#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:46:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707433.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_7707433
loop_
_publ_author_name
'Lee, Justin L.'
'Oswald, Victoria F.'
'Biswas, Saborni'
'Hill, Ethan A.'
'Ziller, Joseph W.'
'Hendrich, Michael P.'
'Borovik, A. S.'
_publ_section_title
;
 Stepwise assembly of heterobimetallic complexes: synthesis, structure,
 and physical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8111
_journal_page_last               8119
_journal_paper_doi               10.1039/d1dt01021b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C52 H64 Cu F3 Fe N7 O7 P3 S'
_chemical_formula_weight         1200.46
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.9050(15)
_cell_angle_beta                 91.3032(14)
_cell_angle_gamma                98.1532(14)
_cell_formula_units_Z            4
_cell_length_a                   14.8537(13)
_cell_length_b                   17.1335(15)
_cell_length_c                   21.4044(19)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.54
_cell_volume                     5389.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.201
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane, methylene chloride'
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         31356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+2.2901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25498
_reflns_number_total             31356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01021b2.cif
_cod_data_source_block           asb608
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707432--7707435.cif.
;
_cod_database_code               7707433
_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_min   0.797
_shelx_estimated_absorpt_t_max   0.896
_exptl_absorpt_special_details
; 
Reflections not merged 
84207 Corrected reflections written to file asb608s.hkl 
Estimated minimum and maximum transmission:  0.6699  0.7461 
The ratio (0.8979) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.54376(2) 0.32988(2) 0.74991(2) 0.01150(4) Uani 1 1 d . . . . .
Fe1 Fe 0.75574(2) 0.30652(2) 0.80457(2) 0.00970(5) Uani 1 1 d . . . . .
P1 P 0.77238(3) 0.13308(2) 0.74080(2) 0.01263(8) Uani 1 1 d . . . . .
P2 P 0.74754(3) 0.47490(2) 0.74058(2) 0.01264(8) Uani 1 1 d . . . . .
P3 P 0.59856(3) 0.32231(2) 0.90176(2) 0.01161(8) Uani 1 1 d . . . . .
O1 O 0.64984(7) 0.27811(7) 0.75332(5) 0.0128(2) Uani 1 1 d . . . . .
H1 H 0.6451(16) 0.2310(14) 0.7435(11) 0.032(6) Uiso 1 1 d . . . . .
O2 O 0.67261(8) 0.13033(7) 0.72631(6) 0.0169(2) Uani 1 1 d . . . . .
O3 O 0.64723(8) 0.44834(7) 0.73779(5) 0.0156(2) Uani 1 1 d . . . . .
O4 O 0.54720(8) 0.34097(7) 0.84391(5) 0.0146(2) Uani 1 1 d . . . . .
N1 N 0.88012(9) 0.32624(8) 0.86353(6) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.81693(9) 0.21288(8) 0.77950(6) 0.0130(3) Uani 1 1 d . . . . .
N3 N 0.80428(9) 0.41671(8) 0.77995(7) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.70191(9) 0.30662(8) 0.88959(6) 0.0142(3) Uani 1 1 d . . . . .
N5 N 0.52706(10) 0.32195(8) 0.65135(6) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.43398(10) 0.38899(9) 0.74624(7) 0.0173(3) Uani 1 1 d . . . . .
N7 N 0.42921(10) 0.22049(8) 0.74082(7) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.90767(11) 0.20741(10) 0.80738(8) 0.0155(3) Uani 1 1 d . . . . .
H1A H 0.9470 0.1881 0.7756 0.019 Uiso 1 1 calc R U . . .
H1B H 0.9020 0.1698 0.8422 0.019 Uiso 1 1 calc R U . . .
C2 C 0.94944(10) 0.28822(9) 0.83139(8) 0.0147(3) Uani 1 1 d . . . . .
H2A H 1.0007 0.2833 0.8607 0.018 Uiso 1 1 calc R U . . .
H2B H 0.9733 0.3209 0.7961 0.018 Uiso 1 1 calc R U . . .
C3 C 0.89574(11) 0.44781(10) 0.80498(9) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.9024 0.5060 0.8090 0.024 Uiso 1 1 calc R U . . .
H3B H 0.9425 0.4338 0.7763 0.024 Uiso 1 1 calc R U . . .
C4 C 0.90814(12) 0.41219(10) 0.86865(8) 0.0187(3) Uani 1 1 d . . . . .
H4A H 0.9727 0.4237 0.8828 0.022 Uiso 1 1 calc R U . . .
H4B H 0.8706 0.4354 0.8997 0.022 Uiso 1 1 calc R U . . .
C5 C 0.76519(11) 0.31140(12) 0.94418(8) 0.0202(3) Uani 1 1 d . . . . .
H5A H 0.7393 0.2752 0.9768 0.024 Uiso 1 1 calc R U . . .
H5B H 0.7746 0.3657 0.9620 0.024 Uiso 1 1 calc R U . . .
C6 C 0.85514(11) 0.28880(11) 0.92349(8) 0.0180(3) Uani 1 1 d . . . . .
H6A H 0.9031 0.3062 0.9556 0.022 Uiso 1 1 calc R U . . .
H6B H 0.8499 0.2308 0.9186 0.022 Uiso 1 1 calc R U . . .
C7 C 0.79259(11) 0.05191(9) 0.79033(8) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.73928(12) 0.04149(11) 0.84302(8) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.6911 0.0718 0.8483 0.025 Uiso 1 1 calc R U . . .
C9 C 0.75578(14) -0.01273(12) 0.88801(9) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.7187 -0.0194 0.9236 0.034 Uiso 1 1 calc R U . . .
C10 C 0.82585(16) -0.05686(11) 0.88112(9) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.8372 -0.0937 0.9120 0.038 Uiso 1 1 calc R U . . .
C11 C 0.87942(16) -0.04735(12) 0.82906(10) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.9274 -0.0780 0.8240 0.039 Uiso 1 1 calc R U . . .
C12 C 0.86323(13) 0.00706(11) 0.78394(9) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.9007 0.0137 0.7485 0.030 Uiso 1 1 calc R U . . .
C13 C 0.83526(11) 0.12370(10) 0.67038(8) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.82926(13) 0.05147(12) 0.63794(9) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.7937 0.0061 0.6540 0.030 Uiso 1 1 calc R U . . .
C15 C 0.87481(15) 0.04542(14) 0.58245(9) 0.0330(5) Uani 1 1 d . . . . .
H15 H 0.8706 -0.0039 0.5609 0.040 Uiso 1 1 calc R U . . .
C16 C 0.92594(14) 0.11110(15) 0.55891(9) 0.0353(5) Uani 1 1 d . . . . .
H16 H 0.9576 0.1068 0.5212 0.042 Uiso 1 1 calc R U . . .
C17 C 0.93170(13) 0.18342(14) 0.58968(9) 0.0322(5) Uani 1 1 d . . . . .
H17 H 0.9664 0.2287 0.5727 0.039 Uiso 1 1 calc R U . . .
C18 C 0.88654(12) 0.18998(12) 0.64579(8) 0.0231(4) Uani 1 1 d . . . . .
H18 H 0.8909 0.2395 0.6670 0.028 Uiso 1 1 calc R U . . .
C19 C 0.79042(12) 0.48407(10) 0.66191(8) 0.0194(3) Uani 1 1 d . . . . .
C20 C 0.85992(14) 0.44344(12) 0.64312(9) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.8878 0.4123 0.6721 0.033 Uiso 1 1 calc R U . . .
C21 C 0.88901(17) 0.44835(16) 0.58124(11) 0.0443(6) Uani 1 1 d . . . . .
H21 H 0.9363 0.4203 0.5682 0.053 Uiso 1 1 calc R U . . .
C22 C 0.84854(19) 0.49427(17) 0.53925(11) 0.0490(7) Uani 1 1 d . . . . .
H22 H 0.8687 0.4979 0.4975 0.059 Uiso 1 1 calc R U . . .
C23 C 0.77970(18) 0.53444(16) 0.55731(10) 0.0434(6) Uani 1 1 d . . . . .
H23 H 0.7524 0.5658 0.5281 0.052 Uiso 1 1 calc R U . . .
C24 C 0.75007(15) 0.52931(12) 0.61794(9) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.7018 0.5567 0.6301 0.034 Uiso 1 1 calc R U . . .
C25 C 0.77287(11) 0.57255(9) 0.77695(8) 0.0154(3) Uani 1 1 d . . . . .
C26 C 0.80100(12) 0.64214(10) 0.74553(9) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.8091 0.6408 0.7016 0.024 Uiso 1 1 calc R U . . .
C27 C 0.81721(13) 0.71377(11) 0.77880(10) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.8357 0.7611 0.7571 0.031 Uiso 1 1 calc R U . . .
C28 C 0.80686(13) 0.71680(11) 0.84241(10) 0.0290(4) Uani 1 1 d . . . . .
H28 H 0.8188 0.7658 0.8645 0.035 Uiso 1 1 calc R U . . .
C29 C 0.77892(14) 0.64808(12) 0.87414(9) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.7713 0.6499 0.9181 0.034 Uiso 1 1 calc R U . . .
C30 C 0.76215(13) 0.57674(11) 0.84168(8) 0.0219(4) Uani 1 1 d . . . . .
H30 H 0.7430 0.5298 0.8637 0.026 Uiso 1 1 calc R U . . .
C31 C 0.60127(11) 0.40186(9) 0.95801(7) 0.0142(3) Uani 1 1 d . . . . .
C32 C 0.60045(11) 0.47847(10) 0.93715(8) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.5913 0.4874 0.8939 0.022 Uiso 1 1 calc R U . . .
C33 C 0.61301(12) 0.54188(10) 0.97942(9) 0.0215(4) Uani 1 1 d . . . . .
H33 H 0.6132 0.5940 0.9649 0.026 Uiso 1 1 calc R U . . .
C34 C 0.62525(12) 0.52907(10) 1.04247(9) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.6342 0.5725 1.0711 0.026 Uiso 1 1 calc R U . . .
C35 C 0.62454(12) 0.45314(10) 1.06408(8) 0.0195(3) Uani 1 1 d . . . . .
H35 H 0.6316 0.4444 1.1075 0.023 Uiso 1 1 calc R U . . .
C36 C 0.61349(11) 0.38996(10) 1.02182(8) 0.0163(3) Uani 1 1 d . . . . .
H36 H 0.6143 0.3380 1.0365 0.020 Uiso 1 1 calc R U . . .
C37 C 0.53652(11) 0.23572(9) 0.93659(7) 0.0134(3) Uani 1 1 d . . . . .
C38 C 0.44909(11) 0.23736(10) 0.95905(7) 0.0157(3) Uani 1 1 d . . . . .
H38 H 0.4262 0.2862 0.9627 0.019 Uiso 1 1 calc R U . . .
C39 C 0.39557(12) 0.16831(11) 0.97598(8) 0.0204(3) Uani 1 1 d . . . . .
H39 H 0.3364 0.1698 0.9914 0.024 Uiso 1 1 calc R U . . .
C40 C 0.42910(13) 0.09677(11) 0.97028(8) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.3919 0.0491 0.9806 0.027 Uiso 1 1 calc R U . . .
C41 C 0.51652(13) 0.09477(10) 0.94966(8) 0.0215(4) Uani 1 1 d . . . . .
H41 H 0.5397 0.0460 0.9469 0.026 Uiso 1 1 calc R U . . .
C42 C 0.57038(12) 0.16409(10) 0.93299(8) 0.0169(3) Uani 1 1 d . . . . .
H42 H 0.6304 0.1626 0.9191 0.020 Uiso 1 1 calc R U . . .
C43 C 0.61463(12) 0.32134(11) 0.62004(8) 0.0209(3) Uani 1 1 d . . . . .
H43A H 0.6581 0.3665 0.6351 0.031 Uiso 1 1 calc R U . . .
H43B H 0.6052 0.3248 0.5748 0.031 Uiso 1 1 calc R U . . .
H43C H 0.6386 0.2723 0.6295 0.031 Uiso 1 1 calc R U . . .
C44 C 0.49266(13) 0.39738(11) 0.63869(8) 0.0222(4) Uani 1 1 d . . . . .
H44A H 0.4733 0.3985 0.5942 0.027 Uiso 1 1 calc R U . . .
H44B H 0.5420 0.4419 0.6468 0.027 Uiso 1 1 calc R U . . .
C45 C 0.41301(13) 0.40668(11) 0.67980(8) 0.0235(4) Uani 1 1 d . . . . .
H45A H 0.3989 0.4613 0.6772 0.028 Uiso 1 1 calc R U . . .
H45B H 0.3587 0.3705 0.6646 0.028 Uiso 1 1 calc R U . . .
C46 C 0.45070(12) 0.46341(10) 0.78405(9) 0.0214(4) Uani 1 1 d . . . . .
H46A H 0.4622 0.4512 0.8278 0.032 Uiso 1 1 calc R U . . .
H46B H 0.3972 0.4908 0.7810 0.032 Uiso 1 1 calc R U . . .
H46C H 0.5037 0.4973 0.7682 0.032 Uiso 1 1 calc R U . . .
C47 C 0.35732(12) 0.33488(11) 0.77339(9) 0.0233(4) Uani 1 1 d . . . . .
H47A H 0.3006 0.3587 0.7688 0.028 Uiso 1 1 calc R U . . .
H47B H 0.3699 0.3294 0.8186 0.028 Uiso 1 1 calc R U . . .
C48 C 0.34301(12) 0.25342(11) 0.74231(9) 0.0233(4) Uani 1 1 d . . . . .
H48A H 0.2978 0.2179 0.7657 0.028 Uiso 1 1 calc R U . . .
H48B H 0.3189 0.2571 0.6991 0.028 Uiso 1 1 calc R U . . .
C49 C 0.43379(13) 0.16141(10) 0.78912(8) 0.0218(4) Uani 1 1 d . . . . .
H49A H 0.4940 0.1443 0.7894 0.033 Uiso 1 1 calc R U . . .
H49B H 0.3871 0.1159 0.7802 0.033 Uiso 1 1 calc R U . . .
H49C H 0.4233 0.1845 0.8300 0.033 Uiso 1 1 calc R U . . .
C50 C 0.44875(12) 0.18828(10) 0.67890(8) 0.0210(3) Uani 1 1 d . . . . .
H50A H 0.3979 0.1473 0.6654 0.025 Uiso 1 1 calc R U . . .
H50B H 0.5046 0.1631 0.6823 0.025 Uiso 1 1 calc R U . . .
C51 C 0.46141(12) 0.25183(11) 0.63025(8) 0.0208(3) Uani 1 1 d . . . . .
H51A H 0.4835 0.2296 0.5915 0.025 Uiso 1 1 calc R U . . .
H51B H 0.4018 0.2688 0.6203 0.025 Uiso 1 1 calc R U . . .
Cu2 Cu 0.40923(2) 0.81891(2) 0.74909(2) 0.01103(4) Uani 1 1 d . . . . .
Fe2 Fe 0.19889(2) 0.73966(2) 0.69362(2) 0.01065(5) Uani 1 1 d . . . . .
P4 P 0.19310(3) 0.56430(2) 0.75145(2) 0.01577(8) Uani 1 1 d . . . . .
P5 P 0.20001(3) 0.90096(2) 0.77040(2) 0.01438(8) Uani 1 1 d . . . . .
P6 P 0.35396(3) 0.80400(2) 0.59839(2) 0.01187(8) Uani 1 1 d . . . . .
O8 O 0.30930(8) 0.73632(7) 0.73927(6) 0.0140(2) Uani 1 1 d . . . . .
H8 H 0.3156(16) 0.6978(14) 0.7468(11) 0.025(6) Uiso 1 1 d . . . . .
O9 O 0.29358(8) 0.58532(7) 0.76297(7) 0.0238(3) Uani 1 1 d . . . . .
O10 O 0.30024(8) 0.89893(7) 0.77218(5) 0.0163(2) Uani 1 1 d . . . . .
O11 O 0.40674(8) 0.83705(7) 0.65610(5) 0.0144(2) Uani 1 1 d . . . . .
N8 N 0.07047(9) 0.72909(8) 0.63755(7) 0.0157(3) Uani 1 1 d . . . . .
N9 N 0.14827(9) 0.62523(8) 0.70647(7) 0.0156(3) Uani 1 1 d . . . . .
N10 N 0.14186(9) 0.82411(8) 0.73510(7) 0.0166(3) Uani 1 1 d . . . . .
N11 N 0.24759(9) 0.77451(8) 0.61038(6) 0.0154(3) Uani 1 1 d . . . . .
N12 N 0.42936(10) 0.80607(9) 0.84767(6) 0.0186(3) Uani 1 1 d . . . . .
N13 N 0.51113(9) 0.91140(8) 0.75962(6) 0.0162(3) Uani 1 1 d . . . . .
N14 N 0.53267(10) 0.74559(9) 0.75036(7) 0.0197(3) Uani 1 1 d . . . . .
C53 C 0.05883(12) 0.59544(10) 0.67743(9) 0.0211(4) Uani 1 1 d . . . . .
H53A H 0.0222 0.5610 0.7070 0.025 Uiso 0.53 1 calc R U P A 1
H53B H 0.0671 0.5637 0.6395 0.025 Uiso 0.53 1 calc R U P A 1
H53C H 0.0109 0.5975 0.7085 0.025 Uiso 0.47 1 calc R U P B 2
H53D H 0.0577 0.5397 0.6641 0.025 Uiso 0.47 1 calc R U P B 2
C54B C 0.0396(3) 0.6433(2) 0.62218(18) 0.0208(7) Uiso 0.47 1 d . . P C 2
H54A H -0.0264 0.6347 0.6118 0.025 Uiso 0.47 1 calc R U P C 2
H54B H 0.0723 0.6268 0.5855 0.025 Uiso 0.47 1 calc R U P C 2
C54 C 0.0095(2) 0.66348(18) 0.66020(15) 0.0170(6) Uiso 0.53 1 d . . P C 1
H54C H -0.0375 0.6457 0.6276 0.020 Uiso 0.53 1 calc R U P C 1
H54D H -0.0215 0.6807 0.6974 0.020 Uiso 0.53 1 calc R U P C 1
C55 C 0.04844(12) 0.83143(11) 0.71398(10) 0.0248(4) Uani 1 1 d . . . . .
H55A H 0.0376 0.8869 0.7187 0.030 Uiso 0.53 1 calc R U P C 1
H55B H 0.0042 0.7982 0.7397 0.030 Uiso 0.53 1 calc R U P C 1
H55C H 0.0499 0.8772 0.6862 0.030 Uiso 0.47 1 calc R U P C 2
H55D H 0.0121 0.8415 0.7507 0.030 Uiso 0.47 1 calc R U P C 2
C56B C 0.0029(3) 0.7580(2) 0.67939(17) 0.0187(7) Uiso 0.47 1 d . . P C 2
H56A H -0.0190 0.7168 0.7096 0.022 Uiso 0.47 1 calc R U P C 2
H56B H -0.0500 0.7703 0.6544 0.022 Uiso 0.47 1 calc R U P C 2
C56 C 0.0363(2) 0.8057(2) 0.64730(17) 0.0241(7) Uiso 0.53 1 d . . P C 1
H56C H 0.0699 0.8461 0.6207 0.029 Uiso 0.53 1 calc R U P C 1
H56D H -0.0289 0.8002 0.6350 0.029 Uiso 0.53 1 calc R U P C 1
C57 C 0.18209(12) 0.76873(13) 0.55715(8) 0.0258(4) Uani 1 1 d . . . . .
H57A H 0.2093 0.7471 0.5200 0.031 Uiso 0.53 1 calc R U P C 1
H57B H 0.1681 0.8220 0.5470 0.031 Uiso 0.53 1 calc R U P C 1
H57C H 0.1815 0.7177 0.5347 0.031 Uiso 0.47 1 calc R U P C 2
H57D H 0.2002 0.8117 0.5276 0.031 Uiso 0.47 1 calc R U P C 2
C58B C 0.0869(3) 0.7751(2) 0.58164(18) 0.0228(8) Uiso 0.47 1 d . . P C 2
H58A H 0.0819 0.8310 0.5912 0.027 Uiso 0.47 1 calc R U P C 2
H58B H 0.0403 0.7558 0.5491 0.027 Uiso 0.47 1 calc R U P C 2
C58 C 0.0974(2) 0.7173(2) 0.57227(16) 0.0221(7) Uiso 0.53 1 d . . P C 1
H58C H 0.1059 0.6615 0.5657 0.027 Uiso 0.53 1 calc R U P C 1
H58D H 0.0478 0.7283 0.5435 0.027 Uiso 0.53 1 calc R U P C 1
C59 C 0.16919(11) 0.46856(10) 0.71255(8) 0.0162(3) Uani 1 1 d . . . . .
C60 C 0.19614(13) 0.46443(11) 0.65052(9) 0.0228(4) Uani 1 1 d . . . . .
H60 H 0.2244 0.5108 0.6312 0.027 Uiso 1 1 calc R U . . .
C61 C 0.18246(13) 0.39434(11) 0.61681(9) 0.0251(4) Uani 1 1 d . . . . .
H61 H 0.2011 0.3926 0.5747 0.030 Uiso 1 1 calc R U . . .
C62 C 0.14128(13) 0.32625(11) 0.64471(9) 0.0242(4) Uani 1 1 d . . . . .
H62 H 0.1317 0.2778 0.6217 0.029 Uiso 1 1 calc R U . . .
C63 C 0.11417(13) 0.32905(10) 0.70597(9) 0.0226(4) Uani 1 1 d . . . . .
H63 H 0.0861 0.2824 0.7250 0.027 Uiso 1 1 calc R U . . .
C64 C 0.12776(11) 0.40007(10) 0.73991(8) 0.0179(3) Uani 1 1 d . . . . .
H64 H 0.1086 0.4016 0.7819 0.021 Uiso 1 1 calc R U . . .
C65 C 0.13748(12) 0.55960(10) 0.82606(8) 0.0216(4) Uani 1 1 d . . . . .
C66 C 0.16318(14) 0.51013(12) 0.87289(9) 0.0297(4) Uani 1 1 d . . . . .
H66 H 0.2050 0.4745 0.8640 0.036 Uiso 1 1 calc R U . . .
C67 C 0.12754(17) 0.51313(15) 0.93234(10) 0.0410(6) Uani 1 1 d . . . . .
H67 H 0.1448 0.4793 0.9639 0.049 Uiso 1 1 calc R U . . .
C68 C 0.06752(18) 0.56483(15) 0.94556(10) 0.0435(6) Uani 1 1 d . . . . .
H68 H 0.0439 0.5668 0.9863 0.052 Uiso 1 1 calc R U . . .
C69 C 0.04110(17) 0.61415(13) 0.90006(11) 0.0393(6) Uani 1 1 d . . . . .
H69 H -0.0006 0.6496 0.9094 0.047 Uiso 1 1 calc R U . . .
C70 C 0.07636(14) 0.61124(11) 0.84038(10) 0.0279(4) Uani 1 1 d . . . . .
H70 H 0.0584 0.6450 0.8091 0.033 Uiso 1 1 calc R U . . .
C71 C 0.15646(12) 0.90994(10) 0.84820(8) 0.0193(3) Uani 1 1 d . . . . .
C72 C 0.09579(13) 0.84943(11) 0.87264(9) 0.0255(4) Uani 1 1 d . . . . .
H72 H 0.0763 0.8031 0.8482 0.031 Uiso 1 1 calc R U . . .
C73 C 0.06335(16) 0.85635(14) 0.93302(10) 0.0351(5) Uani 1 1 d . . . . .
H73 H 0.0225 0.8147 0.9498 0.042 Uiso 1 1 calc R U . . .
C74 C 0.09115(18) 0.92416(15) 0.96809(10) 0.0416(6) Uani 1 1 d . . . . .
H74 H 0.0683 0.9294 1.0088 0.050 Uiso 1 1 calc R U . . .
C75 C 0.15196(18) 0.98450(14) 0.94457(10) 0.0400(5) Uani 1 1 d . . . . .
H75 H 0.1710 1.0309 0.9691 0.048 Uiso 1 1 calc R U . . .
C76 C 0.18508(15) 0.97704(12) 0.88505(9) 0.0299(4) Uani 1 1 d . . . . .
H76 H 0.2277 1.0181 0.8692 0.036 Uiso 1 1 calc R U . . .
C77 C 0.17580(12) 0.98602(10) 0.72775(8) 0.0179(3) Uani 1 1 d . . . . .
C78 C 0.11807(13) 1.03883(11) 0.74593(9) 0.0260(4) Uani 1 1 d . . . . .
H78 H 0.0922 1.0355 0.7861 0.031 Uiso 1 1 calc R U . . .
C79 C 0.09833(15) 1.09669(12) 0.70489(11) 0.0351(5) Uani 1 1 d . . . . .
H79 H 0.0589 1.1328 0.7174 0.042 Uiso 1 1 calc R U . . .
C80 C 0.13512(15) 1.10229(12) 0.64668(10) 0.0319(5) Uani 1 1 d . . . . .
H80 H 0.1207 1.1419 0.6191 0.038 Uiso 1 1 calc R U . . .
C81 C 0.19295(16) 1.05054(13) 0.62820(10) 0.0341(5) Uani 1 1 d . . . . .
H81 H 0.2191 1.0547 0.5881 0.041 Uiso 1 1 calc R U . . .
C82 C 0.21280(15) 0.99235(12) 0.66853(9) 0.0302(4) Uani 1 1 d . . . . .
H82 H 0.2521 0.9564 0.6556 0.036 Uiso 1 1 calc R U . . .
C83 C 0.36685(11) 0.87788(10) 0.53857(7) 0.0146(3) Uani 1 1 d . . . . .
C84 C 0.37899(12) 0.95743(10) 0.55617(8) 0.0192(3) Uani 1 1 d . . . . .
H84 H 0.3827 0.9721 0.5992 0.023 Uiso 1 1 calc R U . . .
C85 C 0.38564(14) 1.01531(11) 0.51118(9) 0.0248(4) Uani 1 1 d . . . . .
H85 H 0.3931 1.0694 0.5234 0.030 Uiso 1 1 calc R U . . .
C86 C 0.38126(13) 0.99370(11) 0.44819(9) 0.0245(4) Uani 1 1 d . . . . .
H86 H 0.3858 1.0333 0.4174 0.029 Uiso 1 1 calc R U . . .
C87 C 0.37038(12) 0.91546(11) 0.43017(8) 0.0218(4) Uani 1 1 d . . . . .
H87 H 0.3684 0.9011 0.3871 0.026 Uiso 1 1 calc R U . . .
C88 C 0.36236(12) 0.85754(10) 0.47512(8) 0.0183(3) Uani 1 1 d . . . . .
H88 H 0.3537 0.8035 0.4625 0.022 Uiso 1 1 calc R U . . .
C89 C 0.40605(11) 0.72224(9) 0.56835(7) 0.0135(3) Uani 1 1 d . . . . .
C90 C 0.49488(11) 0.73485(10) 0.54649(7) 0.0160(3) Uani 1 1 d . . . . .
H90 H 0.5240 0.7872 0.5406 0.019 Uiso 1 1 calc R U . . .
C91 C 0.54089(12) 0.67196(11) 0.53329(8) 0.0199(3) Uani 1 1 d . . . . .
H91 H 0.6013 0.6811 0.5186 0.024 Uiso 1 1 calc R U . . .
C92 C 0.49820(13) 0.59548(11) 0.54164(8) 0.0214(4) Uani 1 1 d . . . . .
H92 H 0.5303 0.5523 0.5339 0.026 Uiso 1 1 calc R U . . .
C93 C 0.40943(13) 0.58176(10) 0.56115(8) 0.0222(4) Uani 1 1 d . . . . .
H93 H 0.3800 0.5292 0.5654 0.027 Uiso 1 1 calc R U . . .
C94 C 0.36296(12) 0.64501(10) 0.57458(8) 0.0189(3) Uani 1 1 d . . . . .
H94 H 0.3019 0.6355 0.5880 0.023 Uiso 1 1 calc R U . . .
C95 C 0.34292(14) 0.79065(14) 0.88046(9) 0.0307(5) Uani 1 1 d . . . . .
H95A H 0.3075 0.8339 0.8732 0.046 Uiso 1 1 calc R U . . .
H95B H 0.3553 0.7867 0.9254 0.046 Uiso 1 1 calc R U . . .
H95C H 0.3083 0.7410 0.8647 0.046 Uiso 1 1 calc R U . . .
C96B C 0.4512(4) 0.8941(3) 0.8660(3) 0.0196(11) Uiso 0.32 1 d . . P D 2
H96A H 0.3974 0.9210 0.8579 0.024 Uiso 0.32 1 calc R U P D 2
H96B H 0.4683 0.9003 0.9109 0.024 Uiso 0.32 1 calc R U P D 2
C96 C 0.49363(19) 0.87600(15) 0.87089(12) 0.0202(5) Uiso 0.68 1 d . . P D 1
H96C H 0.5552 0.8611 0.8768 0.024 Uiso 0.68 1 calc R U P D 1
H96D H 0.4736 0.8940 0.9118 0.024 Uiso 0.68 1 calc R U P D 1
C97B C 0.5285(4) 0.9287(3) 0.8272(3) 0.0190(11) Uiso 0.32 1 d . . P D 2
H97A H 0.5393 0.9866 0.8342 0.023 Uiso 0.32 1 calc R U P D 2
H97B H 0.5842 0.9074 0.8407 0.023 Uiso 0.32 1 calc R U P D 2
C97 C 0.4969(2) 0.94228(16) 0.82474(12) 0.0187(5) Uiso 0.68 1 d . . P D 1
H97C H 0.5472 0.9845 0.8366 0.022 Uiso 0.68 1 calc R U P D 1
H97D H 0.4392 0.9649 0.8255 0.022 Uiso 0.68 1 calc R U P D 1
C98 C 0.49733(13) 0.97762(10) 0.71853(9) 0.0238(4) Uani 1 1 d . . . . .
H98A H 0.5037 0.9618 0.6748 0.036 Uiso 1 1 calc R U . . .
H98B H 0.5429 1.0233 0.7292 0.036 Uiso 1 1 calc R U . . .
H98C H 0.4363 0.9915 0.7243 0.036 Uiso 1 1 calc R U . . .
C99 C 0.60222(19) 0.88845(16) 0.75322(15) 0.0198(6) Uiso 0.68 1 d . . P D 1
H99A H 0.6308 0.8861 0.7953 0.024 Uiso 0.68 1 calc R U P D 1
H99B H 0.6404 0.9292 0.7295 0.024 Uiso 0.68 1 calc R U P D 1
C99B C 0.5934(4) 0.8784(4) 0.7304(3) 0.0206(12) Uiso 0.32 1 d . . P D 2
H99C H 0.5821 0.8717 0.6847 0.025 Uiso 0.32 1 calc R U P D 2
H99D H 0.6485 0.9178 0.7371 0.025 Uiso 0.32 1 calc R U P D 2
C100 C 0.59966(17) 0.80900(15) 0.72006(12) 0.0183(5) Uiso 0.68 1 d . . P D 1
H10A H 0.6612 0.7932 0.7215 0.022 Uiso 0.68 1 calc R U P D 1
H10B H 0.5816 0.8137 0.6756 0.022 Uiso 0.68 1 calc R U P D 1
C101 C 0.52356(14) 0.67635(11) 0.70894(9) 0.0245(4) Uani 1 1 d . . . . .
H10C H 0.4729 0.6377 0.7223 0.037 Uiso 1 1 calc R U . . .
H10D H 0.5800 0.6529 0.7107 0.037 Uiso 1 1 calc R U . . .
H10E H 0.5116 0.6920 0.6660 0.037 Uiso 1 1 calc R U . . .
C102 C 0.5127(4) 0.7029(3) 0.8164(2) 0.0189(10) Uiso 0.32 1 d . . P D 2
H10F H 0.4594 0.6612 0.8113 0.023 Uiso 0.32 1 calc R U P D 2
H10G H 0.5657 0.6774 0.8294 0.023 Uiso 0.32 1 calc R U P D 2
C103 C 0.47502(18) 0.73168(17) 0.85408(13) 0.0188(5) Uiso 0.68 1 d . . P D 1
H10H H 0.4943 0.7270 0.8983 0.023 Uiso 0.68 1 calc R U P D 1
H10I H 0.4298 0.6850 0.8431 0.023 Uiso 0.68 1 calc R U P D 1
C105 C 0.6121(4) 0.8002(3) 0.7567(3) 0.0198(11) Uiso 0.32 1 d . . P D 2
H10J H 0.6620 0.7809 0.7338 0.024 Uiso 0.32 1 calc R U P D 2
H10K H 0.6309 0.8072 0.8013 0.024 Uiso 0.32 1 calc R U P D 2
C106 C 0.55680(19) 0.73101(16) 0.81328(12) 0.0199(5) Uiso 0.68 1 d . . P D 1
H10L H 0.6066 0.7721 0.8283 0.024 Uiso 0.68 1 calc R U P D 1
H10M H 0.5787 0.6792 0.8157 0.024 Uiso 0.68 1 calc R U P D 1
C107 C 0.4941(4) 0.7618(3) 0.8668(3) 0.0165(10) Uiso 0.32 1 d . . P D 2
H10N H 0.4736 0.7330 0.9048 0.020 Uiso 0.32 1 calc R U P D 2
H10O H 0.5512 0.7971 0.8777 0.020 Uiso 0.32 1 calc R U P D 2
S1 S 0.16398(3) 0.25414(3) 0.96587(2) 0.01668(9) Uani 0.93 1 d . . P E 1
S1B S 0.1717(6) 0.2919(6) 0.9444(4) 0.0364(17) Uiso 0.07 1 d . . P E 2
F1 F 0.08599(8) 0.15732(7) 0.87769(6) 0.0374(3) Uani 1 1 d . . . . .
F2B F 0.1419(18) 0.1542(16) 0.9850(13) 0.057(7) Uiso 0.07 1 d . . P E 2
F2 F 0.16357(9) 0.26338(8) 0.84331(6) 0.0341(3) Uani 0.93 1 d . . P E 1
F3 F 0.23251(8) 0.17067(7) 0.88001(6) 0.0330(3) Uani 1 1 d . . . . .
O5 O 0.16560(11) 0.18794(10) 1.00613(7) 0.0293(3) Uani 0.93 1 d . . P E 1
O5B O 0.1839(17) 0.3236(15) 0.8825(12) 0.045(6) Uiso 0.07 1 d . . P E 2
O6 O 0.24763(10) 0.30759(9) 0.96664(7) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.08220(10) 0.29031(9) 0.96726(7) 0.0311(3) Uani 1 1 d . . . . .
C52 C 0.16149(13) 0.20900(12) 0.88781(9) 0.0207(4) Uani 0.93 1 d . . P E 1
C52B C 0.144(3) 0.193(2) 0.9264(19) 0.045(8) Uiso 0.07 1 d . . P E 2
S2B S 0.8111(3) 0.7496(3) 0.5273(2) 0.0336(12) Uiso 0.15 1 d . . P F 2
S2 S 0.81564(4) 0.77832(5) 0.51615(3) 0.02357(12) Uani 0.85 1 d . . P F 1
F4 F 0.69441(9) 0.83880(8) 0.58100(6) 0.0409(3) Uani 1 1 d . . . . .
F5 F 0.72406(11) 0.72922(9) 0.61485(7) 0.0381(3) Uani 0.85 1 d . . P F 1
F5B F 0.7824(8) 0.8971(7) 0.5219(5) 0.063(3) Uiso 0.15 1 d . . P F 2
F6B F 0.8360(7) 0.8644(6) 0.6097(5) 0.043(3) Uiso 0.15 1 d . . P F 2
F6 F 0.81869(10) 0.83532(11) 0.63183(8) 0.0362(4) Uani 0.85 1 d . . P F 1
O12 O 0.74071(10) 0.74342(11) 0.47614(7) 0.0439(4) Uani 1 1 d . . . . .
O13 O 0.87694(12) 0.72413(12) 0.53309(10) 0.0414(5) Uani 0.85 1 d . . P F 1
O13B O 0.8100(9) 0.7001(8) 0.5775(6) 0.057(3) Uiso 0.15 1 d . . P F 2
O14 O 0.85849(15) 0.85575(12) 0.50058(10) 0.0483(5) Uani 0.85 1 d . . P F 1
O14B O 0.8978(8) 0.7784(7) 0.5038(6) 0.046(3) Uiso 0.15 1 d . . P F 2
C104 C 0.76109(15) 0.79671(13) 0.58938(10) 0.0227(4) Uani 0.85 1 d . . P F 1
C108 C 0.7785(10) 0.8386(9) 0.5624(7) 0.030(3) Uiso 0.15 1 d . . P F 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 90.32(5) . . ?
O1 Cu1 N6 177.83(6) . . ?
O4 Cu1 N6 89.58(5) . . ?
O1 Cu1 N5 95.35(5) . . ?
O4 Cu1 N5 174.23(5) . . ?
N6 Cu1 N5 84.79(6) . . ?
O1 Cu1 N7 100.49(5) . . ?
O4 Cu1 N7 97.73(5) . . ?
N6 Cu1 N7 81.67(6) . . ?
N5 Cu1 N7 80.24(5) . . ?
O1 Cu1 O3 85.70(5) . . ?
O4 Cu1 O3 92.95(4) . . ?
N6 Cu1 O3 92.14(5) . . ?
N5 Cu1 O3 88.52(5) . . ?
N7 Cu1 O3 167.59(4) . . ?
O1 Cu1 Fe1 26.36(3) . . ?
O4 Cu1 Fe1 71.18(3) . . ?
N6 Cu1 Fe1 152.06(4) . . ?
N5 Cu1 Fe1 114.53(4) . . ?
N7 Cu1 Fe1 119.96(4) . . ?
O3 Cu1 Fe1 69.58(3) . . ?
O1 Fe1 N4 101.14(5) . . ?
O1 Fe1 N3 104.85(5) . . ?
N4 Fe1 N3 110.55(6) . . ?
O1 Fe1 N2 95.73(5) . . ?
N4 Fe1 N2 117.76(6) . . ?
N3 Fe1 N2 121.94(6) . . ?
O1 Fe1 N1 173.98(5) . . ?
N4 Fe1 N1 79.60(5) . . ?
N3 Fe1 N1 80.30(5) . . ?
N2 Fe1 N1 78.74(5) . . ?
O1 Fe1 Cu1 26.62(3) . . ?
N4 Fe1 Cu1 85.53(4) . . ?
N3 Fe1 Cu1 90.63(4) . . ?
N2 Fe1 Cu1 122.24(4) . . ?
N1 Fe1 Cu1 158.51(4) . . ?
O2 P1 N2 113.27(7) . . ?
O2 P1 C13 111.22(7) . . ?
N2 P1 C13 109.28(8) . . ?
O2 P1 C7 110.77(7) . . ?
N2 P1 C7 105.20(7) . . ?
C13 P1 C7 106.74(8) . . ?
O3 P2 N3 113.61(7) . . ?
O3 P2 C19 109.69(7) . . ?
N3 P2 C19 109.30(8) . . ?
O3 P2 C25 110.59(7) . . ?
N3 P2 C25 107.16(7) . . ?
C19 P2 C25 106.21(8) . . ?
O4 P3 N4 114.19(7) . . ?
O4 P3 C31 109.39(7) . . ?
N4 P3 C31 108.88(7) . . ?
O4 P3 C37 108.39(7) . . ?
N4 P3 C37 108.99(7) . . ?
C31 P3 C37 106.73(7) . . ?
Fe1 O1 Cu1 127.03(6) . . ?
P2 O3 Cu1 138.61(7) . . ?
P3 O4 Cu1 143.07(7) . . ?
C2 N1 C4 110.55(13) . . ?
C2 N1 C6 112.12(13) . . ?
C4 N1 C6 113.95(13) . . ?
C2 N1 Fe1 107.12(9) . . ?
C4 N1 Fe1 107.11(10) . . ?
C6 N1 Fe1 105.50(9) . . ?
C1 N2 P1 113.39(10) . . ?
C1 N2 Fe1 117.75(10) . . ?
P1 N2 Fe1 128.01(8) . . ?
C3 N3 P2 118.91(11) . . ?
C3 N3 Fe1 115.69(10) . . ?
P2 N3 Fe1 125.16(8) . . ?
C5 N4 P3 117.47(11) . . ?
C5 N4 Fe1 117.44(10) . . ?
P3 N4 Fe1 123.49(7) . . ?
C43 N5 C44 109.24(14) . . ?
C43 N5 C51 109.79(13) . . ?
C44 N5 C51 112.52(14) . . ?
C43 N5 Cu1 112.03(10) . . ?
C44 N5 Cu1 100.55(10) . . ?
C51 N5 Cu1 112.43(10) . . ?
C46 N6 C45 109.95(13) . . ?
C46 N6 C47 109.37(14) . . ?
C45 N6 C47 110.99(14) . . ?
C46 N6 Cu1 111.30(10) . . ?
C45 N6 Cu1 109.39(10) . . ?
C47 N6 Cu1 105.79(10) . . ?
C49 N7 C48 111.58(14) . . ?
C49 N7 C50 110.59(14) . . ?
C48 N7 C50 113.74(14) . . ?
C49 N7 Cu1 114.40(11) . . ?
C48 N7 Cu1 105.25(10) . . ?
C50 N7 Cu1 100.82(10) . . ?
N2 C1 C2 108.82(13) . . ?
N1 C2 C1 109.52(13) . . ?
N3 C3 C4 108.44(13) . . ?
N1 C4 C3 108.73(13) . . ?
N4 C5 C6 108.88(13) . . ?
N1 C6 C5 109.70(13) . . ?
C8 C7 C12 118.43(16) . . ?
C8 C7 P1 115.71(13) . . ?
C12 C7 P1 125.33(13) . . ?
C9 C8 C7 120.77(17) . . ?
C10 C9 C8 120.25(18) . . ?
C9 C10 C11 119.77(18) . . ?
C10 C11 C12 120.15(19) . . ?
C11 C12 C7 120.62(18) . . ?
C18 C13 C14 119.04(16) . . ?
C18 C13 P1 119.83(14) . . ?
C14 C13 P1 121.02(14) . . ?
C15 C14 C13 120.72(19) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 120.57(18) . . ?
C16 C17 C18 120.1(2) . . ?
C13 C18 C17 119.82(19) . . ?
C20 C19 C24 118.86(17) . . ?
C20 C19 P2 120.89(14) . . ?
C24 C19 P2 120.16(15) . . ?
C19 C20 C21 119.9(2) . . ?
C22 C21 C20 119.7(2) . . ?
C23 C22 C21 120.7(2) . . ?
C22 C23 C24 119.9(2) . . ?
C23 C24 C19 120.8(2) . . ?
C26 C25 C30 118.48(16) . . ?
C26 C25 P2 125.29(13) . . ?
C30 C25 P2 116.22(12) . . ?
C25 C26 C27 119.78(17) . . ?
C28 C27 C26 121.00(17) . . ?
C27 C28 C29 119.74(17) . . ?
C30 C29 C28 119.85(18) . . ?
C29 C30 C25 121.14(17) . . ?
C32 C31 C36 118.91(15) . . ?
C32 C31 P3 119.38(13) . . ?
C36 C31 P3 121.38(12) . . ?
C33 C32 C31 120.26(16) . . ?
C34 C33 C32 120.08(16) . . ?
C33 C34 C35 120.35(16) . . ?
C34 C35 C36 119.59(16) . . ?
C35 C36 C31 120.79(15) . . ?
C42 C37 C38 119.23(15) . . ?
C42 C37 P3 119.64(12) . . ?
C38 C37 P3 120.50(12) . . ?
C39 C38 C37 120.58(16) . . ?
C38 C39 C40 119.62(16) . . ?
C41 C40 C39 120.23(16) . . ?
C40 C41 C42 120.12(16) . . ?
C41 C42 C37 120.16(16) . . ?
N5 C44 C45 110.49(14) . . ?
N6 C45 C44 110.95(14) . . ?
N6 C47 C48 112.85(15) . . ?
N7 C48 C47 110.54(14) . . ?
N7 C50 C51 111.77(14) . . ?
N5 C51 C50 112.69(14) . . ?
O8 Cu2 O11 90.29(5) . . ?
O8 Cu2 N13 176.92(6) . . ?
O11 Cu2 N13 89.35(5) . . ?
O8 Cu2 N12 96.23(5) . . ?
O11 Cu2 N12 172.85(5) . . ?
N13 Cu2 N12 84.30(6) . . ?
O8 Cu2 O10 85.50(5) . . ?
O11 Cu2 O10 95.53(4) . . ?
N13 Cu2 O10 91.49(5) . . ?
N12 Cu2 O10 87.94(5) . . ?
O8 Cu2 N14 100.74(5) . . ?
O11 Cu2 N14 96.69(5) . . ?
N13 Cu2 N14 82.34(6) . . ?
N12 Cu2 N14 79.24(5) . . ?
O10 Cu2 N14 166.23(5) . . ?
O8 Cu2 Fe2 26.42(4) . . ?
O11 Cu2 Fe2 73.02(3) . . ?
N13 Cu2 Fe2 151.00(4) . . ?
N12 Cu2 Fe2 114.11(4) . . ?
O10 Cu2 Fe2 68.22(3) . . ?
N14 Cu2 Fe2 121.69(4) . . ?
O8 Fe2 N10 105.13(6) . . ?
O8 Fe2 N11 100.32(5) . . ?
N10 Fe2 N11 110.95(6) . . ?
O8 Fe2 N9 95.46(5) . . ?
N10 Fe2 N9 119.79(6) . . ?
N11 Fe2 N9 120.05(6) . . ?
O8 Fe2 N8 173.40(5) . . ?
N10 Fe2 N8 80.80(5) . . ?
N11 Fe2 N8 79.90(5) . . ?
N9 Fe2 N8 78.87(5) . . ?
O8 Fe2 Cu2 26.53(4) . . ?
N10 Fe2 Cu2 91.63(4) . . ?
N11 Fe2 Cu2 84.24(4) . . ?
N9 Fe2 Cu2 121.90(4) . . ?
N8 Fe2 Cu2 158.56(4) . . ?
O9 P4 N9 114.26(7) . . ?
O9 P4 C65 108.63(8) . . ?
N9 P4 C65 109.32(8) . . ?
O9 P4 C59 109.77(8) . . ?
N9 P4 C59 105.86(8) . . ?
C65 P4 C59 108.87(8) . . ?
O10 P5 N10 113.39(7) . . ?
O10 P5 C77 109.50(8) . . ?
N10 P5 C77 106.40(8) . . ?
O10 P5 C71 111.58(8) . . ?
N10 P5 C71 108.64(8) . . ?
C77 P5 C71 107.01(8) . . ?
O11 P6 N11 113.67(7) . . ?
O11 P6 C83 108.55(7) . . ?
N11 P6 C83 110.74(7) . . ?
O11 P6 C89 108.48(7) . . ?
N11 P6 C89 109.26(7) . . ?
C83 P6 C89 105.83(7) . . ?
Fe2 O8 Cu2 127.05(7) . . ?
P5 O10 Cu2 142.53(7) . . ?
P6 O11 Cu2 138.96(7) . . ?
C54 N8 C58 113.0(2) . . ?
C54 N8 C56 112.7(2) . . ?
C58 N8 C56 112.4(2) . . ?
C58B N8 C56B 113.6(2) . . ?
C58B N8 C54B 111.8(2) . . ?
C56B N8 C54B 108.5(2) . . ?
C54 N8 Fe2 108.27(15) . . ?
C58B N8 Fe2 108.42(18) . . ?
C58 N8 Fe2 105.02(15) . . ?
C56 N8 Fe2 104.82(16) . . ?
C56B N8 Fe2 105.50(16) . . ?
C54B N8 Fe2 108.73(16) . . ?
C53 N9 P4 116.24(11) . . ?
C53 N9 Fe2 117.69(10) . . ?
P4 N9 Fe2 125.83(8) . . ?
C55 N10 P5 116.97(11) . . ?
C55 N10 Fe2 116.04(11) . . ?
P5 N10 Fe2 123.45(8) . . ?
C57 N11 P6 119.10(11) . . ?
C57 N11 Fe2 117.10(11) . . ?
P6 N11 Fe2 123.73(8) . . ?
C107 N12 C95 114.8(3) . . ?
C95 N12 C96 115.69(17) . . ?
C95 N12 C103 106.40(16) . . ?
C96 N12 C103 109.32(18) . . ?
C107 N12 C96B 114.1(4) . . ?
C95 N12 C96B 96.7(2) . . ?
C107 N12 Cu2 117.6(2) . . ?
C95 N12 Cu2 112.27(11) . . ?
C96 N12 Cu2 107.50(13) . . ?
C103 N12 Cu2 105.13(13) . . ?
C96B N12 Cu2 98.2(2) . . ?
C99 N13 C98 111.81(16) . . ?
C98 N13 C97B 118.1(3) . . ?
C99 N13 C97 111.99(19) . . ?
C98 N13 C97 104.16(16) . . ?
C98 N13 C99B 103.3(3) . . ?
C97B N13 C99B 110.6(4) . . ?
C99 N13 Cu2 113.15(14) . . ?
C98 N13 Cu2 112.24(10) . . ?
C97B N13 Cu2 108.9(2) . . ?
C97 N13 Cu2 102.79(13) . . ?
C99B N13 Cu2 102.6(2) . . ?
C105 N14 C101 123.7(3) . . ?
C106 N14 C101 114.45(16) . . ?
C106 N14 C100 113.30(18) . . ?
C101 N14 C100 106.65(16) . . ?
C105 N14 C102 109.0(3) . . ?
C101 N14 C102 99.6(2) . . ?
C105 N14 Cu2 106.8(2) . . ?
C106 N14 Cu2 109.23(13) . . ?
C101 N14 Cu2 116.18(11) . . ?
C100 N14 Cu2 95.55(12) . . ?
C102 N14 Cu2 97.8(2) . . ?
N9 C53 C54B 110.99(19) . . ?
N9 C53 C54 110.02(17) . . ?
C53 C54B N8 108.9(3) . . ?
N8 C54 C53 111.9(2) . . ?
N10 C55 C56 108.90(19) . . ?
N10 C55 C56B 112.19(19) . . ?
N8 C56B C55 108.5(2) . . ?
C55 C56 N8 110.3(2) . . ?
N11 C57 C58 110.52(19) . . ?
N11 C57 C58B 109.1(2) . . ?
N8 C58B C57 110.4(3) . . ?
C57 C58 N8 112.1(2) . . ?
C64 C59 C60 118.51(16) . . ?
C64 C59 P4 125.03(13) . . ?
C60 C59 P4 116.46(12) . . ?
C61 C60 C59 121.31(16) . . ?
C60 C61 C62 119.65(17) . . ?
C63 C62 C61 119.95(17) . . ?
C62 C63 C64 120.29(16) . . ?
C59 C64 C63 120.28(16) . . ?
C70 C65 C66 118.73(18) . . ?
C70 C65 P4 120.50(14) . . ?
C66 C65 P4 120.37(16) . . ?
C67 C66 C65 120.1(2) . . ?
C68 C67 C66 120.2(2) . . ?
C67 C68 C69 120.7(2) . . ?
C68 C69 C70 119.4(2) . . ?
C65 C70 C69 120.9(2) . . ?
C72 C71 C76 118.96(17) . . ?
C72 C71 P5 120.70(14) . . ?
C76 C71 P5 120.32(14) . . ?
C71 C72 C73 120.39(19) . . ?
C74 C73 C72 119.6(2) . . ?
C73 C74 C75 120.65(19) . . ?
C74 C75 C76 119.7(2) . . ?
C75 C76 C71 120.7(2) . . ?
C78 C77 C82 118.93(17) . . ?
C78 C77 P5 126.28(14) . . ?
C82 C77 P5 114.45(13) . . ?
C77 C78 C79 119.65(18) . . ?
C80 C79 C78 120.88(18) . . ?
C79 C80 C81 120.05(18) . . ?
C80 C81 C82 119.63(19) . . ?
C81 C82 C77 120.85(18) . . ?
C84 C83 C88 118.90(15) . . ?
C84 C83 P6 119.24(12) . . ?
C88 C83 P6 121.83(13) . . ?
C85 C84 C83 120.43(16) . . ?
C84 C85 C86 119.70(17) . . ?
C87 C86 C85 120.48(16) . . ?
C86 C87 C88 119.84(16) . . ?
C87 C88 C83 120.64(16) . . ?
C94 C89 C90 119.00(15) . . ?
C94 C89 P6 120.14(12) . . ?
C90 C89 P6 120.29(12) . . ?
C91 C90 C89 120.78(16) . . ?
C90 C91 C92 119.57(16) . . ?
C93 C92 C91 120.49(16) . . ?
C92 C93 C94 120.03(16) . . ?
C93 C94 C89 120.06(16) . . ?
C97B C96B N12 107.2(4) . . ?
N12 C96 C97 110.3(2) . . ?
N13 C97B C96B 112.4(4) . . ?
C96 C97 N13 109.9(2) . . ?
N13 C99 C100 112.5(2) . . ?
C105 C99B N13 114.4(4) . . ?
C99 C100 N14 111.3(2) . . ?
C107 C102 N14 111.2(4) . . ?
C106 C103 N12 113.7(2) . . ?
N14 C105 C99B 108.7(4) . . ?
N14 C106 C103 109.8(2) . . ?
N12 C107 C102 111.8(4) . . ?
O6 S1 O5 113.85(10) . . ?
O6 S1 O7 115.62(9) . . ?
O5 S1 O7 115.40(9) . . ?
O6 S1 C52 102.54(9) . . ?
O5 S1 C52 102.85(10) . . ?
O7 S1 C52 104.15(8) . . ?
O6 S1B O7 135.2(7) . . ?
O6 S1B O5B 101.2(12) . . ?
O7 S1B O5B 114.3(12) . . ?
O6 S1B C52B 112.2(14) . . ?
O7 S1B C52B 88.0(14) . . ?
O5B S1B C52B 100.5(18) . . ?
F3 C52 F1 107.67(16) . . ?
F3 C52 F2 107.65(16) . . ?
F1 C52 F2 107.38(15) . . ?
F3 C52 S1 111.22(13) . . ?
F1 C52 S1 111.39(14) . . ?
F2 C52 S1 111.34(14) . . ?
F1 C52B F2B 118(3) . . ?
F1 C52B S1B 128(3) . . ?
F2B C52B S1B 105(3) . . ?
F1 C52B F3 85(2) . . ?
F2B C52B F3 113(3) . . ?
S1B C52B F3 105(2) . . ?
O13B S2B O14B 116.4(8) . . ?
O13B S2B O12 125.2(7) . . ?
O14B S2B O12 110.2(6) . . ?
O13B S2B C108 102.4(8) . . ?
O14B S2B C108 101.5(7) . . ?
O12 S2B C108 94.8(5) . . ?
O13 S2 O14 115.04(13) . . ?
O13 S2 O12 113.35(12) . . ?
O14 S2 O12 116.81(13) . . ?
O13 S2 C104 103.57(12) . . ?
O14 S2 C104 102.26(12) . . ?
O12 S2 C104 103.29(10) . . ?
F4 C104 F6 106.97(18) . . ?
F4 C104 F5 106.25(18) . . ?
F6 C104 F5 107.49(19) . . ?
F4 C104 S2 111.78(15) . . ?
F6 C104 S2 112.78(16) . . ?
F5 C104 S2 111.21(16) . . ?
F4 C108 F5B 98.7(11) . . ?
F4 C108 F6B 108.7(11) . . ?
F5B C108 F6B 106.4(12) . . ?
F4 C108 S2B 119.8(10) . . ?
F5B C108 S2B 111.9(10) . . ?
F6B C108 S2B 110.1(10) . . ?
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
Cu1 O1 1.9152(11) . ?
Cu1 O4 2.0168(11) . ?
Cu1 N6 2.0387(14) . ?
Cu1 N5 2.1185(14) . ?
Cu1 N7 2.3484(15) . ?
Cu1 O3 2.3872(12) . ?
Cu1 Fe1 3.4129(4) . ?
Fe1 O1 1.8979(11) . ?
Fe1 N4 2.0045(13) . ?
Fe1 N3 2.0062(14) . ?
Fe1 N2 2.0240(13) . ?
Fe1 N1 2.1962(13) . ?
P1 O2 1.5012(12) . ?
P1 N2 1.6358(14) . ?
P1 C13 1.8081(17) . ?
P1 C7 1.8162(17) . ?
P2 O3 1.4945(12) . ?
P2 N3 1.6271(14) . ?
P2 C19 1.8151(17) . ?
P2 C25 1.8204(17) . ?
P3 O4 1.5020(12) . ?
P3 N4 1.6217(14) . ?
P3 C31 1.7996(16) . ?
P3 C37 1.8123(17) . ?
N1 C2 1.472(2) . ?
N1 C4 1.474(2) . ?
N1 C6 1.475(2) . ?
N2 C1 1.477(2) . ?
N3 C3 1.473(2) . ?
N4 C5 1.477(2) . ?
N5 C43 1.478(2) . ?
N5 C44 1.482(2) . ?
N5 C51 1.493(2) . ?
N6 C46 1.487(2) . ?
N6 C45 1.494(2) . ?
N6 C47 1.497(2) . ?
N7 C49 1.466(2) . ?
N7 C48 1.471(2) . ?
N7 C50 1.478(2) . ?
C1 C2 1.512(2) . ?
C3 C4 1.520(2) . ?
C5 C6 1.516(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.394(2) . ?
C8 C9 1.390(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.393(3) . ?
C13 C18 1.392(3) . ?
C13 C14 1.400(2) . ?
C14 C15 1.390(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.399(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.403(3) . ?
C21 C22 1.386(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.380(3) . ?
C25 C26 1.395(2) . ?
C25 C30 1.400(2) . ?
C26 C27 1.397(3) . ?
C27 C28 1.375(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.385(3) . ?
C31 C32 1.395(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.383(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.389(2) . ?
C37 C42 1.392(2) . ?
C37 C38 1.399(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.392(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.391(2) . ?
C44 C45 1.515(3) . ?
C47 C48 1.522(3) . ?
C50 C51 1.514(3) . ?
Cu2 O8 1.9054(12) . ?
Cu2 O11 2.0197(11) . ?
Cu2 N13 2.0361(14) . ?
Cu2 N12 2.1435(14) . ?
Cu2 O10 2.3214(12) . ?
Cu2 N14 2.3650(15) . ?
Cu2 Fe2 3.4047(4) . ?
Fe2 O8 1.8981(12) . ?
Fe2 N10 1.9851(14) . ?
Fe2 N11 2.0060(14) . ?
Fe2 N9 2.0231(14) . ?
Fe2 N8 2.2142(14) . ?
P4 O9 1.4986(13) . ?
P4 N9 1.6311(14) . ?
P4 C65 1.8122(19) . ?
P4 C59 1.8134(17) . ?
P5 O10 1.4938(12) . ?
P5 N10 1.6331(15) . ?
P5 C77 1.8062(17) . ?
P5 C71 1.8123(18) . ?
P6 O11 1.5062(12) . ?
P6 N11 1.6168(14) . ?
P6 C83 1.8090(16) . ?
P6 C89 1.8100(16) . ?
N8 C54 1.438(3) . ?
N8 C58B 1.450(4) . ?
N8 C58 1.481(4) . ?
N8 C56 1.487(4) . ?
N8 C56B 1.491(4) . ?
N8 C54B 1.506(4) . ?
N9 C53 1.474(2) . ?
N10 C55 1.472(2) . ?
N11 C57 1.474(2) . ?
N12 C107 1.367(5) . ?
N12 C95 1.470(2) . ?
N12 C96 1.493(3) . ?
N12 C103 1.533(3) . ?
N12 C96B 1.539(6) . ?
N13 C99 1.470(3) . ?
N13 C98 1.481(2) . ?
N13 C97B 1.481(6) . ?
N13 C97 1.513(3) . ?
N13 C99B 1.557(6) . ?
N14 C105 1.401(6) . ?
N14 C106 1.421(3) . ?
N14 C101 1.459(2) . ?
N14 C100 1.529(3) . ?
N14 C102 1.616(6) . ?
C53 C54B 1.494(4) . ?
C53 C54 1.508(4) . ?
C55 C56 1.486(4) . ?
C55 C56B 1.515(4) . ?
C57 C58 1.476(4) . ?
C57 C58B 1.537(4) . ?
C59 C64 1.390(2) . ?
C59 C60 1.399(2) . ?
C60 C61 1.379(3) . ?
C61 C62 1.389(3) . ?
C62 C63 1.383(3) . ?
C63 C64 1.394(2) . ?
C65 C70 1.390(3) . ?
C65 C66 1.404(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.374(4) . ?
C68 C69 1.385(4) . ?
C69 C70 1.394(3) . ?
C71 C72 1.391(3) . ?
C71 C76 1.393(3) . ?
C72 C73 1.399(3) . ?
C73 C74 1.381(3) . ?
C74 C75 1.382(3) . ?
C75 C76 1.387(3) . ?
C77 C78 1.389(2) . ?
C77 C82 1.393(3) . ?
C78 C79 1.392(3) . ?
C79 C80 1.371(3) . ?
C80 C81 1.379(3) . ?
C81 C82 1.388(3) . ?
C83 C84 1.394(2) . ?
C83 C88 1.394(2) . ?
C84 C85 1.388(2) . ?
C85 C86 1.390(3) . ?
C86 C87 1.375(3) . ?
C87 C88 1.388(2) . ?
C89 C94 1.396(2) . ?
C89 C90 1.399(2) . ?
C90 C91 1.384(2) . ?
C91 C92 1.389(3) . ?
C92 C93 1.382(3) . ?
C93 C94 1.395(2) . ?
C96B C97B 1.491(8) . ?
C96 C97 1.513(4) . ?
C99 C100 1.520(4) . ?
C99B C105 1.521(8) . ?
C102 C107 1.522(8) . ?
C103 C106 1.513(4) . ?
S1 O6 1.4348(14) . ?
S1 O5 1.4379(15) . ?
S1 O7 1.4404(14) . ?
S1 C52 1.827(2) . ?
S1B O6 1.207(9) . ?
S1B O7 1.423(9) . ?
S1B O5B 1.45(3) . ?
S1B C52B 1.72(4) . ?
F1 C52 1.338(2) . ?
F1 C52B 1.41(4) . ?
F2B C52B 1.43(5) . ?
F2 C52 1.341(2) . ?
F3 C52 1.332(2) . ?
F3 C52B 1.74(4) . ?
S2B O13B 1.378(14) . ?
S2B O14B 1.419(13) . ?
S2B O12 1.488(5) . ?
S2B C108 1.819(15) . ?
S2 O13 1.4346(19) . ?
S2 O14 1.435(2) . ?
S2 O12 1.4427(16) . ?
S2 C104 1.824(2) . ?
F4 C104 1.316(2) . ?
F4 C108 1.321(14) . ?
F5 C104 1.338(3) . ?
F5B C108 1.333(18) . ?
F6B C108 1.337(17) . ?
F6 C104 1.334(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82(2) 1.86(2) 2.6580(16) 162(2) .
O8 H8 O9 0.70(2) 1.95(2) 2.6232(17) 163(3) .
