0764(2) 0.06511(9) 0.0166(6) Uani 1 1 d . . . . .
H43 H 0.818018 1.046191 0.040538 0.020 Uiso 1 1 calc R U . . .
C44 C 0.7417(3) 1.0037(2) 0.10471(9) 0.0164(5) Uani 1 1 d . . . . .
H44 H 0.797124 0.923794 0.107667 0.020 Uiso 1 1 calc R U . . .
C45 C 0.6142(3) 1.3795(3) 0.01558(12) 0.0284(7) Uani 1 1 d . . . . .
H45A H 0.639421 1.415616 -0.014430 0.043 Uiso 1 1 calc R U . . .
H45B H 0.631176 1.429105 0.040882 0.043 Uiso 1 1 calc R U . . .
H45C H 0.517997 1.377271 0.016650 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3606(3) 0.5209(2) 0.33664(9) 0.0144(5) Uani 1 1 d . . . . .
C47 C 0.3364(3) 0.4199(2) 0.31486(9) 0.0157(5) Uani 1 1 d . . . . .
H47 H 0.358036 0.409191 0.282505 0.019 Uiso 1 1 calc R U . . .
C48 C 0.2799(3) 0.3345(2) 0.34138(9) 0.0152(5) Uani 1 1 d . . . . .
H48 H 0.262523 0.264800 0.327166 0.018 Uiso 1 1 calc R U . . .
C49 C 0.2489(3) 0.3516(2) 0.38866(9) 0.0153(5) Uani 1 1 d . . . . .
C50 C 0.2746(3) 0.4540(3) 0.41005(10) 0.0193(6) Uani 1 1 d . . . . .
H50 H 0.253504 0.464927 0.442418 0.023 Uiso 1 1 calc R U . . .
C51 C 0.3305(3) 0.5386(2) 0.38387(10) 0.0181(6) Uani 1 1 d . . . . .
H51 H 0.348169 0.608321 0.397997 0.022 Uiso 1 1 calc R U . . .
C52 C 0.1642(3) 0.1682(3) 0.39685(11) 0.0259(7) Uani 1 1 d . . . . .
H52A H 0.099237 0.194612 0.372603 0.039 Uiso 1 1 calc R U . . .
H52B H 0.125840 0.118920 0.420931 0.039 Uiso 1 1 calc R U . . .
H52C H 0.248008 0.118796 0.383009 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6996(3) 0.2304(3) 0.24638(10) 0.0257(7) Uani 1 1 d . . . . .
H53A H 0.613259 0.264833 0.231603 0.031 Uiso 1 1 calc R U . . .
H53B H 0.774194 0.222727 0.222109 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7215(3) 0.3132(3) 0.28471(11) 0.0268(7) Uani 1 1 d . . . . .
H54A H 0.813223 0.330709 0.281321 0.032 Uiso 1 1 calc R U . . .
H54B H 0.653716 0.391694 0.284109 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7038(4) 0.2386(3) 0.32952(12) 0.0416(9) Uani 1 1 d . . . . .
H55A H 0.791966 0.206889 0.343540 0.050 Uiso 1 1 calc R U . . .
H55B H 0.641900 0.289139 0.352509 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6446(3) 0.1350(3) 0.31452(10) 0.0239(6) Uani 1 1 d . . . . .
H56A H 0.672802 0.060939 0.334759 0.029 Uiso 1 1 calc R U . . .
H56B H 0.544546 0.158450 0.315821 0.029 Uiso 1 1 calc R U . . .
C57 C 0.6622(4) 0.4826(3) 0.45578(13) 0.0432(9) Uani 1 1 d . . . . .
H57A H 0.592799 0.553980 0.466525 0.052 Uiso 1 1 calc R U . . .
H57B H 0.623238 0.408518 0.459057 0.052 Uiso 1 1 calc R U . . .
C58 C 0.7096(4) 0.5033(3) 0.40541(12) 0.0378(8) Uani 1 1 d . . . . .
H58A H 0.692028 0.591807 0.396757 0.045 Uiso 1 1 calc R U . . .
H58B H 0.663536 0.461211 0.383855 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8613(4) 0.4479(3) 0.40433(12) 0.0396(9) Uani 1 1 d . . . . .
H59A H 0.885947 0.381316 0.381787 0.048 Uiso 1 1 calc R U . . .
H59B H 0.914186 0.511123 0.395802 0.048 Uiso 1 1 calc R U . . .
C60 C 0.8858(5) 0.3990(5) 0.45315(14) 0.0760(17) Uani 1 1 d . . . . .
H60A H 0.884846 0.310528 0.455614 0.091 Uiso 1 1 calc R U . . .
H60B H 0.974400 0.410173 0.462694 0.091 Uiso 1 1 calc R U . . .
C61 C -0.0449(3) 0.8739(3) 0.46706(11) 0.0260(7) Uani 1 1 d . . . . .
H61A H -0.140814 0.877404 0.477008 0.031 Uiso 1 1 calc R U . . .
H61B H 0.006726 0.875650 0.495058 0.031 Uiso 1 1 calc R U . . .
C62 C 0.0129(4) 0.7587(3) 0.44018(11) 0.0318(7) Uani 1 1 d . . . . .
H62A H -0.043737 0.697233 0.446098 0.038 Uiso 1 1 calc R U . . .
H62B H 0.106228 0.721859 0.449030 0.038 Uiso 1 1 calc R U . . .
C63 C 0.0115(4) 0.8029(3) 0.38893(12) 0.0370(8) Uani 1 1 d . . . . .
H63A H 0.104594 0.793707 0.374919 0.044 Uiso 1 1 calc R U . . .
H63B H -0.039171 0.756779 0.370596 0.044 Uiso 1 1 calc R U . . .
C64 C -0.0591(4) 0.9366(3) 0.39113(12) 0.0338(8) Uani 1 1 d . . . . .
H64A H -0.022458 0.985557 0.365999 0.041 Uiso 1 1 calc R U . . .
H64B H -0.157488 0.946534 0.387816 0.041 Uiso 1 1 calc R U . . .
C65 C 0.6912(4) 0.6781(4) 0.06874(12) 0.0382(8) Uani 1 1 d . . . . .
H65A H 0.768083 0.711334 0.078196 0.046 Uiso 1 1 calc R U . . .
H65B H 0.709912 0.588814 0.076043 0.046 Uiso 1 1 calc R U . . .
C66 C 0.5606(4) 0.7417(4) 0.09355(12) 0.0415(9) Uani 1 1 d . . . . .
H66A H 0.578669 0.775013 0.123267 0.050 Uiso 1 1 calc R U . . .
H66B H 0.499550 0.684208 0.100179 0.050 Uiso 1 1 calc R U . . .
C67 C 0.4987(3) 0.8447(4) 0.05980(11) 0.0354(8) Uani 1 1 d . . . . .
H67A H 0.492942 0.925891 0.073099 0.043 Uiso 1 1 calc R U . . .
H67B H 0.407138 0.837331 0.051972 0.043 Uiso 1 1 calc R U . . .
C68 C 0.5970(3) 0.8264(3) 0.01680(11) 0.0312(7) Uani 1 1 d . . . . .
H68A H 0.546801 0.841002 -0.012107 0.037 Uiso 1 1 calc R U . . .
H68B H 0.659001 0.883715 0.016568 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C22 1.869(3) . ?
Fe1 C21 1.870(3) . ?
Fe1 C23 1.886(3) . ?
Fe1 C24 1.909(3) . ?
Fe1 N1 1.970(2) . ?
Fe1 N4 1.979(2) . ?
O1 C28 1.365(3) . ?
O1 C31 1.431(4) . ?
O2 C35 1.371(3) . ?
O2 C38 1.432(3) . ?
O3 C42 1.365(3) . ?
O3 C45 1.431(3) . ?
O4 C49 1.360(3) . ?
O4 C52 1.437(3) . ?
O5 C56 1.420(4) . ?
O5 C53 1.428(3) . ?
O6 C57 1.410(5) . ?
O6 C60 1.421(5) . ?
O7 C64 1.423(4) . ?
O7 C61 1.431(4) . ?
O8 C68 1.430(4) . ?
O8 C65 1.432(4) . ?
N1 N2 1.290(3) . ?
N1 C1 1.439(3) . ?
N2 C7 1.353(3) . ?
N3 N4 1.282(3) . ?
N3 C7 1.357(3) . ?
N4 C15 1.442(3) . ?
N5 C21 1.163(3) . ?
N5 C25 1.401(3) . ?
N6 C22 1.161(3) . ?
N6 C32 1.398(3) . ?
N7 C23 1.160(3) . ?
N7 C39 1.399(3) . ?
N8 C24 1.155(3) . ?
N8 C46 1.403(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.393(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.476(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(4) . ?
C11 C14 1.504(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.384(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C25 C30 1.384(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.385(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.379(4) . ?
C39 C44 1.391(4) . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(4) . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.388(4) . ?
C46 C47 1.390(4) . ?
C47 C48 1.393(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(4) . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.526(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.506(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.522(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.528(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.499(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.519(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.533(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.513(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.514(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.523(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.533(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Fe1 C21 91.37(11) . . ?
C22 Fe1 C23 87.25(11) . . ?
C21 Fe1 C23 85.45(11) . . ?
C22 Fe1 C24 90.14(11) . . ?
C21 Fe1 C24 90.85(11) . . ?
C23 Fe1 C24 175.41(11) . . ?
C22 Fe1 N1 175.12(10) . . ?
C21 Fe1 N1 93.16(10) . . ?
C23 Fe1 N1 94.91(10) . . ?
C24 Fe1 N1 87.99(10) . . ?
C22 Fe1 N4 91.49(10) . . ?
C21 Fe1 N4 177.05(10) . . ?
C23 Fe1 N4 95.42(10) . . ?
C24 Fe1 N4 88.40(10) . . ?
N1 Fe1 N4 83.96(9) . . ?
C28 O1 C31 117.7(2) . . ?
C35 O2 C38 117.3(2) . . ?
C42 O3 C45 117.4(2) . . ?
C49 O4 C52 117.1(2) . . ?
C56 O5 C53 106.8(2) . . ?
C57 O6 C60 105.6(3) . . ?
C64 O7 C61 105.2(2) . . ?
C68 O8 C65 105.0(2) . . ?
N2 N1 C1 111.4(2) . . ?
N2 N1 Fe1 125.31(16) . . ?
C1 N1 Fe1 121.91(16) . . ?
N1 N2 C7 120.9(2) . . ?
N4 N3 C7 120.8(2) . . ?
N3 N4 C15 112.3(2) . . ?
N3 N4 Fe1 125.72(17) . . ?
C15 N4 Fe1 120.85(16) . . ?
C21 N5 C25 173.3(3) . . ?
C22 N6 C32 175.0(3) . . ?
C23 N7 C39 172.0(3) . . ?
C24 N8 C46 178.5(3) . . ?
C6 C1 C2 120.1(2) . . ?
C6 C1 N1 120.4(2) . . ?
C2 C1 N1 119.5(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 N3 125.9(2) . . ?
N2 C7 C8 116.1(2) . . ?
N3 C7 C8 116.8(2) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 120.5(2) . . ?
C13 C8 C7 121.6(2) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C14 121.4(3) . . ?
C12 C11 C14 120.7(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.5(2) . . ?
C20 C15 N4 120.3(2) . . ?
C16 C15 N4 119.1(2) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N5 C21 Fe1 175.4(2) . . ?
N6 C22 Fe1 177.3(2) . . ?
N7 C23 Fe1 168.8(2) . . ?
N8 C24 Fe1 178.8(2) . . ?
C30 C25 C26 121.5(2) . . ?
C30 C25 N5 118.9(2) . . ?
C26 C25 N5 119.6(2) . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O1 C28 C29 124.4(3) . . ?
O1 C28 C27 115.7(2) . . ?
C29 C28 C27 120.0(2) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 121.7(2) . . ?
C37 C32 N6 119.0(2) . . ?
C33 C32 N6 119.3(2) . . ?
C34 C33 C32 118.4(2) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
O2 C35 C36 124.2(2) . . ?
O2 C35 C34 115.0(2) . . ?
C36 C35 C34 120.8(2) . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C32 C37 C36 119.7(2) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.9(2) . . ?
C40 C39 N7 119.4(2) . . ?
C44 C39 N7 119.7(2) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 119.4(2) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
O3 C42 C41 124.4(2) . . ?
O3 C42 C43 115.0(2) . . ?
C41 C42 C43 120.6(2) . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C39 C44 H44 120.4 . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 121.9(2) . . ?
C51 C46 N8 119.4(2) . . ?
C47 C46 N8 118.7(2) . . ?
C46 C47 C48 118.7(2) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
O4 C49 C48 124.2(2) . . ?
O4 C49 C50 115.2(2) . . ?
C48 C49 C50 120.6(2) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C46 119.3(2) . . ?
C50 C51 H51 120.4 . . ?
C46 C51 H51 120.4 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 C54 106.9(2) . . ?
O5 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O5 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 103.7(2) . . ?
C55 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C56 C55 C54 104.5(3) . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
O5 C56 C55 104.9(2) . . ?
O5 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
O5 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.8 . . ?
O6 C57 C58 105.4(3) . . ?
O6 C57 H57A 110.7 . . ?
C58 C57 H57A 110.7 . . ?
O6 C57 H57B 110.7 . . ?
C58 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C57 C58 C59 103.9(3) . . ?
C57 C58 H58A 111.0 . . ?
C59 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
C59 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
C60 C59 C58 104.0(3) . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
O6 C60 C59 105.8(3) . . ?
O6 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O6 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O7 C61 C62 105.9(2) . . ?
O7 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O7 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 104.4(3) . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 103.5(3) . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
C62 C63 H63B 111.1 . . ?
H63A C63 H63B 109.0 . . ?
O7 C64 C63 105.6(3) . . ?
O7 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
O7 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.8 . . ?
O8 C65 C66 105.5(3) . . ?
O8 C65 H65A 110.6 . . ?
C66 C65 H65A 110.6 . . ?
O8 C65 H65B 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
C65 C66 C67 104.7(3) . . ?
C65 C66 H66A 110.8 . . ?
C67 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
C67 C66 H66B 110.8 . . ?
H66A C66 H66B 108.9 . . ?
C66 C67 C68 103.6(3) . . ?
C66 C67 H67A 111.0 . . ?
C68 C67 H67A 111.0 . . ?
C66 C67 H67B 111.0 . . ?
C68 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
O8 C68 C67 106.1(3) . . ?
O8 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
O8 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.066

