# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1870657'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H33 Cu F3 Fe N4 P2, Cl O4'
_chemical_formula_sum            'C42 H33 Cl Cu F3 Fe N4 O4 P2'
_chemical_formula_weight         931.50
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3107(8)
_cell_length_b                   12.1874(8)
_cell_length_c                   16.3416(11)
_cell_angle_alpha                93.122(2)
_cell_angle_beta                 106.817(2)
_cell_angle_gamma                107.096(2)
_cell_volume                     2036.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.825
_cell_measurement_theta_min      2.952
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35734
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.854
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7252
_reflns_number_total             9631
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+3.1036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C8B) = Uiso(C8A)
2. Rigid body (RIGU) restrains
 O2A, O2B, O4B, O3', O3, O4A, O1B, O1A, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O1B(0.3) O2B(0.7) O3(0.7) O3'(0.3) O4B(0.3) F1(0.9) F2(0.9)
 F3(0.9) C8B(0.1) F1AA(0.1) F0AA(0.1) F11(0.1) C8A(0.9) O1A(0.7) O2A(0.3)
 O4A(0.7)
 Fixed Uiso: H1(0.061) H2(0.076) H3(0.081) H4(0.072) H10(0.077) H11(0.101)
 H12(0.11) H13(0.099) H14(0.071) H16(0.057) H17(0.07) H18(0.08) H19(0.082)
 H20(0.066) H22(0.078) H23(0.117) H24(0.113) H25(0.094) H26(0.073) H28(0.07)
 H29(0.09) H30(0.092) H31(0.085) H32(0.063) H34(0.066) H35(0.088) H36(0.089)
 H37(0.066) H39(0.058) H40(0.076) H41(0.082) H42(0.063) H2A(0.076)
 Fixed X: H1(0.445499) H2(0.3943) H3(0.558701) H4(0.7738) H10(0.831301)
 H11(0.988999) H12(1.0398) H13(0.936799) H14(0.776699) H16(0.401999)
 H17(0.2041) H18(0.1941) H19(0.3829) H20(0.5814) H22(0.937399) H23(1.1)
 H24(1.0528) H25(0.8461) H26(0.6821) H28(0.725901) H29(0.615601) H30(0.393001)
 H31(0.279599) H32(0.3892) H34(0.525901) H35(0.6154) H36(0.8146) H37(0.850101)
 H39(0.411901) H40(0.3391) H41(0.4923) H42(0.663201) H2A(0.979399)
 Fixed Y: H1(0.468901) H2(0.2862) H3(0.2244) H4(0.3457) H10(1.0771)
 H11(1.191401) H12(1.1161) H13(0.9247) H14(0.808101) H16(0.6807) H17(0.6976)
 H18(0.8695) H19(1.0245) H20(1.0106) H22(0.700399) H23(0.7187) H24(0.614901)
 H25(0.4958) H26(0.475699) H28(0.3825) H29(0.1894) H30(0.119801) H31(0.2419)
 H32(0.436499) H34(0.9782) H35(1.0443) H36(0.979599) H37(0.8718) H39(0.6524)
 H40(0.766) H41(0.7918) H42(0.695801) H2A(0.5014)
 Fixed Z: H1(0.125601) H2(0.0506) H3(0.030499) H4(0.0869) H10(0.2723)
 H11(0.221101) H12(0.110801) H13(0.0497) H14(0.0978) H16(0.157701) H17(0.0817)
 H18(0.0337) H19(0.061001) H20(0.1407) H22(0.4309) H23(0.560801) H24(0.6666)
 H25(0.6462) H26(0.5168) H28(0.3335) H29(0.2811) H30(0.243) H31(0.263)
 H32(0.318601) H34(0.3134) H35(0.477399) H36(0.5392) H37(0.4139) H39(0.2921)
 H40(0.3942) H41(0.5472) H42(0.5431) H2A(0.1386)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.70192(4) 0.66121(3) 0.24483(2) 0.03809(11) Uani 1 1 d . . . . .
Fe1 Fe 0.59988(5) 0.82514(4) 0.41637(3) 0.04421(13) Uani 1 1 d . . . . .
P1 P 0.66321(8) 0.58509(7) 0.36297(5) 0.03615(17) Uani 1 1 d . . . . .
P2 P 0.66504(8) 0.83119(6) 0.22745(5) 0.03688(17) Uani 1 1 d . . . . .
Cl1 Cl 0.13356(9) 0.38679(9) 0.07666(8) 0.0639(3) Uani 1 1 d . U . . .
O1B O 0.147(2) 0.3695(15) 0.1599(11) 0.146(6) Uani 0.3 1 d . U P A 2
O2B O 0.1734(13) 0.4588(11) 0.0215(7) 0.188(5) Uani 0.7 1 d . U P A 1
O3 O 0.1743(6) 0.2917(4) 0.0778(5) 0.1048(19) Uani 0.7 1 d . U P A 1
O3' O 0.0925(17) 0.2969(13) 0.0001(12) 0.124(5) Uani 0.3 1 d . U P A 2
O4B O 0.0152(13) 0.4095(15) 0.0479(9) 0.085(4) Uani 0.3 1 d . U P A 2
F1 F 1.1854(4) 0.8814(3) 0.2880(3) 0.1170(14) Uani 0.9 1 d . . P B 1
F2 F 1.1418(3) 0.7970(3) 0.3888(2) 0.0820(8) Uani 0.9 1 d . . P B 1
F3 F 1.0130(4) 0.8822(4) 0.3184(3) 0.0890(15) Uani 0.9 1 d . . P B 1
C1 C 0.5122(3) 0.4439(3) 0.1178(2) 0.0506(8) Uani 1 1 d . . . . .
H1 H 0.4455 0.4689 0.1256 0.061 Uiso 1 1 d . . . . .
C2 C 0.4808(4) 0.3344(3) 0.0727(2) 0.0630(10) Uani 1 1 d . . . . .
H2 H 0.3943 0.2862 0.0506 0.076 Uiso 1 1 d . . . . .
C3 C 0.5781(4) 0.2976(3) 0.0609(3) 0.0670(11) Uani 1 1 d . . . . .
H3 H 0.5587 0.2244 0.0305 0.081 Uiso 1 1 d . . . . .
C4 C 0.7058(4) 0.3693(3) 0.0940(3) 0.0598(10) Uani 1 1 d . . . . .
H4 H 0.7738 0.3457 0.0869 0.072 Uiso 1 1 d . . . . .
C5 C 0.7296(3) 0.4776(3) 0.13794(19) 0.0423(7) Uani 1 1 d . . . . .
C6 C 0.8601(3) 0.5614(3) 0.1771(2) 0.0430(7) Uani 1 1 d . . . . .
C7 C 1.0125(3) 0.7097(3) 0.2485(2) 0.0504(8) Uani 1 1 d . . . . .
C8B C 1.089(4) 0.855(4) 0.279(3) 0.0574(11) Uiso 0.1 1 d . . P C 2
C9 C 0.7874(3) 0.9301(3) 0.1903(2) 0.0464(7) Uani 1 1 d . . . . .
C10 C 0.8514(4) 1.0454(3) 0.2271(3) 0.0643(10) Uani 1 1 d . . . . .
H10 H 0.8313 1.0771 0.2723 0.077 Uiso 1 1 d . . . . .
C11 C 0.9462(5) 1.1142(4) 0.1962(4) 0.0848(14) Uani 1 1 d . . . . .
H11 H 0.9890 1.1914 0.2211 0.101 Uiso 1 1 d . . . . .
C12 C 0.9763(5) 1.0689(5) 0.1310(4) 0.0915(16) Uani 1 1 d . . . . .
H12 H 1.0398 1.1161 0.1108 0.110 Uiso 1 1 d . . . . .
C13 C 0.9143(5) 0.9551(5) 0.0939(3) 0.0821(14) Uani 1 1 d . . . . .
H13 H 0.9368 0.9247 0.0497 0.099 Uiso 1 1 d . . . . .
C14 C 0.8193(4) 0.8853(3) 0.1235(2) 0.0590(9) Uani 1 1 d . . . . .
H14 H 0.7767 0.8081 0.0978 0.071 Uiso 1 1 d . . . . .
C15 C 0.5122(3) 0.8442(3) 0.15919(19) 0.0403(6) Uani 1 1 d . . . . .
C16 C 0.3984(3) 0.7508(3) 0.1395(2) 0.0474(7) Uani 1 1 d . . . . .
H16 H 0.4020 0.6807 0.1577 0.057 Uiso 1 1 d . . . . .
C17 C 0.2799(3) 0.7604(4) 0.0933(2) 0.0584(9) Uani 1 1 d . . . . .
H17 H 0.2041 0.6976 0.0817 0.070 Uiso 1 1 d . . . . .
C18 C 0.2742(4) 0.8628(4) 0.0647(3) 0.0668(11) Uani 1 1 d . . . . .
H18 H 0.1941 0.8695 0.0337 0.080 Uiso 1 1 d . . . . .
C19 C 0.3871(5) 0.9559(4) 0.0816(3) 0.0691(11) Uani 1 1 d . . . . .
H19 H 0.3829 1.0245 0.0610 0.082 Uiso 1 1 d . . . . .
C20 C 0.5057(4) 0.9475(3) 0.1291(2) 0.0544(8) Uani 1 1 d . . . . .
H20 H 0.5814 1.0106 0.1407 0.066 Uiso 1 1 d . . . . .
C21 C 0.7933(3) 0.5880(3) 0.4611(2) 0.0456(7) Uani 1 1 d . . . . .
C22 C 0.9178(4) 0.6589(4) 0.4740(3) 0.0654(10) Uani 1 1 d . . . . .
H22 H 0.9374 0.7004 0.4309 0.078 Uiso 1 1 d . . . . .
C23 C 1.0157(4) 0.6696(6) 0.5518(4) 0.0974(17) Uani 1 1 d . . . . .
H23 H 1.1000 0.7187 0.5608 0.117 Uiso 1 1 d . . . . .
C24 C 0.9874(5) 0.6081(6) 0.6149(3) 0.0937(17) Uani 1 1 d . . . . .
H24 H 1.0528 0.6149 0.6666 0.113 Uiso 1 1 d . . . . .
C25 C 0.8642(5) 0.5365(5) 0.6027(3) 0.0790(13) Uani 1 1 d . . . . .
H25 H 0.8461 0.4958 0.6462 0.094 Uiso 1 1 d . . . . .
C26 C 0.7660(4) 0.5255(4) 0.5253(3) 0.0606(10) Uani 1 1 d . . . . .
H26 H 0.6821 0.4757 0.5168 0.073 Uiso 1 1 d . . . . .
C27 C 0.5692(3) 0.4307(3) 0.33228(19) 0.0425(7) Uani 1 1 d . . . . .
C28 C 0.6356(4) 0.3546(3) 0.3199(3) 0.0589(9) Uani 1 1 d . . . . .
H28 H 0.7259 0.3825 0.3335 0.070 Uiso 1 1 d . . . . .
C29 C 0.5695(6) 0.2390(4) 0.2877(3) 0.0752(13) Uani 1 1 d . . . . .
H29 H 0.6156 0.1894 0.2811 0.090 Uiso 1 1 d . . . . .
C30 C 0.4373(6) 0.1977(4) 0.2659(3) 0.0765(13) Uani 1 1 d . . . . .
H30 H 0.3930 0.1198 0.2430 0.092 Uiso 1 1 d . . . . .
C31 C 0.3701(4) 0.2706(4) 0.2774(3) 0.0704(12) Uani 1 1 d . . . . .
H31 H 0.2796 0.2419 0.2630 0.085 Uiso 1 1 d . . . . .
C32 C 0.4359(4) 0.3877(3) 0.3109(2) 0.0525(8) Uani 1 1 d . . . . .
H32 H 0.3892 0.4365 0.3186 0.063 Uiso 1 1 d . . . . .
C33 C 0.6818(3) 0.9058(2) 0.3303(2) 0.0431(7) Uani 1 1 d . . . . .
C34 C 0.6022(4) 0.9653(3) 0.3535(2) 0.0548(9) Uani 1 1 d . . . . .
H34 H 0.5259 0.9782 0.3134 0.066 Uiso 1 1 d . . . . .
C35 C 0.6519(5) 1.0021(3) 0.4439(3) 0.0726(12) Uani 1 1 d . . . . .
H35 H 0.6154 1.0443 0.4774 0.088 Uiso 1 1 d . . . . .
C36 C 0.7617(5) 0.9665(4) 0.4782(3) 0.0742(12) Uani 1 1 d . . . . .
H36 H 0.8146 0.9796 0.5392 0.089 Uiso 1 1 d . . . . .
C37 C 0.7810(4) 0.9066(3) 0.4090(2) 0.0551(9) Uani 1 1 d . . . . .
H37 H 0.8501 0.8718 0.4139 0.066 Uiso 1 1 d . . . . .
C38 C 0.5657(3) 0.6498(3) 0.40574(19) 0.0389(6) Uani 1 1 d . . . . .
C39 C 0.4538(3) 0.6749(3) 0.3548(2) 0.0472(7) Uani 1 1 d . . . . .
H39 H 0.4119 0.6524 0.2921 0.058 Uiso 1 1 d . . . . .
C40 C 0.4135(4) 0.7371(4) 0.4115(3) 0.0641(11) Uani 1 1 d . . . . .
H40 H 0.3391 0.7660 0.3942 0.076 Uiso 1 1 d . . . . .
C41 C 0.4974(5) 0.7512(4) 0.4956(3) 0.0675(11) Uani 1 1 d . . . . .
H41 H 0.4923 0.7918 0.5472 0.082 Uiso 1 1 d . . . . .
C42 C 0.5916(4) 0.6987(3) 0.4932(2) 0.0518(8) Uani 1 1 d . . . . .
H42 H 0.6632 0.6958 0.5431 0.063 Uiso 1 1 d . . . . .
N1 N 0.6348(2) 0.5151(2) 0.15058(16) 0.0412(6) Uani 1 1 d . . . . .
N4 N 0.8819(2) 0.6580(2) 0.22847(17) 0.0418(6) Uani 1 1 d . . . . .
N3 N 1.0717(3) 0.6519(3) 0.2142(2) 0.0647(9) Uani 1 1 d . . . . .
N2 N 0.9719(3) 0.5571(3) 0.1690(2) 0.0630(9) Uani 1 1 d . . . . .
H2A H 0.9794 0.5014 0.1386 0.076 Uiso 1 1 d . . . . .
F1AA F 1.110(2) 0.9116(18) 0.2369(14) 0.053(5) Uiso 0.1 1 d . . P C 2
F0AA F 1.1868(18) 0.8449(16) 0.3584(12) 0.036(4) Uiso 0.1 1 d . . P C 2
F11 F 1.016(4) 0.858(3) 0.341(2) 0.047(7) Uiso 0.1 1 d . . P C 2
C8A C 1.0874(5) 0.8198(4) 0.3085(3) 0.0574(11) Uiso 0.9 1 d . . P B 1
O1A O 0.2251(7) 0.4657(8) 0.1558(6) 0.154(3) Uani 0.7 1 d . U P A 1
O2A O 0.2140(14) 0.4855(12) 0.0696(14) 0.099(5) Uani 0.3 1 d . U P A 2
O4A O 0.0116(6) 0.3655(6) 0.0872(6) 0.103(2) Uani 0.7 1 d . U P A 1


_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
Cu1 Fe1 3.9748(6) . ?
Cu1 P1 2.2859(8) . ?
Cu1 P2 2.2472(8) . ?
Cu1 N1 2.086(2) . ?
Cu1 N4 2.139(2) . ?
Fe1 C33 2.042(3) . ?
Fe1 C34 2.038(3) . ?
Fe1 C35 2.048(4) . ?
Fe1 C36 2.056(5) . ?
Fe1 C37 2.038(4) . ?
Fe1 C38 2.044(3) . ?
Fe1 C39 2.038(4) . ?
Fe1 C40 2.041(4) . ?
Fe1 C41 2.052(4) . ?
Fe1 C42 2.039(3) . ?
P1 C21 1.827(3) . ?
P1 C27 1.826(3) . ?
P1 C38 1.796(3) . ?
P2 C9 1.822(3) . ?
P2 C15 1.823(3) . ?
P2 C33 1.799(3) . ?
Cl1 O1B 1.359(17) . ?
Cl1 O2B 1.370(9) . ?
Cl1 O3 1.366(5) . ?
Cl1 O3' 1.482(14) . ?
Cl1 O4B 1.399(13) . ?
Cl1 O1A 1.475(7) . ?
Cl1 O2A 1.312(13) . ?
Cl1 O4A 1.390(6) . ?
F1 C8A 1.288(6) . ?
F2 C8A 1.361(6) . ?
F3 C8A 1.324(6) . ?
C1 H1 0.931(4) . ?
C1 C2 1.383(5) . ?
C1 N1 1.332(4) . ?
C2 H2 0.931(4) . ?
C2 C3 1.361(6) . ?
C3 H3 0.930(4) . ?
C3 C4 1.377(5) . ?
C4 H4 0.930(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.459(4) . ?
C5 N1 1.344(4) . ?
C6 N4 1.323(4) . ?
C6 N2 1.325(4) . ?
C7 C8B 1.69(5) . ?
C7 N4 1.356(4) . ?
C7 N3 1.308(4) . ?
C7 C8A 1.479(6) . ?
C8B F1AA 1.03(5) . ?
C8B F0AA 1.48(5) . ?
C8B F11 1.48(6) . ?
C9 C10 1.386(5) . ?
C9 C14 1.378(5) . ?
C10 H10 0.929(4) . ?
C10 C11 1.393(6) . ?
C11 H11 0.928(5) . ?
C11 C12 1.346(7) . ?
C12 H12 0.933(4) . ?
C12 C13 1.369(7) . ?
C13 H13 0.926(5) . ?
C13 C14 1.385(6) . ?
C14 H14 0.931(4) . ?
C15 C16 1.384(4) . ?
C15 C20 1.390(5) . ?
C16 H16 0.928(3) . ?
C16 C17 1.377(5) . ?
C17 H17 0.928(4) . ?
C17 C18 1.369(6) . ?
C18 H18 0.931(4) . ?
C18 C19 1.380(6) . ?
C19 H19 0.927(4) . ?
C19 C20 1.378(5) . ?
C20 H20 0.929(4) . ?
C21 C22 1.366(5) . ?
C21 C26 1.383(5) . ?
C22 H22 0.929(4) . ?
C22 C23 1.394(6) . ?
C23 H23 0.929(5) . ?
C23 C24 1.365(8) . ?
C24 H24 0.929(4) . ?
C24 C25 1.359(7) . ?
C25 H25 0.926(5) . ?
C25 C26 1.390(6) . ?
C26 H26 0.930(4) . ?
C27 C28 1.393(5) . ?
C27 C32 1.372(5) . ?
C28 H28 0.930(4) . ?
C28 C29 1.376(6) . ?
C29 H29 0.927(4) . ?
C29 C30 1.359(7) . ?
C30 H30 0.930(4) . ?
C30 C31 1.365(7) . ?
C31 H31 0.931(5) . ?
C31 C32 1.395(5) . ?
C32 H32 0.929(4) . ?
C33 C34 1.425(5) . ?
C33 C37 1.439(5) . ?
C34 H34 0.981(4) . ?
C34 C35 1.414(5) . ?
C35 H35 0.979(4) . ?
C35 C36 1.408(6) . ?
C36 H36 0.979(4) . ?
C36 C37 1.416(5) . ?
C37 H37 0.980(4) . ?
C38 C39 1.426(4) . ?
C38 C42 1.431(4) . ?
C39 H39 0.981(3) . ?
C39 C40 1.418(5) . ?
C40 H40 0.980(3) . ?
C40 C41 1.394(6) . ?
C41 H41 0.980(4) . ?
C41 C42 1.403(5) . ?
C42 H42 0.979(4) . ?
N3 N2 1.346(4) . ?
N2 H2A 0.858(3) . ?

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
P1 Cu1 Fe1 57.08(2) . . ?
P2 Cu1 Fe1 58.03(2) . . ?
P2 Cu1 P1 114.99(3) . . ?
N1 Cu1 Fe1 142.97(7) . . ?
N1 Cu1 P1 103.18(8) . . ?
N1 Cu1 P2 126.59(8) . . ?
N1 Cu1 N4 79.49(10) . . ?
N4 Cu1 Fe1 135.75(7) . . ?
N4 Cu1 P1 114.15(8) . . ?
N4 Cu1 P2 113.73(8) . . ?
C33 Fe1 Cu1 56.55(8) . . ?
C33 Fe1 C35 68.48(15) . . ?
C33 Fe1 C36 68.74(16) . . ?
C33 Fe1 C38 115.33(12) . . ?
C33 Fe1 C41 172.55(15) . . ?
C34 Fe1 Cu1 93.92(10) . . ?
C34 Fe1 C33 40.88(13) . . ?
C34 Fe1 C35 40.50(15) . . ?
C34 Fe1 C36 68.15(17) . . ?
C34 Fe1 C37 68.67(16) . . ?
C34 Fe1 C38 146.83(13) . . ?
C34 Fe1 C40 109.92(16) . . ?
C34 Fe1 C41 132.66(15) . . ?
C34 Fe1 C42 171.26(14) . . ?
C35 Fe1 Cu1 124.18(13) . . ?
C35 Fe1 C36 40.15(19) . . ?
C35 Fe1 C41 108.75(17) . . ?
C36 Fe1 Cu1 105.27(14) . . ?
C37 Fe1 Cu1 65.01(10) . . ?
C37 Fe1 C33 41.31(14) . . ?
C37 Fe1 C35 67.99(18) . . ?
C37 Fe1 C36 40.46(16) . . ?
C37 Fe1 C38 109.73(13) . . ?
C37 Fe1 C40 174.48(16) . . ?
C37 Fe1 C41 144.99(17) . . ?
C37 Fe1 C42 114.78(15) . . ?
C38 Fe1 Cu1 58.82(8) . . ?
C38 Fe1 C35 171.94(16) . . ?
C38 Fe1 C36 133.25(16) . . ?
C38 Fe1 C41 68.37(14) . . ?
C39 Fe1 Cu1 69.55(10) . . ?
C39 Fe1 C33 110.09(13) . . ?
C39 Fe1 C34 115.48(14) . . ?
C39 Fe1 C35 146.02(17) . . ?
C39 Fe1 C36 173.48(17) . . ?
C39 Fe1 C37 134.56(14) . . ?
C39 Fe1 C38 40.88(12) . . ?
C39 Fe1 C40 40.68(15) . . ?
C39 Fe1 C41 68.05(17) . . ?
C39 Fe1 C42 68.41(14) . . ?
C40 Fe1 Cu1 110.14(12) . . ?
C40 Fe1 C33 134.23(15) . . ?
C40 Fe1 C35 114.68(18) . . ?
C40 Fe1 C36 144.57(18) . . ?
C40 Fe1 C38 68.32(13) . . ?
C40 Fe1 C41 39.81(17) . . ?
C41 Fe1 Cu1 127.00(11) . . ?
C41 Fe1 C36 113.97(19) . . ?
C42 Fe1 Cu1 94.79(9) . . ?
C42 Fe1 C33 146.76(13) . . ?
C42 Fe1 C35 132.07(16) . . ?
C42 Fe1 C36 108.81(17) . . ?
C42 Fe1 C38 41.03(12) . . ?
C42 Fe1 C40 67.43(16) . . ?
C42 Fe1 C41 40.11(14) . . ?
C21 P1 Cu1 123.16(12) . . ?
C27 P1 Cu1 109.79(10) . . ?
C27 P1 C21 102.81(15) . . ?
C38 P1 Cu1 112.30(10) . . ?
C38 P1 C21 101.58(14) . . ?
C38 P1 C27 105.54(15) . . ?
C9 P2 Cu1 111.87(11) . . ?
C9 P2 C15 103.12(15) . . ?
C15 P2 Cu1 124.00(10) . . ?
C33 P2 Cu1 109.77(10) . . ?
C33 P2 C9 104.46(15) . . ?
C33 P2 C15 101.63(15) . . ?
O1B Cl1 O3' 127.1(10) . . ?
O1B Cl1 O4B 104.5(11) . . ?
O2B Cl1 O1A 94.7(6) . . ?
O2B Cl1 O4A 122.3(7) . . ?
O3 Cl1 O2B 113.1(7) . . ?
O3 Cl1 O1A 104.0(5) . . ?
O3 Cl1 O4A 113.9(4) . . ?
O4B Cl1 O3' 91.2(10) . . ?
O2A Cl1 O1B 113.5(11) . . ?
O2A Cl1 O3' 112.7(11) . . ?
O2A Cl1 O4B 100.0(10) . . ?
O4A Cl1 O1A 104.5(5) . . ?
C2 C1 H1 119.0(3) . . ?
N1 C1 H1 118.7(3) . . ?
N1 C1 C2 122.4(3) . . ?
C1 C2 H2 120.6(4) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.2(4) . . ?
C2 C3 H3 120.3(4) . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 119.9(4) . . ?
C3 C4 H4 121.2(4) . . ?
C3 C4 C5 117.7(3) . . ?
C5 C4 H4 121.1(4) . . ?
C4 C5 C6 123.4(3) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 C6 113.3(3) . . ?
N4 C6 C5 122.2(3) . . ?
N4 C6 N2 109.4(3) . . ?
N2 C6 C5 128.5(3) . . ?
N4 C7 C8B 124.0(15) . . ?
N4 C7 C8A 124.0(3) . . ?
N3 C7 C8B 116.7(16) . . ?
N3 C7 N4 115.1(3) . . ?
N3 C7 C8A 120.8(3) . . ?
F1AA C8B C7 124(4) . . ?
F1AA C8B F0AA 124(4) . . ?
F1AA C8B F11 129(4) . . ?
F0AA C8B C7 96(3) . . ?
F0AA C8B F11 81(3) . . ?
F11 C8B C7 91(3) . . ?
C10 C9 P2 123.6(3) . . ?
C14 C9 P2 117.3(3) . . ?
C14 C9 C10 119.1(3) . . ?
C9 C10 H10 120.3(4) . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 119.9(4) . . ?
C10 C11 H11 119.5(6) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 120.2(5) . . ?
C11 C12 H12 119.3(6) . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.9(6) . . ?
C12 C13 H13 119.9(5) . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.2(5) . . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 H14 120.1(3) . . ?
C13 C14 H14 119.7(4) . . ?
C16 C15 P2 119.5(2) . . ?
C16 C15 C20 118.8(3) . . ?
C20 C15 P2 121.6(3) . . ?
C15 C16 H16 119.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5(3) . . ?
C16 C17 H17 120.0(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1(4) . . ?
C17 C18 H18 119.9(5) . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.1(5) . . ?
C18 C19 H19 119.6(4) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 120.0(5) . . ?
C15 C20 H20 120.0(4) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.0(4) . . ?
C22 C21 P1 119.6(3) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C21 P1 120.8(3) . . ?
C21 C22 H22 120.1(4) . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.8(4) . . ?
C22 C23 H23 120.1(6) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0(5) . . ?
C23 C24 H24 119.8(6) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.6(6) . . ?
C24 C25 H25 119.7(5) . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.3(5) . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 120.2(4) . . ?
C25 C26 H26 119.7(4) . . ?
C28 C27 P1 117.5(3) . . ?
C32 C27 P1 123.7(3) . . ?
C32 C27 C28 118.3(3) . . ?
C27 C28 H28 119.4(4) . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.6(4) . . ?
C28 C29 H29 119.7(5) . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.1(5) . . ?
C29 C30 H30 119.7(5) . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 H30 120.3(6) . . ?
C30 C31 H31 119.8(4) . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.6(5) . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H32 120.1(4) . . ?
C31 C32 H32 119.9(4) . . ?
P2 C33 Fe1 122.79(16) . . ?
C34 C33 Fe1 69.4(2) . . ?
C34 C33 P2 130.3(3) . . ?
C34 C33 C37 106.8(3) . . ?
C37 C33 Fe1 69.2(2) . . ?
C37 C33 P2 122.8(3) . . ?
Fe1 C34 H34 125.8(3) . . ?
C33 C34 Fe1 69.73(18) . . ?
C33 C34 H34 125.6(3) . . ?
C35 C34 Fe1 70.1(2) . . ?
C35 C34 C33 108.3(3) . . ?
C35 C34 H34 126.1(4) . . ?
Fe1 C35 H35 125.7(4) . . ?
C34 C35 Fe1 69.4(2) . . ?
C34 C35 H35 125.7(5) . . ?
C36 C35 Fe1 70.2(2) . . ?
C36 C35 C34 108.7(3) . . ?
C36 C35 H35 125.6(4) . . ?
Fe1 C36 H36 126.0(4) . . ?
C35 C36 Fe1 69.6(3) . . ?
C35 C36 H36 126.1(4) . . ?
C35 C36 C37 108.0(3) . . ?
C37 C36 Fe1 69.1(2) . . ?
C37 C36 H36 125.9(5) . . ?
Fe1 C37 H37 125.9(3) . . ?
C33 C37 Fe1 69.5(2) . . ?
C33 C37 H37 125.9(3) . . ?
C36 C37 Fe1 70.4(3) . . ?
C36 C37 C33 108.2(3) . . ?
C36 C37 H37 125.9(4) . . ?
P1 C38 Fe1 120.68(16) . . ?
C39 C38 Fe1 69.32(18) . . ?
C39 C38 P1 124.8(2) . . ?
C39 C38 C42 106.7(3) . . ?
C42 C38 Fe1 69.27(18) . . ?
C42 C38 P1 128.1(2) . . ?
Fe1 C39 H39 126.3(3) . . ?
C38 C39 Fe1 69.80(19) . . ?
C38 C39 H39 126.2(3) . . ?
C40 C39 Fe1 69.8(2) . . ?
C40 C39 C38 107.6(3) . . ?
C40 C39 H39 126.3(3) . . ?
Fe1 C40 H40 125.6(3) . . ?
C39 C40 Fe1 69.5(2) . . ?
C39 C40 H40 125.5(4) . . ?
C41 C40 Fe1 70.5(2) . . ?
C41 C40 C39 109.0(3) . . ?
C41 C40 H40 125.5(4) . . ?
Fe1 C41 H41 125.8(4) . . ?
C40 C41 Fe1 69.7(2) . . ?
C40 C41 H41 126.0(4) . . ?
C40 C41 C42 108.1(3) . . ?
C42 C41 Fe1 69.4(2) . . ?
C42 C41 H41 125.9(4) . . ?
Fe1 C42 H42 125.8(3) . . ?
C38 C42 Fe1 69.70(17) . . ?
C38 C42 H42 125.6(3) . . ?
C41 C42 Fe1 70.5(2) . . ?
C41 C42 C38 108.6(3) . . ?
C41 C42 H42 125.8(3) . . ?
C1 N1 Cu1 126.2(2) . . ?
C1 N1 C5 117.7(3) . . ?
C5 N1 Cu1 114.3(2) . . ?
C6 N4 Cu1 109.09(19) . . ?
C6 N4 C7 102.6(3) . . ?
C7 N4 Cu1 148.3(2) . . ?
C7 N3 N2 101.9(3) . . ?
C6 N2 N3 111.0(3) . . ?
C6 N2 H2A 124.4(3) . . ?
N3 N2 H2A 124.6(3) . . ?
F1 C8A F2 104.2(4) . . ?
F1 C8A F3 110.8(5) . . ?
F1 C8A C7 113.1(4) . . ?
F2 C8A C7 109.9(4) . . ?
F3 C8A F2 105.6(4) . . ?
F3 C8A C7 112.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1870658'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H32 Cu F3 Fe N4 P2, H2 O'
_chemical_formula_sum            'C42 H34 Cu F3 Fe N4 O P2'
_chemical_formula_weight         849.06
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0101(6)
_cell_length_b                   11.7274(6)
_cell_length_c                   15.4169(8)
_cell_angle_alpha                82.9510(10)
_cell_angle_beta                 72.2160(10)
_cell_angle_gamma                84.2850(10)
_cell_volume                     1877.11(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.698
_cell_measurement_theta_min      2.788
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38460
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.730
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7392
_reflns_number_total             8714
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.036
_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)+(0.0386P)²+1.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Uiso: H1(0.036) H2(0.045) H3(0.049) H4(0.04) H10(0.035) H11(0.045)
 H12(0.049) H13(0.046) H14(0.035) H16(0.033) H17(0.041) H18(0.049) H19(0.055)
 H20(0.04) H22(0.035) H23(0.044) H24(0.048) H25(0.054) H26(0.046) H28(0.05)
 H29(0.068) H30(0.071) H31(0.072) H32(0.054) H34(0.034) H35(0.041) H36(0.043)
 H37(0.033) H39(0.037) H40(0.047) H41(0.045) H42(0.034)
 Fixed X: H1(0.1857) H2(0.21191) H3(0.415999) H4(0.5872) H10(-0.0547) H11(-
 0.2248) H12(-0.191) H13(0.0107) H14(0.180901) H16(0.1265) H17(0.2162)
 H18(0.428801) H19(0.55331) H20(0.466599) H22(0.1404) H23(-0.0065) H24(0.0291)
 H25(0.2079) H26(0.3543) H28(0.5195) H29(0.7177) H30(0.8492) H31(0.784489)
 H32(0.5863) H34(0.199201) H35(0.0714) H36(-0.023312) H37(0.0463) H39(0.249589)
 H40(0.2718) H41(0.406488) H42(0.4702)
 Fixed Y: H1(0.82931) H2(0.876699) H3(0.904589) H4(0.8869) H10(0.9117)
 H11(1.0157) H12(1.1323) H13(1.138801) H14(1.0303) H16(1.0925) H17(1.219)
 H18(1.1934) H19(1.0421) H20(0.916399) H22(0.64311) H23(0.5378) H24(0.3409)
 H25(0.2482) H26(0.3524) H28(0.576488) H29(0.4969) H30(0.4001) H31(0.383101)
 H32(0.461801) H34(0.859301) H35(0.7026) H36(0.5856) H37(0.6694) H39(0.4216)
 H40(0.4538) H41(0.625811) H42(0.7027)
 Fixed Z: H1(0.072) H2(-0.0809) H3(-0.1796) H4(-0.1201) H10(0.403) H11(0.3662)
 H12(0.2302) H13(0.128311) H14(0.16081) H16(0.4033) H17(0.4658) H18(0.4589)
 H19(0.3872) H20(0.32161) H22(0.2079) H23(0.1775) H24(0.175301) H25(0.2068)
 H26(0.2385) H28(0.061601) H29(-0.0164) H30(0.0628) H31(0.219399) H32(0.299)
 H34(0.5221) H35(0.633201) H36(0.542) H37(0.373301) H39(0.4203) H40(0.576589)
 H41(0.5547) H42(0.385201)
3.a Riding coordinates:
 O1(H1A,H1B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.36156(2) 0.78843(2) 0.20422(2) 0.02075(6) Uani 1 1 d . . . . .
Fe1 Fe 0.22450(2) 0.64355(2) 0.46530(2) 0.02235(7) Uani 1 1 d . . . . .
P1 P 0.37734(4) 0.59760(4) 0.24568(3) 0.02115(10) Uani 1 1 d . . . . .
P2 P 0.22006(4) 0.88112(4) 0.31203(3) 0.01944(9) Uani 1 1 d . . . . .
F1 F 0.95226(13) 0.72288(14) 0.03459(11) 0.0594(4) Uani 1 1 d . . . . .
F2 F 0.90800(13) 0.78088(16) 0.16719(10) 0.0633(4) Uani 1 1 d . . . . .
F3 F 0.94810(12) 0.90102(13) 0.04764(11) 0.0571(4) Uani 1 1 d . . . . .
N1 N 0.36472(14) 0.83005(13) 0.06891(10) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.54900(13) 0.82305(13) 0.14852(10) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.65947(14) 0.80967(13) 0.17229(11) 0.0255(3) Uani 1 1 d . . . . .
N4 N 0.70998(14) 0.83484(14) 0.01718(11) 0.0276(3) Uani 1 1 d . . . . .
C1 C 0.26737(18) 0.84124(17) 0.03304(13) 0.0300(4) Uani 1 1 d . . . . .
H1 H 0.1857 0.8293 0.0720 0.036 Uiso 1 1 d . . . . .
C2 C 0.2822(2) 0.8694(2) -0.05869(15) 0.0375(5) Uani 1 1 d . . . . .
H2 H 0.2119 0.8767 -0.0809 0.045 Uiso 1 1 d . . . . .
C3 C 0.4032(2) 0.8862(2) -0.11714(14) 0.0408(5) Uani 1 1 d . . . . .
H3 H 0.4160 0.9046 -0.1796 0.049 Uiso 1 1 d . . . . .
C4 C 0.5050(2) 0.87561(19) -0.08181(13) 0.0331(4) Uani 1 1 d . . . . .
H4 H 0.5872 0.8869 -0.1201 0.040 Uiso 1 1 d . . . . .
C5 C 0.48349(17) 0.84787(15) 0.01148(12) 0.0231(4) Uani 1 1 d . . . . .
C6 C 0.58297(16) 0.83676(15) 0.05704(12) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.75004(17) 0.81760(16) 0.09203(13) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.88799(19) 0.8056(2) 0.08598(15) 0.0363(5) Uani 1 1 d . . . . .
C9 C 0.08147(17) 0.96011(15) 0.28622(12) 0.0223(3) Uani 1 1 d . . . . .
C10 C -0.04104(18) 0.95668(17) 0.34728(13) 0.0294(4) Uani 1 1 d . . . . .
H10 H -0.0547 0.9117 0.4030 0.035 Uiso 1 1 d . . . . .
C11 C -0.14285(19) 1.0198(2) 0.32557(16) 0.0378(5) Uani 1 1 d . . . . .
H11 H -0.2248 1.0157 0.3662 0.045 Uiso 1 1 d . . . . .
C12 C -0.1230(2) 1.0886(2) 0.24412(16) 0.0409(5) Uani 1 1 d . . . . .
H12 H -0.1910 1.1323 0.2302 0.049 Uiso 1 1 d . . . . .
C13 C -0.0023(2) 1.09251(18) 0.18329(15) 0.0387(5) Uani 1 1 d . . . . .
H13 H 0.0107 1.1388 0.1283 0.046 Uiso 1 1 d . . . . .
C14 C 0.09992(19) 1.02825(16) 0.20298(13) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.1809 1.0303 0.1608 0.035 Uiso 1 1 d . . . . .
C15 C 0.28651(16) 0.98984(15) 0.35700(12) 0.0218(3) Uani 1 1 d . . . . .
C16 C 0.21273(17) 1.08176(16) 0.39986(14) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.1265 1.0925 0.4033 0.033 Uiso 1 1 d . . . . .
C17 C 0.2664(2) 1.15757(17) 0.43742(15) 0.0342(4) Uani 1 1 d . . . . .
H17 H 0.2162 1.2190 0.4658 0.041 Uiso 1 1 d . . . . .
C18 C 0.3931(2) 1.1429(2) 0.43306(16) 0.0408(5) Uani 1 1 d . . . . .
H18 H 0.4288 1.1934 0.4589 0.049 Uiso 1 1 d . . . . .
C19 C 0.4674(2) 1.0523(2) 0.39010(18) 0.0463(6) Uani 1 1 d . . . . .
H19 H 0.5533 1.0421 0.3872 0.055 Uiso 1 1 d . . . . .
C20 C 0.41530(18) 0.97628(18) 0.35136(15) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.4666 0.9164 0.3216 0.040 Uiso 1 1 d . . . . .
C21 C 0.26266(17) 0.50914(16) 0.22648(13) 0.0253(4) Uani 1 1 d . . . . .
C22 C 0.15430(18) 0.56363(16) 0.20788(13) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.1404 0.6431 0.2079 0.035 Uiso 1 1 d . . . . .
C23 C 0.0663(2) 0.50070(19) 0.18934(15) 0.0368(5) Uani 1 1 d . . . . .
H23 H -0.0065 0.5378 0.1775 0.044 Uiso 1 1 d . . . . .
C24 C 0.0874(2) 0.3831(2) 0.18850(16) 0.0403(5) Uani 1 1 d . . . . .
H24 H 0.0291 0.3409 0.1753 0.048 Uiso 1 1 d . . . . .
C25 C 0.1945(2) 0.32779(19) 0.20694(19) 0.0452(6) Uani 1 1 d . . . . .
H25 H 0.2079 0.2482 0.2068 0.054 Uiso 1 1 d . . . . .
C26 C 0.2821(2) 0.39017(18) 0.22597(17) 0.0383(5) Uani 1 1 d . . . . .
H26 H 0.3543 0.3524 0.2385 0.046 Uiso 1 1 d . . . . .
C27 C 0.53098(17) 0.52628(15) 0.18885(13) 0.0260(4) Uani 1 1 d . . . . .
C28 C 0.5721(2) 0.5372(2) 0.09395(15) 0.0414(5) Uani 1 1 d . . . . .
H28 H 0.5195 0.5765 0.0616 0.050 Uiso 1 1 d . . . . .
C29 C 0.6910(3) 0.4897(3) 0.04721(18) 0.0567(7) Uani 1 1 d . . . . .
H29 H 0.7177 0.4969 -0.0164 0.068 Uiso 1 1 d . . . . .
C30 C 0.7695(2) 0.4323(3) 0.0943(2) 0.0587(7) Uani 1 1 d . . . . .
H30 H 0.8492 0.4001 0.0628 0.071 Uiso 1 1 d . . . . .
C31 C 0.7309(2) 0.4221(3) 0.1875(2) 0.0604(7) Uani 1 1 d . . . . .
H31 H 0.7845 0.3831 0.2194 0.072 Uiso 1 1 d . . . . .
C32 C 0.6117(2) 0.4690(2) 0.23543(16) 0.0454(6) Uani 1 1 d . . . . .
H32 H 0.5863 0.4618 0.2990 0.054 Uiso 1 1 d . . . . .
C33 C 0.14537(16) 0.79233(14) 0.41601(12) 0.0213(3) Uani 1 1 d . . . . .
C34 C 0.15195(19) 0.80269(16) 0.50598(13) 0.0282(4) Uani 1 1 d . . . . .
H34 H 0.1992 0.8593 0.5221 0.034 Uiso 1 1 d . . . . .
C35 C 0.0814(2) 0.71617(18) 0.56745(13) 0.0338(5) Uani 1 1 d . . . . .
H35 H 0.0714 0.7026 0.6332 0.041 Uiso 1 1 d . . . . .
C36 C 0.02936(18) 0.65141(17) 0.51698(15) 0.0356(5) Uani 1 1 d . . . . .
H36 H -0.0233 0.5856 0.5420 0.043 Uiso 1 1 d . . . . .
C37 C 0.06831(17) 0.69736(16) 0.42362(14) 0.0272(4) Uani 1 1 d . . . . .
H37 H 0.0463 0.6694 0.3733 0.033 Uiso 1 1 d . . . . .
C38 C 0.36459(16) 0.56706(15) 0.36535(12) 0.0215(3) Uani 1 1 d . . . . .
C39 C 0.29704(18) 0.48150(16) 0.43203(14) 0.0305(4) Uani 1 1 d . . . . .
H39 H 0.2496 0.4216 0.4203 0.037 Uiso 1 1 d . . . . .
C40 C 0.3095(2) 0.49921(19) 0.51842(14) 0.0395(5) Uani 1 1 d . . . . .
H40 H 0.2718 0.4538 0.5766 0.047 Uiso 1 1 d . . . . .
C41 C 0.3837(2) 0.5939(2) 0.50635(14) 0.0373(5) Uani 1 1 d . . . . .
H41 H 0.4065 0.6258 0.5547 0.045 Uiso 1 1 d . . . . .
C42 C 0.41830(17) 0.63698(17) 0.41280(13) 0.0284(4) Uani 1 1 d . . . . .
H42 H 0.4702 0.7027 0.3852 0.034 Uiso 1 1 d . . . . .
O1 O 0.6968(2) 0.7670(2) 0.35026(14) 0.0828(7) Uani 1 1 d . . . . .
H1A H 0.6982 0.7759 0.2944 0.124 Uiso 1 1 d R . . . .
H1B H 0.7599 0.8026 0.3512 0.124 Uiso 1 1 d R . . . .


_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
Cu1 Fe1 4.0605(4) . ?
Cu1 P1 2.2553(5) . ?
Cu1 P2 2.2126(5) . ?
Cu1 N1 2.0736(15) . ?
Cu1 N2 2.0396(14) . ?
Fe1 C33 2.0390(17) . ?
Fe1 C34 2.0492(18) . ?
Fe1 C35 2.0577(18) . ?
Fe1 C36 2.0475(19) . ?
Fe1 C37 2.0317(19) . ?
Fe1 C38 2.0421(17) . ?
Fe1 C39 2.0492(19) . ?
Fe1 C40 2.0554(19) . ?
Fe1 C41 2.048(2) . ?
Fe1 C42 2.0351(18) . ?
P1 C21 1.8228(19) . ?
P1 C27 1.8225(18) . ?
P1 C38 1.8003(18) . ?
P2 C9 1.8286(17) . ?
P2 C15 1.8315(18) . ?
P2 C33 1.8127(18) . ?
F1 C8 1.334(3) . ?
F2 C8 1.329(3) . ?
F3 C8 1.337(3) . ?
N1 C1 1.337(2) . ?
N1 C5 1.356(2) . ?
N2 N3 1.363(2) . ?
N2 C6 1.337(2) . ?
N3 C7 1.331(2) . ?
N4 C6 1.344(2) . ?
N4 C7 1.343(2) . ?
C1 H1 0.9292(19) . ?
C1 C2 1.375(3) . ?
C2 H2 0.930(2) . ?
C2 C3 1.379(3) . ?
C3 H3 0.931(2) . ?
C3 C4 1.377(3) . ?
C4 H4 0.929(2) . ?
C4 C5 1.387(3) . ?
C5 C6 1.459(2) . ?
C7 C8 1.486(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.396(3) . ?
C10 H10 0.930(2) . ?
C10 C11 1.386(3) . ?
C11 H11 0.930(2) . ?
C11 C12 1.376(3) . ?
C12 H12 0.930(2) . ?
C12 C13 1.374(3) . ?
C13 H13 0.928(2) . ?
C13 C14 1.382(3) . ?
C14 H14 0.930(2) . ?
C15 C16 1.390(2) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9312(18) . ?
C16 C17 1.384(3) . ?
C17 H17 0.931(2) . ?
C17 C18 1.370(3) . ?
C18 H18 0.930(2) . ?
C18 C19 1.380(3) . ?
C19 H19 0.930(2) . ?
C19 C20 1.386(3) . ?
C20 H20 0.930(2) . ?
C21 C22 1.388(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9294(19) . ?
C22 C23 1.388(3) . ?
C23 H23 0.931(2) . ?
C23 C24 1.376(3) . ?
C24 H24 0.931(2) . ?
C24 C25 1.378(3) . ?
C25 H25 0.930(2) . ?
C25 C26 1.386(3) . ?
C26 H26 0.931(2) . ?
C27 C28 1.387(3) . ?
C27 C32 1.382(3) . ?
C28 H28 0.930(2) . ?
C28 C29 1.385(3) . ?
C29 H29 0.929(3) . ?
C29 C30 1.369(4) . ?
C30 H30 0.931(2) . ?
C30 C31 1.362(4) . ?
C31 H31 0.931(3) . ?
C31 C32 1.391(3) . ?
C32 H32 0.929(2) . ?
C33 C34 1.431(3) . ?
C33 C37 1.439(3) . ?
C34 H34 0.980(2) . ?
C34 C35 1.415(3) . ?
C35 H35 0.980(2) . ?
C35 C36 1.419(3) . ?
C36 H36 0.980(2) . ?
C36 C37 1.423(3) . ?
C37 H37 0.980(2) . ?
C38 C39 1.430(2) . ?
C38 C42 1.437(3) . ?
C39 H39 0.980(2) . ?
C39 C40 1.422(3) . ?
C40 H40 0.980(2) . ?
C40 C41 1.404(3) . ?
C41 H41 0.980(2) . ?
C41 C42 1.416(3) . ?
C42 H42 0.980(2) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?

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
P1 Cu1 Fe1 56.153(13) . . ?
P2 Cu1 Fe1 57.680(13) . . ?
P2 Cu1 P1 111.907(18) . . ?
N1 Cu1 Fe1 155.75(4) . . ?
N1 Cu1 P1 114.13(4) . . ?
N1 Cu1 P2 119.10(4) . . ?
N2 Cu1 Fe1 121.75(4) . . ?
N2 Cu1 P1 101.62(4) . . ?
N2 Cu1 P2 125.43(4) . . ?
N2 Cu1 N1 80.70(6) . . ?
C33 Fe1 Cu1 56.88(5) . . ?
C33 Fe1 C34 40.99(7) . . ?
C33 Fe1 C35 68.78(7) . . ?
C33 Fe1 C36 69.02(7) . . ?
C33 Fe1 C38 112.39(7) . . ?
C33 Fe1 C39 142.16(8) . . ?
C33 Fe1 C40 176.70(9) . . ?
C33 Fe1 C41 136.99(9) . . ?
C34 Fe1 Cu1 89.54(5) . . ?
C34 Fe1 C35 40.31(8) . . ?
C34 Fe1 C39 176.78(8) . . ?
C34 Fe1 C40 136.36(9) . . ?
C35 Fe1 Cu1 125.38(5) . . ?
C36 Fe1 Cu1 115.00(6) . . ?
C36 Fe1 C34 68.10(8) . . ?
C36 Fe1 C35 40.45(9) . . ?
C36 Fe1 C39 111.63(8) . . ?
C36 Fe1 C40 112.49(9) . . ?
C36 Fe1 C41 140.01(9) . . ?
C37 Fe1 Cu1 74.25(5) . . ?
C37 Fe1 C33 41.39(7) . . ?
C37 Fe1 C34 68.77(8) . . ?
C37 Fe1 C35 68.58(8) . . ?
C37 Fe1 C36 40.83(8) . . ?
C37 Fe1 C38 111.49(7) . . ?
C37 Fe1 C39 113.27(8) . . ?
C37 Fe1 C40 141.60(9) . . ?
C37 Fe1 C41 178.38(9) . . ?
C37 Fe1 C42 138.59(8) . . ?
C38 Fe1 Cu1 55.91(5) . . ?
C38 Fe1 C34 141.29(7) . . ?
C38 Fe1 C35 178.40(8) . . ?
C38 Fe1 C36 138.61(8) . . ?
C38 Fe1 C39 40.92(7) . . ?
C38 Fe1 C40 68.60(8) . . ?
C38 Fe1 C41 68.73(8) . . ?
C39 Fe1 Cu1 93.42(6) . . ?
C39 Fe1 C35 137.50(8) . . ?
C39 Fe1 C40 40.53(9) . . ?
C40 Fe1 Cu1 123.63(6) . . ?
C40 Fe1 C35 110.30(8) . . ?
C41 Fe1 Cu1 104.81(6) . . ?
C41 Fe1 C34 110.00(9) . . ?
C41 Fe1 C35 111.26(9) . . ?
C41 Fe1 C39 68.01(9) . . ?
C41 Fe1 C40 40.03(10) . . ?
C42 Fe1 Cu1 64.41(5) . . ?
C42 Fe1 C33 110.41(7) . . ?
C42 Fe1 C34 111.64(8) . . ?
C42 Fe1 C35 139.68(9) . . ?
C42 Fe1 C36 179.39(8) . . ?
C42 Fe1 C38 41.28(7) . . ?
C42 Fe1 C39 68.66(8) . . ?
C42 Fe1 C40 68.09(8) . . ?
C42 Fe1 C41 40.57(8) . . ?
C21 P1 Cu1 117.75(6) . . ?
C27 P1 Cu1 114.02(6) . . ?
C27 P1 C21 103.07(8) . . ?
C38 P1 Cu1 111.95(6) . . ?
C38 P1 C21 105.16(8) . . ?
C38 P1 C27 103.45(8) . . ?
C9 P2 Cu1 119.05(6) . . ?
C9 P2 C15 102.64(8) . . ?
C15 P2 Cu1 114.40(6) . . ?
C33 P2 Cu1 115.20(6) . . ?
C33 P2 C9 101.83(8) . . ?
C33 P2 C15 101.32(8) . . ?
C1 N1 Cu1 128.84(13) . . ?
C1 N1 C5 117.92(16) . . ?
C5 N1 Cu1 113.24(12) . . ?
N3 N2 Cu1 138.90(12) . . ?
C6 N2 Cu1 112.01(11) . . ?
C6 N2 N3 106.61(14) . . ?
C7 N3 N2 103.40(14) . . ?
C7 N4 C6 99.74(15) . . ?
N1 C1 H1 118.39(19) . . ?
N1 C1 C2 123.22(18) . . ?
C2 C1 H1 118.39(19) . . ?
C1 C2 H2 120.6(2) . . ?
C1 C2 C3 118.79(19) . . ?
C3 C2 H2 120.6(2) . . ?
C2 C3 H3 120.5(2) . . ?
C4 C3 C2 119.09(19) . . ?
C4 C3 H3 120.4(2) . . ?
C3 C4 H4 120.3(2) . . ?
C3 C4 C5 119.29(18) . . ?
C5 C4 H4 120.4(2) . . ?
N1 C5 C4 121.68(17) . . ?
N1 C5 C6 114.02(15) . . ?
C4 C5 C6 124.30(17) . . ?
N2 C6 N4 113.85(16) . . ?
N2 C6 C5 118.94(15) . . ?
N4 C6 C5 127.17(16) . . ?
N3 C7 N4 116.39(16) . . ?
N3 C7 C8 121.55(17) . . ?
N4 C7 C8 122.05(17) . . ?
F1 C8 F3 104.97(18) . . ?
F1 C8 C7 112.73(18) . . ?
F2 C8 F1 106.40(18) . . ?
F2 C8 F3 106.57(18) . . ?
F2 C8 C7 112.88(17) . . ?
F3 C8 C7 112.70(17) . . ?
C10 C9 P2 122.40(14) . . ?
C10 C9 C14 118.86(17) . . ?
C14 C9 P2 118.73(14) . . ?
C9 C10 H10 119.78(18) . . ?
C11 C10 C9 120.40(18) . . ?
C11 C10 H10 119.83(19) . . ?
C10 C11 H11 119.8(2) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 120.0(2) . . ?
C11 C12 H12 120.2(2) . . ?
C13 C12 C11 119.83(18) . . ?
C13 C12 H12 120.0(2) . . ?
C12 C13 H13 119.6(2) . . ?
C12 C13 C14 120.75(19) . . ?
C14 C13 H13 119.7(2) . . ?
C9 C14 H14 119.99(19) . . ?
C13 C14 C9 119.94(19) . . ?
C13 C14 H14 120.1(2) . . ?
C16 C15 P2 122.95(14) . . ?
C20 C15 P2 118.08(14) . . ?
C20 C15 C16 118.91(17) . . ?
C15 C16 H16 119.77(18) . . ?
C17 C16 C15 120.51(17) . . ?
C17 C16 H16 119.72(19) . . ?
C16 C17 H17 119.8(2) . . ?
C18 C17 C16 120.45(19) . . ?
C18 C17 H17 119.8(2) . . ?
C17 C18 H18 120.4(2) . . ?
C17 C18 C19 119.48(19) . . ?
C19 C18 H18 120.2(2) . . ?
C18 C19 H19 119.6(2) . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6(2) . . ?
C15 C20 H20 120.1(2) . . ?
C19 C20 C15 119.86(19) . . ?
C19 C20 H20 120.0(2) . . ?
C22 C21 P1 118.39(14) . . ?
C22 C21 C26 118.91(18) . . ?
C26 C21 P1 122.64(15) . . ?
C21 C22 H22 119.65(19) . . ?
C21 C22 C23 120.72(18) . . ?
C23 C22 H22 119.63(19) . . ?
C22 C23 H23 120.2(2) . . ?
C24 C23 C22 119.70(19) . . ?
C24 C23 H23 120.1(2) . . ?
C23 C24 H24 119.8(2) . . ?
C23 C24 C25 120.25(19) . . ?
C25 C24 H24 119.9(2) . . ?
C24 C25 H25 119.9(2) . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.8(2) . . ?
C21 C26 H26 119.9(2) . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 120.0(2) . . ?
C28 C27 P1 117.95(15) . . ?
C32 C27 P1 123.26(15) . . ?
C32 C27 C28 118.63(18) . . ?
C27 C28 H28 119.7(2) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.9(2) . . ?
C28 C29 H29 119.9(3) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8(2) . . ?
C29 C30 H30 120.3(3) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 119.8(3) . . ?
C30 C31 H31 119.8(2) . . ?
C30 C31 C32 120.4(2) . . ?
C32 C31 H31 119.7(3) . . ?
C27 C32 C31 120.3(2) . . ?
C27 C32 H32 119.8(2) . . ?
C31 C32 H32 119.9(2) . . ?
P2 C33 Fe1 125.89(9) . . ?
C34 C33 Fe1 69.89(10) . . ?
C34 C33 P2 126.79(14) . . ?
C34 C33 C37 106.85(16) . . ?
C37 C33 Fe1 69.03(10) . . ?
C37 C33 P2 126.36(14) . . ?
Fe1 C34 H34 125.62(15) . . ?
C33 C34 Fe1 69.12(10) . . ?
C33 C34 H34 125.59(18) . . ?
C35 C34 Fe1 70.17(11) . . ?
C35 C34 C33 108.76(17) . . ?
C35 C34 H34 125.63(19) . . ?
Fe1 C35 H35 125.96(16) . . ?
C34 C35 Fe1 69.52(10) . . ?
C34 C35 H35 125.9(2) . . ?
C34 C35 C36 108.05(17) . . ?
C36 C35 Fe1 69.39(11) . . ?
C36 C35 H35 126.0(2) . . ?
Fe1 C36 H36 125.90(15) . . ?
C35 C36 Fe1 70.16(11) . . ?
C35 C36 H36 125.8(2) . . ?
C35 C36 C37 108.31(17) . . ?
C37 C36 Fe1 68.99(10) . . ?
C37 C36 H36 125.8(2) . . ?
Fe1 C37 H37 125.97(14) . . ?
C33 C37 Fe1 69.58(10) . . ?
C33 C37 H37 125.95(18) . . ?
C36 C37 Fe1 70.19(11) . . ?
C36 C37 C33 108.02(17) . . ?
C36 C37 H37 126.03(19) . . ?
P1 C38 Fe1 122.60(9) . . ?
C39 C38 Fe1 69.81(10) . . ?
C39 C38 P1 130.31(15) . . ?
C39 C38 C42 106.90(16) . . ?
C42 C38 Fe1 69.10(10) . . ?
C42 C38 P1 122.64(13) . . ?
Fe1 C39 H39 125.89(15) . . ?
C38 C39 Fe1 69.27(10) . . ?
C38 C39 H39 125.9(2) . . ?
C40 C39 Fe1 69.97(11) . . ?
C40 C39 C38 108.12(18) . . ?
C40 C39 H39 125.97(19) . . ?
Fe1 C40 H40 125.88(16) . . ?
C39 C40 Fe1 69.50(11) . . ?
C39 C40 H40 125.8(2) . . ?
C41 C40 Fe1 69.70(11) . . ?
C41 C40 C39 108.34(18) . . ?
C41 C40 H40 125.8(2) . . ?
Fe1 C41 H41 125.63(16) . . ?
C40 C41 Fe1 70.28(12) . . ?
C40 C41 H41 125.8(2) . . ?
C40 C41 C42 108.61(19) . . ?
C42 C41 Fe1 69.23(11) . . ?
C42 C41 H41 125.6(2) . . ?
Fe1 C42 H42 126.01(15) . . ?
C38 C42 Fe1 69.62(10) . . ?
C38 C42 H42 126.00(18) . . ?
C41 C42 Fe1 70.19(11) . . ?
C41 C42 C38 108.03(18) . . ?
C41 C42 H42 126.0(2) . . ?
H1A O1 H1B 104.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1870659'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H35 Cu F3 Fe N4 P2, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C44 H37 Cl3 Cu F3 Fe N4 O4 P2'
_chemical_formula_weight         1030.45
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6620(9)
_cell_length_b                   17.0542(11)
_cell_length_c                   17.7433(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.218(2)
_cell_angle_gamma                90
_cell_volume                     4418.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.948
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.7742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_temperature      194.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6120
_reflns_number_total             8661
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+11.8292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C36(H36), C41(H41), C37(H37), C43(H43), C40(H40), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
2.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C15(H15), C11(H11), C1(H1), C17(H17), C27(H27), C21(H21),
 C13(H13), C14(H14), C20(H20), C23(H23), C12(H12), C26(H26), C25(H25), C18(H18),
  C19(H19), C24(H24), N2(H2), C33(H33), C32(H32), C29(H29), C31(H31), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.25733(4) -0.14883(3) 0.26087(3) 0.02198(17) Uani 1 1 d . . . . .
Fe1 Fe -0.14486(5) -0.22392(4) 0.07424(4) 0.0259(2) Uani 1 1 d . . . . .
P1 P -0.32975(8) -0.14500(7) 0.14278(7) 0.0226(3) Uani 1 1 d . . . . .
P2 P -0.11162(8) -0.19086(8) 0.26457(7) 0.0235(3) Uani 1 1 d . . . . .
C2 C -0.4703(4) -0.2995(3) 0.3476(3) 0.0300(11) Uani 1 1 d . . . . .
N1 N -0.3573(3) -0.2035(2) 0.3225(2) 0.0217(8) Uani 1 1 d . . . . .
C10 C -0.4494(3) -0.1747(3) 0.1439(3) 0.0251(11) Uani 1 1 d . . . . .
C4 C -0.4976(4) -0.2526(3) 0.4060(3) 0.0377(13) Uani 1 1 d . . . . .
H4 H -0.5446 -0.2700 0.4356 0.045 Uiso 1 1 calc R . . . .
C5 C -0.4560(4) -0.1809(3) 0.4205(3) 0.0319(12) Uani 1 1 d . . . . .
H5 H -0.4751 -0.1477 0.4590 0.038 Uiso 1 1 calc R . . . .
C6 C -0.3859(3) -0.1583(3) 0.3780(3) 0.0221(10) Uani 1 1 d . . . . .
C15 C -0.5048(3) -0.1292(3) 0.1865(3) 0.0311(12) Uani 1 1 d . . . . .
H15 H -0.4819 -0.0815 0.2085 0.037 Uiso 1 1 calc R . . . .
C16 C -0.3339(3) -0.0543(3) 0.0891(3) 0.0280(11) Uani 1 1 d . . . . .
C11 C -0.4831(4) -0.2448(3) 0.1133(3) 0.0330(12) Uani 1 1 d . . . . .
H11 H -0.4459 -0.2764 0.0844 0.040 Uiso 1 1 calc R . . . .
C1 C -0.3997(3) -0.2720(3) 0.3077(3) 0.0253(10) Uani 1 1 d . . . . .
H1 H -0.3804 -0.3034 0.2679 0.030 Uiso 1 1 calc R . . . .
C34 C -0.2826(3) -0.2121(3) 0.0781(3) 0.0247(11) Uani 1 1 d . . . . .
C35 C -0.2580(4) -0.1973(3) 0.0032(3) 0.0318(12) Uani 1 1 d . . . . .
H35 H -0.2685 -0.1472 -0.0256 0.038 Uiso 1 1 calc R . . . .
C39 C -0.0701(3) -0.1925(3) 0.1720(3) 0.0276(11) Uani 1 1 d . . . . .
C38 C -0.2544(3) -0.2906(3) 0.0970(3) 0.0293(11) Uani 1 1 d . . . . .
H38 H -0.2621 -0.3179 0.1459 0.035 Uiso 1 1 calc R . . . .
C22 C -0.0900(4) -0.2904(3) 0.2987(3) 0.0286(11) Uani 1 1 d . . . . .
C17 C -0.3873(4) -0.0471(3) 0.0194(3) 0.0396(13) Uani 1 1 d . . . . .
H17 H -0.4265 -0.0889 0.0018 0.048 Uiso 1 1 calc R . . . .
C36 C -0.2151(4) -0.2653(3) -0.0229(3) 0.0351(13) Uani 1 1 d . . . . .
H36 H -0.1901 -0.2716 -0.0731 0.042 Uiso 1 1 calc R . . . .
C41 C -0.0401(4) -0.1494(4) 0.0535(3) 0.0480(17) Uani 1 1 d . . . . .
H41 H -0.0371 -0.1159 0.0076 0.058 Uiso 1 1 calc R . . . .
C37 C -0.2132(4) -0.3226(3) 0.0352(3) 0.0379(13) Uani 1 1 d . . . . .
H37 H -0.1863 -0.3764 0.0329 0.046 Uiso 1 1 calc R . . . .
C43 C -0.0240(3) -0.2533(4) 0.1354(3) 0.0398(14) Uani 1 1 d . . . . .
H43 H -0.0075 -0.3061 0.1571 0.048 Uiso 1 1 calc R . . . .
C27 C -0.1640(4) -0.3410(3) 0.3010(3) 0.0389(13) Uani 1 1 d . . . . .
H27 H -0.2238 -0.3233 0.2841 0.047 Uiso 1 1 calc R . . . .
C21 C -0.2792(4) 0.0074(3) 0.1141(3) 0.0362(13) Uani 1 1 d . . . . .
H21 H -0.2433 0.0037 0.1613 0.043 Uiso 1 1 calc R . . . .
C13 C -0.6261(4) -0.2223(4) 0.1659(3) 0.0441(15) Uani 1 1 d . . . . .
H13 H -0.6868 -0.2384 0.1727 0.053 Uiso 1 1 calc R . . . .
C14 C -0.5928(4) -0.1529(4) 0.1967(3) 0.0388(14) Uani 1 1 d . . . . .
H14 H -0.6305 -0.1212 0.2251 0.047 Uiso 1 1 calc R . . . .
C20 C -0.2757(5) 0.0749(4) 0.0712(4) 0.0513(16) Uani 1 1 d . . . . .
H20 H -0.2382 0.1177 0.0887 0.062 Uiso 1 1 calc R . . . .
C23 C -0.0037(4) -0.3176(4) 0.3247(3) 0.0420(14) Uani 1 1 d . . . . .
H23 H 0.0475 -0.2835 0.3246 0.050 Uiso 1 1 calc R . . . .
C40 C -0.0806(4) -0.1283(3) 0.1206(3) 0.0329(12) Uani 1 1 d . . . . .
H40 H -0.1099 -0.0768 0.1304 0.040 Uiso 1 1 calc R . . . .
C12 C -0.5709(4) -0.2689(4) 0.1246(3) 0.0438(15) Uani 1 1 d . . . . .
H12 H -0.5935 -0.3173 0.1042 0.053 Uiso 1 1 calc R . . . .
C42 C -0.0072(4) -0.2261(5) 0.0627(3) 0.0498(18) Uani 1 1 d . . . . .
H42 H 0.0230 -0.2569 0.0240 0.060 Uiso 1 1 calc R . . . .
C26 C -0.1514(5) -0.4175(4) 0.3279(4) 0.0515(16) Uani 1 1 d . . . . .
H26 H -0.2021 -0.4520 0.3291 0.062 Uiso 1 1 calc R . . . .
C25 C -0.0648(5) -0.4422(4) 0.3526(4) 0.0547(18) Uani 1 1 d . . . . .
H25 H -0.0557 -0.4940 0.3714 0.066 Uiso 1 1 calc R . . . .
C18 C -0.3833(5) 0.0192(4) -0.0231(4) 0.0520(17) Uani 1 1 d . . . . .
H18 H -0.4194 0.0232 -0.0702 0.062 Uiso 1 1 calc R . . . .
C19 C -0.3285(5) 0.0788(4) 0.0013(4) 0.0562(18) Uani 1 1 d . . . . .
H19 H -0.3256 0.1244 -0.0292 0.067 Uiso 1 1 calc R . . . .
C24 C 0.0088(5) -0.3927(4) 0.3505(4) 0.0542(18) Uani 1 1 d . . . . .
H24 H 0.0686 -0.4107 0.3670 0.065 Uiso 1 1 calc R . . . .
N4 N -0.2801(3) -0.0596(2) 0.3381(2) 0.0232(9) Uani 1 1 d . . . . .
F3 F -0.1376(3) 0.0273(2) 0.2866(2) 0.0578(10) Uani 1 1 d . . . . .
C7 C -0.3390(3) -0.0842(3) 0.3865(2) 0.0230(10) Uani 1 1 d . . . . .
N2 N -0.3433(3) -0.0304(3) 0.4411(2) 0.0308(10) Uani 1 1 d . . . . .
H2 H -0.3770 -0.0349 0.4795 0.037 Uiso 1 1 calc R . . . .
N3 N -0.2887(3) 0.0318(2) 0.4293(2) 0.0345(10) Uani 1 1 d . . . . .
F2 F -0.2358(3) 0.1158(3) 0.2850(3) 0.0836(14) Uani 1 1 d . . . . .
C8 C -0.2529(4) 0.0114(3) 0.3668(3) 0.0283(11) Uani 1 1 d . . . . .
C3 C -0.5166(4) -0.3766(4) 0.3269(3) 0.0443(15) Uani 1 1 d . . . . .
H3A H -0.5645 -0.3865 0.3608 0.066 Uiso 1 1 calc R . . . .
H3B H -0.5440 -0.3743 0.2745 0.066 Uiso 1 1 calc R . . . .
H3C H -0.4712 -0.4189 0.3320 0.066 Uiso 1 1 calc R . . . .
F1 F -0.1366(4) 0.1035(3) 0.3800(2) 0.106(2) Uani 1 1 d . . . . .
C28 C -0.0237(4) -0.1335(3) 0.3196(3) 0.0320(12) Uani 1 1 d . . . . .
C33 C -0.0336(4) -0.1206(4) 0.3952(3) 0.0454(15) Uani 1 1 d . . . . .
H33 H -0.0856 -0.1413 0.4165 0.055 Uiso 1 1 calc R . . . .
C9 C -0.1892(4) 0.0645(3) 0.3310(3) 0.0417(14) Uani 1 1 d . . . . .
Cl1 Cl -0.40748(10) -0.02271(8) 0.63769(7) 0.0363(3) Uani 1 1 d . . . . .
Cl3 Cl -0.2618(2) 0.27243(18) 0.15759(17) 0.1108(9) Uani 1 1 d . . . . .
Cl2 Cl -0.20277(19) 0.26561(15) 0.00717(16) 0.0998(8) Uani 1 1 d . . . . .
O4 O -0.4391(4) -0.0630(3) 0.5704(2) 0.0653(14) Uani 1 1 d . . . . .
O3 O -0.3576(4) -0.0722(4) 0.6894(3) 0.0880(19) Uani 1 1 d . . . . .
O2 O -0.4852(4) 0.0034(4) 0.6724(3) 0.092(2) Uani 1 1 d . . . . .
C32 C 0.0299(5) -0.0784(4) 0.4406(4) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.0238 -0.0738 0.4933 0.075 Uiso 1 1 calc R . . . .
O1 O -0.3548(6) 0.0399(5) 0.6185(4) 0.135(3) Uani 1 1 d . . . . .
C29 C 0.0489(5) -0.0992(5) 0.2900(4) 0.074(3) Uani 1 1 d . . . . .
H29 H 0.0572 -0.1065 0.2380 0.089 Uiso 1 1 calc R . . . .
C31 C 0.1003(6) -0.0439(5) 0.4107(4) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.1427 -0.0131 0.4417 0.097 Uiso 1 1 calc R . . . .
C30 C 0.1110(6) -0.0533(6) 0.3347(5) 0.096(3) Uani 1 1 d . . . . .
H30 H 0.1606 -0.0287 0.3131 0.115 Uiso 1 1 calc R . . . .
C44 C -0.2696(7) 0.3132(6) 0.0663(6) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.3342 0.3112 0.0446 0.115 Uiso 1 1 calc R . . . .
H44B H -0.2510 0.3690 0.0699 0.115 Uiso 1 1 calc R . . . .


_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
Cu1 Fe1 4.0394(9) . ?
Cu1 P1 2.2622(13) . ?
Cu1 P2 2.2487(14) . ?
Cu1 N1 2.123(4) . ?
Cu1 N4 2.095(4) . ?
Fe1 C34 2.038(5) . ?
Fe1 C35 2.042(5) . ?
Fe1 C39 2.037(5) . ?
Fe1 C38 2.038(5) . ?
Fe1 C36 2.052(5) . ?
Fe1 C41 2.051(6) . ?
Fe1 C37 2.047(6) . ?
Fe1 C43 2.054(5) . ?
Fe1 C40 2.021(5) . ?
Fe1 C42 2.047(6) . ?
P1 C10 1.828(5) . ?
P1 C16 1.815(5) . ?
P1 C34 1.802(5) . ?
P2 C39 1.804(5) . ?
P2 C22 1.821(5) . ?
P2 C28 1.828(5) . ?
C2 C4 1.396(7) . ?
C2 C1 1.388(7) . ?
C2 C3 1.509(7) . ?
N1 C6 1.348(6) . ?
N1 C1 1.337(6) . ?
C10 C15 1.394(7) . ?
C10 C11 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 C7 1.439(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(8) . ?
C16 C17 1.407(7) . ?
C16 C21 1.373(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(8) . ?
C1 H1 0.9500 . ?
C34 C35 1.431(7) . ?
C34 C38 1.432(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.417(8) . ?
C39 C43 1.426(8) . ?
C39 C40 1.423(7) . ?
C38 H38 1.0000 . ?
C38 C37 1.409(7) . ?
C22 C27 1.389(8) . ?
C22 C23 1.386(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(8) . ?
C36 H36 1.0000 . ?
C36 C37 1.419(8) . ?
C41 H41 1.0000 . ?
C41 C40 1.424(8) . ?
C41 C42 1.398(10) . ?
C37 H37 1.0000 . ?
C43 H43 1.0000 . ?
C43 C42 1.413(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(8) . ?
C13 C12 1.389(9) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.402(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(9) . ?
C40 H40 1.0000 . ?
C12 H12 0.9500 . ?
C42 H42 1.0000 . ?
C26 H26 0.9500 . ?
C26 C25 1.371(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(10) . ?
C19 H19 0.9500 . ?
C24 H24 0.9500 . ?
N4 C7 1.339(6) . ?
N4 C8 1.360(6) . ?
F3 C9 1.305(7) . ?
C7 N2 1.340(6) . ?
N2 H2 0.8800 . ?
N2 N3 1.356(6) . ?
N3 C8 1.317(6) . ?
F2 C9 1.339(7) . ?
C8 C9 1.485(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F1 C9 1.293(7) . ?
C28 C33 1.380(8) . ?
C28 C29 1.361(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(8) . ?
Cl1 O4 1.419(4) . ?
Cl1 O3 1.402(5) . ?
Cl1 O2 1.414(5) . ?
Cl1 O1 1.378(6) . ?
Cl3 C44 1.756(10) . ?
Cl2 C44 1.705(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.339(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(11) . ?
C30 H30 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 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
P1 Cu1 Fe1 56.09(3) . . ?
P2 Cu1 Fe1 57.68(3) . . ?
P2 Cu1 P1 113.64(5) . . ?
N1 Cu1 Fe1 129.46(11) . . ?
N1 Cu1 P1 101.64(11) . . ?
N1 Cu1 P2 122.94(11) . . ?
N4 Cu1 Fe1 150.21(11) . . ?
N4 Cu1 P1 119.70(11) . . ?
N4 Cu1 P2 114.85(11) . . ?
N4 Cu1 N1 79.83(15) . . ?
C34 Fe1 Cu1 57.41(13) . . ?
C34 Fe1 C35 41.08(19) . . ?
C34 Fe1 C36 68.8(2) . . ?
C34 Fe1 C41 134.9(3) . . ?
C34 Fe1 C37 68.7(2) . . ?
C34 Fe1 C43 144.8(2) . . ?
C34 Fe1 C42 174.0(3) . . ?
C35 Fe1 Cu1 93.81(14) . . ?
C35 Fe1 C36 40.5(2) . . ?
C35 Fe1 C41 109.3(2) . . ?
C35 Fe1 C37 68.2(2) . . ?
C35 Fe1 C43 173.8(2) . . ?
C35 Fe1 C42 134.1(2) . . ?
C39 Fe1 Cu1 56.43(13) . . ?
C39 Fe1 C34 113.82(19) . . ?
C39 Fe1 C35 144.2(2) . . ?
C39 Fe1 C38 110.6(2) . . ?
C39 Fe1 C36 174.9(2) . . ?
C39 Fe1 C41 68.6(2) . . ?
C39 Fe1 C37 135.5(2) . . ?
C39 Fe1 C43 40.8(2) . . ?
C39 Fe1 C42 68.3(2) . . ?
C38 Fe1 Cu1 68.09(14) . . ?
C38 Fe1 C34 41.1(2) . . ?
C38 Fe1 C35 68.6(2) . . ?
C38 Fe1 C36 68.3(2) . . ?
C38 Fe1 C41 175.6(3) . . ?
C38 Fe1 C37 40.4(2) . . ?
C38 Fe1 C43 114.6(2) . . ?
C38 Fe1 C42 144.2(3) . . ?
C36 Fe1 Cu1 125.93(15) . . ?
C36 Fe1 C43 134.7(2) . . ?
C41 Fe1 Cu1 108.58(18) . . ?
C41 Fe1 C36 112.9(2) . . ?
C41 Fe1 C43 67.8(3) . . ?
C37 Fe1 Cu1 108.33(16) . . ?
C37 Fe1 C36 40.5(2) . . ?
C37 Fe1 C41 143.1(2) . . ?
C37 Fe1 C43 110.5(2) . . ?
C37 Fe1 C42 114.1(3) . . ?
C43 Fe1 Cu1 92.34(15) . . ?
C40 Fe1 Cu1 67.70(14) . . ?
C40 Fe1 C34 109.5(2) . . ?
C40 Fe1 C35 113.3(2) . . ?
C40 Fe1 C39 41.1(2) . . ?
C40 Fe1 C38 135.8(2) . . ?
C40 Fe1 C36 143.1(2) . . ?
C40 Fe1 C41 40.9(2) . . ?
C40 Fe1 C37 175.7(2) . . ?
C40 Fe1 C43 68.5(2) . . ?
C40 Fe1 C42 68.1(3) . . ?
C42 Fe1 Cu1 124.55(16) . . ?
C42 Fe1 C36 109.5(2) . . ?
C42 Fe1 C41 39.9(3) . . ?
C42 Fe1 C43 40.3(2) . . ?
C10 P1 Cu1 110.59(15) . . ?
C16 P1 Cu1 120.11(18) . . ?
C16 P1 C10 104.8(2) . . ?
C34 P1 Cu1 113.38(16) . . ?
C34 P1 C10 104.8(2) . . ?
C34 P1 C16 101.7(2) . . ?
C39 P2 Cu1 112.13(16) . . ?
C39 P2 C22 103.1(2) . . ?
C39 P2 C28 102.4(2) . . ?
C22 P2 Cu1 116.30(18) . . ?
C22 P2 C28 103.2(2) . . ?
C28 P2 Cu1 117.83(18) . . ?
C4 C2 C3 121.8(5) . . ?
C1 C2 C4 117.5(5) . . ?
C1 C2 C3 120.7(5) . . ?
C6 N1 Cu1 113.6(3) . . ?
C1 N1 Cu1 127.8(3) . . ?
C1 N1 C6 118.3(4) . . ?
C15 C10 P1 117.3(4) . . ?
C11 C10 P1 122.9(4) . . ?
C11 C10 C15 119.3(5) . . ?
C2 C4 H4 120.2 . . ?
C5 C4 C2 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 113.7(4) . . ?
C5 C6 C7 124.1(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 P1 121.7(4) . . ?
C21 C16 P1 119.5(4) . . ?
C21 C16 C17 118.7(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C2 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
P1 C34 Fe1 121.5(2) . . ?
C35 C34 Fe1 69.6(3) . . ?
C35 C34 P1 128.6(4) . . ?
C35 C34 C38 106.9(4) . . ?
C38 C34 Fe1 69.4(3) . . ?
C38 C34 P1 124.3(4) . . ?
Fe1 C35 H35 125.8 . . ?
C34 C35 Fe1 69.3(3) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 Fe1 70.1(3) . . ?
C36 C35 C34 108.4(5) . . ?
C36 C35 H35 125.8 . . ?
P2 C39 Fe1 125.4(3) . . ?
C43 C39 Fe1 70.2(3) . . ?
C43 C39 P2 129.7(4) . . ?
C40 C39 Fe1 68.9(3) . . ?
C40 C39 P2 123.1(4) . . ?
C40 C39 C43 107.3(5) . . ?
Fe1 C38 H38 125.8 . . ?
C34 C38 Fe1 69.4(3) . . ?
C34 C38 H38 125.8 . . ?
C37 C38 Fe1 70.2(3) . . ?
C37 C38 C34 108.4(5) . . ?
C37 C38 H38 125.8 . . ?
C27 C22 P2 118.4(4) . . ?
C23 C22 P2 123.2(4) . . ?
C23 C22 C27 118.3(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
Fe1 C36 H36 126.1 . . ?
C35 C36 Fe1 69.4(3) . . ?
C35 C36 H36 126.1 . . ?
C35 C36 C37 107.8(5) . . ?
C37 C36 Fe1 69.6(3) . . ?
C37 C36 H36 126.1 . . ?
Fe1 C41 H41 126.1 . . ?
C40 C41 Fe1 68.4(3) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 Fe1 69.9(3) . . ?
C42 C41 H41 126.1 . . ?
C42 C41 C40 107.7(5) . . ?
Fe1 C37 H37 125.8 . . ?
C38 C37 Fe1 69.5(3) . . ?
C38 C37 C36 108.5(5) . . ?
C38 C37 H37 125.8 . . ?
C36 C37 Fe1 69.9(3) . . ?
C36 C37 H37 125.8 . . ?
Fe1 C43 H43 126.1 . . ?
C39 C43 Fe1 69.0(3) . . ?
C39 C43 H43 126.1 . . ?
C42 C43 Fe1 69.6(3) . . ?
C42 C43 C39 107.8(6) . . ?
C42 C43 H43 126.1 . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.7(5) . . ?
C20 C21 H21 119.7 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
Fe1 C40 H40 125.9 . . ?
C39 C40 Fe1 70.1(3) . . ?
C39 C40 C41 108.2(5) . . ?
C39 C40 H40 125.9 . . ?
C41 C40 Fe1 70.7(3) . . ?
C41 C40 H40 125.9 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
Fe1 C42 H42 125.5 . . ?
C41 C42 Fe1 70.2(3) . . ?
C41 C42 C43 109.1(5) . . ?
C41 C42 H42 125.5 . . ?
C43 C42 Fe1 70.1(3) . . ?
C43 C42 H42 125.5 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.1(6) . . ?
C25 C26 H26 120.4 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C7 N4 Cu1 110.0(3) . . ?
C7 N4 C8 102.9(4) . . ?
C8 N4 Cu1 146.4(3) . . ?
N4 C7 C6 122.5(4) . . ?
N4 C7 N2 109.0(4) . . ?
N2 C7 C6 128.5(4) . . ?
C7 N2 H2 124.6 . . ?
C7 N2 N3 110.9(4) . . ?
N3 N2 H2 124.6 . . ?
C8 N3 N2 102.1(4) . . ?
N4 C8 C9 123.9(4) . . ?
N3 C8 N4 115.1(4) . . ?
N3 C8 C9 121.0(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C28 P2 118.3(4) . . ?
C29 C28 P2 124.2(4) . . ?
C29 C28 C33 117.4(5) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.8(6) . . ?
C32 C33 H33 119.1 . . ?
F3 C9 F2 104.0(5) . . ?
F3 C9 C8 112.6(5) . . ?
F2 C9 C8 110.6(5) . . ?
F1 C9 F3 108.3(6) . . ?
F1 C9 F2 108.3(6) . . ?
F1 C9 C8 112.6(5) . . ?
O3 Cl1 O4 111.7(4) . . ?
O3 Cl1 O2 107.3(3) . . ?
O2 Cl1 O4 107.7(3) . . ?
O1 Cl1 O4 108.3(4) . . ?
O1 Cl1 O3 110.9(5) . . ?
O1 Cl1 O2 110.8(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.7(7) . . ?
C30 C31 H31 120.1 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
Cl3 C44 H44A 109.1 . . ?
Cl3 C44 H44B 109.1 . . ?
Cl2 C44 Cl3 112.7(5) . . ?
Cl2 C44 H44A 109.1 . . ?
Cl2 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1870662'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_sum            'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_weight         845.07
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6340(18)
_cell_length_b                   14.542(2)
_cell_length_c                   15.262(2)
_cell_angle_alpha                63.638(3)
_cell_angle_beta                 67.654(3)
_cell_angle_gamma                87.745(4)
_cell_volume                     2113.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.608
_cell_measurement_theta_min      3.166
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.665
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7255
_reflns_number_total             9766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+3.0793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9B-C8 \\sim C9A-C8
 with sigma of 0.02
 F3-C9B \\sim F0AA-C9A
 with sigma of 0.02
 F3-C9B \\sim F1A-C9B \\sim F1B-C9A \\sim F2A-C9B \\sim F2B-C9A \\sim F0AA-C9A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C9B) = Uiso(C9A)
Uanis(F1A) = Uanis(F2B)
Uanis(F1B) = Uanis(F2A)
4. Others
 Fixed Sof: C9B(0.5) F1B(0.5) F2B(0.5) F3(0.5) F0AA(0.5) C9A(0.5) F2A(0.5)
 F1A(0.5)
 Fixed Uiso: H20(0.089) H33(0.08) H32(0.101) H29(0.094) H2(0.084) H21(0.075)
 H27(0.076) H26(0.099) H30(0.133) H12(0.077) H1(0.07) H42(0.069) H25(0.091)
 H43(0.056) H40(0.057) H31(0.114) H15(0.059) H37(0.065) H35(0.056) H41(0.068)
 H13(0.085) H17(0.059) H5(0.068) H11(0.059) H23(0.058) H38(0.051) H24(0.074)
 H19(0.079) H36(0.063) H18(0.072)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.30160(4) 0.63531(3) 0.23831(3) 0.03969(12) Uani 1 1 d . . . . .
Fe1 Fe 0.58567(4) 0.77209(4) -0.05968(3) 0.03821(13) Uani 1 1 d . . . . .
P2 P 0.27517(7) 0.75305(6) 0.09618(6) 0.03466(18) Uani 1 1 d . . . . .
P1 P 0.50805(8) 0.62583(6) 0.20388(6) 0.03664(18) Uani 1 1 d . . . . .
N1 N 0.2157(3) 0.6242(2) 0.3926(2) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.2170(3) 0.4851(2) 0.3230(2) 0.0436(6) Uani 1 1 d . . . . .
N3 N 0.2130(3) 0.4007(2) 0.3081(2) 0.0580(8) Uani 1 1 d . . . . .
N4 N 0.1325(3) 0.3488(3) 0.4864(2) 0.0613(9) Uani 1 1 d . . . . .
C8 C 0.1614(5) 0.3232(3) 0.4073(3) 0.0697(12) Uani 1 1 d D . . . .
C20 C 0.0776(5) 0.7148(4) -0.0617(4) 0.0752(14) Uani 1 1 d . . . . .
H20 H 0.040(5) 0.750(4) -0.102(4) 0.089 Uiso 1 1 d . . . . .
C33 C 0.4900(5) 0.4626(4) 0.3949(3) 0.0665(11) Uani 1 1 d . . . . .
H33 H 0.451(4) 0.516(4) 0.421(4) 0.080 Uiso 1 1 d . . . . .
C32 C 0.4976(6) 0.3630(4) 0.4618(4) 0.0836(16) Uani 1 1 d . . . . .
H32 H 0.465(5) 0.339(4) 0.536(5) 0.101 Uiso 1 1 d . . . . .
C14 C 0.1311(4) 1.0261(3) 0.0432(4) 0.0629(11) Uani 1 1 d . . . . .
H14 H 0.1405 1.0905 -0.0143 0.076 Uiso 1 1 calc R . . . .
C29 C 0.5829(6) 0.4292(4) 0.2468(4) 0.0800(15) Uani 1 1 d . . . . .
H29 H 0.612(5) 0.454(4) 0.178(4) 0.094 Uiso 1 1 d . . . . .
C2 C 0.1715(5) 0.6707(5) 0.5319(4) 0.0715(13) Uani 1 1 d . . . . .
H2 H 0.179(5) 0.714(4) 0.550(4) 0.084 Uiso 1 1 d . . . . .
C21 C 0.1264(4) 0.7563(3) -0.0150(4) 0.0632(11) Uani 1 1 d . . . . .
H21 H 0.116(4) 0.823(4) -0.022(4) 0.075 Uiso 1 1 d . . . . .
C27 C 0.7065(4) 0.6933(3) 0.2364(4) 0.0626(11) Uani 1 1 d . . . . .
H27 H 0.749(4) 0.638(4) 0.223(4) 0.076 Uiso 1 1 d . . . . .
C26 C 0.7654(5) 0.7590(4) 0.2552(5) 0.0822(16) Uani 1 1 d . . . . .
H26 H 0.831(5) 0.747(4) 0.262(5) 0.099 Uiso 1 1 d . . . . .
C30 C 0.5888(8) 0.3297(5) 0.3151(6) 0.112(2) Uani 1 1 d . . . . .
H30 H 0.628(7) 0.291(6) 0.291(6) 0.133 Uiso 1 1 d . . . . .
C12 C 0.0327(4) 0.9102(4) 0.2282(4) 0.0647(11) Uani 1 1 d . . . . .
H12 H -0.023(5) 0.890(4) 0.293(4) 0.077 Uiso 1 1 d . . . . .
C3 C 0.1224(4) 0.5693(4) 0.6107(3) 0.0652(11) Uani 1 1 d . . . . .
C1 C 0.2157(4) 0.6951(4) 0.4257(3) 0.0581(10) Uani 1 1 d . . . . .
H1 H 0.247(4) 0.764(4) 0.368(4) 0.070 Uiso 1 1 d . . . . .
C4 C 0.0737(6) 0.5428(5) 0.7271(4) 0.0942(18) Uani 1 1 d . . . . .
H4A H 0.1383 0.5665 0.7403 0.141 Uiso 1 1 calc GR . . . .
H4B H 0.0500 0.4689 0.7703 0.141 Uiso 1 1 calc GR . . . .
H4C H 0.0017 0.5762 0.7448 0.141 Uiso 1 1 calc GR . . . .
C42 C 0.6536(4) 0.6545(3) -0.0942(3) 0.0578(10) Uani 1 1 d . . . . .
H42 H 0.645(4) 0.643(3) -0.148(4) 0.069 Uiso 1 1 d . . . . .
C25 C 0.7122(5) 0.8427(4) 0.2629(4) 0.0759(14) Uani 1 1 d . . . . .
H25 H 0.754(5) 0.885(4) 0.275(4) 0.091 Uiso 1 1 d . . . . .
C43 C 0.5599(4) 0.6136(3) 0.0115(3) 0.0464(8) Uani 1 1 d . . . . .
H43 H 0.480(4) 0.564(3) 0.039(3) 0.056 Uiso 1 1 d . . . . .
C40 C 0.7214(3) 0.7149(3) -0.0045(3) 0.0480(8) Uani 1 1 d . . . . .
H40 H 0.768(4) 0.749(3) 0.016(3) 0.057 Uiso 1 1 d . . . . .
C31 C 0.5466(7) 0.2974(4) 0.4215(5) 0.096(2) Uani 1 1 d . . . . .
H31 H 0.552(6) 0.241(5) 0.463(5) 0.114 Uiso 1 1 d . . . . .
C15 C 0.2025(4) 0.9523(3) 0.0270(3) 0.0494(8) Uani 1 1 d . . . . .
H15 H 0.265(4) 0.966(3) -0.043(3) 0.059 Uiso 1 1 d . . . . .
C37 C 0.6121(4) 0.9313(3) -0.1286(3) 0.0536(9) Uani 1 1 d . . . . .
H37 H 0.686(4) 0.973(3) -0.153(3) 0.065 Uiso 1 1 d . . . . .
C35 C 0.4594(4) 0.8336(3) -0.1252(3) 0.0467(8) Uani 1 1 d . . . . .
H35 H 0.417(4) 0.797(3) -0.142(3) 0.056 Uiso 1 1 d . . . . .
C41 C 0.7513(4) 0.7162(3) -0.1036(3) 0.0579(10) Uani 1 1 d . . . . .
H41 H 0.822(4) 0.749(3) -0.160(4) 0.068 Uiso 1 1 d . . . . .
C13 C 0.0471(5) 1.0043(4) 0.1435(4) 0.0708(13) Uani 1 1 d . . . . .
H13 H 0.006(5) 1.050(4) 0.156(4) 0.085 Uiso 1 1 d . . . . .
C17 C 0.2134(4) 0.6020(3) 0.0514(3) 0.0491(8) Uani 1 1 d . . . . .
H17 H 0.259(4) 0.563(3) 0.092(3) 0.059 Uiso 1 1 d . . . . .
C5 C 0.1199(4) 0.4977(4) 0.5767(3) 0.0564(10) Uani 1 1 d . . . . .
H5 H 0.081(4) 0.435(4) 0.622(4) 0.068 Uiso 1 1 d . . . . .
C11 C 0.1015(3) 0.8351(3) 0.2130(3) 0.0491(8) Uani 1 1 d . . . . .
H11 H 0.094(4) 0.770(3) 0.269(3) 0.059 Uiso 1 1 d . . . . .
C7 C 0.1691(3) 0.4515(3) 0.4283(3) 0.0443(7) Uani 1 1 d . . . . .
C23 C 0.5415(4) 0.7954(3) 0.2341(3) 0.0478(8) Uani 1 1 d . . . . .
H23 H 0.466(4) 0.810(3) 0.230(3) 0.058 Uiso 1 1 d . . . . .
C38 C 0.5142(3) 0.8874(3) -0.0247(3) 0.0422(7) Uani 1 1 d . . . . .
H38 H 0.515(4) 0.896(3) 0.027(3) 0.051 Uiso 1 1 d . . . . .
C24 C 0.6018(5) 0.8608(3) 0.2525(4) 0.0622(11) Uani 1 1 d . . . . .
H24 H 0.566(5) 0.909(4) 0.256(4) 0.074 Uiso 1 1 d . . . . .
C19 C 0.1000(5) 0.6190(4) -0.0546(4) 0.0658(11) Uani 1 1 d . . . . .
H19 H 0.069(4) 0.593(4) -0.092(4) 0.079 Uiso 1 1 d . . . . .
C34 C 0.4184(3) 0.8264(2) -0.0213(2) 0.0366(6) Uani 1 1 d . . . . .
C28 C 0.5333(3) 0.4969(3) 0.2858(3) 0.0440(7) Uani 1 1 d . . . . .
C6 C 0.1660(3) 0.5258(3) 0.4686(3) 0.0439(8) Uani 1 1 d . . . . .
C16 C 0.1965(3) 0.7009(3) 0.0407(3) 0.0401(7) Uani 1 1 d . . . . .
C22 C 0.5934(3) 0.7107(3) 0.2257(3) 0.0413(7) Uani 1 1 d . . . . .
C10 C 0.1873(3) 0.8554(2) 0.1116(3) 0.0378(7) Uani 1 1 d . . . . .
C36 C 0.5768(4) 0.8969(3) -0.1905(3) 0.0536(10) Uani 1 1 d . . . . .
H36 H 0.627(4) 0.909(3) -0.249(4) 0.063 Uiso 1 1 d . . . . .
C39 C 0.6028(3) 0.6510(2) 0.0693(2) 0.0345(6) Uani 1 1 d . . . . .
C18 C 0.1660(4) 0.5619(3) 0.0032(4) 0.0593(10) Uani 1 1 d . . . . .
H18 H 0.182(4) 0.497(4) 0.010(4) 0.072 Uiso 1 1 d . . . . .
C9B C 0.1255(9) 0.2172(7) 0.4170(7) 0.0730(19) Uiso 0.5 1 d D . P A 1
F1B F 0.0478(13) 0.1576(9) 0.4907(12) 0.159(5) Uani 0.5 1 d D . P A 2
F2B F 0.1916(19) 0.1897(7) 0.3568(6) 0.167(6) Uani 0.5 1 d D . P A 2
F3 F 0.0630(11) 0.2122(6) 0.3640(7) 0.125(3) Uani 0.5 1 d D . P A 1
F0AA F 0.2051(13) 0.1533(6) 0.5042(10) 0.156(4) Uani 0.5 1 d D . P A 2
C9A C 0.1661(10) 0.2125(7) 0.4350(7) 0.0730(19) Uiso 0.5 1 d D . P A 2
F2A F 0.2410(11) 0.1856(9) 0.3868(14) 0.159(5) Uani 0.5 1 d D . P A 1
F1A F 0.0467(18) 0.1585(8) 0.5183(6) 0.167(6) Uani 0.5 1 d D . P A 1


_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
Cu1 Fe1 4.0764(7) . ?
Cu1 P2 2.2133(9) . ?
Cu1 P1 2.2677(10) . ?
Cu1 N1 2.110(3) . ?
Cu1 N2 2.026(3) . ?
Fe1 C42 2.051(4) . ?
Fe1 C43 2.041(4) . ?
Fe1 C40 2.044(4) . ?
Fe1 C37 2.052(4) . ?
Fe1 C35 2.043(4) . ?
Fe1 C41 2.050(4) . ?
Fe1 C38 2.034(3) . ?
Fe1 C34 2.043(3) . ?
Fe1 C36 2.053(3) . ?
Fe1 C39 2.051(3) . ?
P2 C34 1.816(3) . ?
P2 C16 1.829(3) . ?
P2 C10 1.823(3) . ?
P1 C28 1.822(3) . ?
P1 C22 1.826(3) . ?
P1 C39 1.792(3) . ?
N1 C1 1.335(5) . ?
N1 C6 1.344(5) . ?
N2 N3 1.349(4) . ?
N2 C7 1.333(4) . ?
N3 C8 1.330(5) . ?
N4 C8 1.338(5) . ?
N4 C7 1.335(5) . ?
C8 C7 2.039(6) . ?
C8 C9B 1.541(10) . ?
C8 C9A 1.476(10) . ?
C20 H20 0.86(5) . ?
C20 C21 1.382(6) . ?
C20 C19 1.370(7) . ?
C33 H33 1.03(5) . ?
C33 C32 1.377(6) . ?
C33 C28 1.386(5) . ?
C32 H32 0.94(6) . ?
C32 C31 1.350(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C13 1.361(7) . ?
C29 H29 0.87(5) . ?
C29 C30 1.377(7) . ?
C29 C28 1.367(6) . ?
C2 H2 0.80(5) . ?
C2 C3 1.385(7) . ?
C2 C1 1.374(6) . ?
C21 H21 0.94(5) . ?
C21 C16 1.380(5) . ?
C27 H27 0.98(5) . ?
C27 C26 1.381(6) . ?
C27 C22 1.386(5) . ?
C26 H26 0.82(6) . ?
C26 C25 1.375(8) . ?
C30 H30 0.83(7) . ?
C30 C31 1.354(9) . ?
C12 H12 0.87(5) . ?
C12 C13 1.362(7) . ?
C12 C11 1.379(6) . ?
C3 C4 1.507(6) . ?
C3 C5 1.359(6) . ?
C1 H1 0.95(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C42 H42 0.94(5) . ?
C42 C43 1.418(5) . ?
C42 C41 1.401(7) . ?
C25 H25 0.93(6) . ?
C25 C24 1.354(7) . ?
C43 H43 1.03(4) . ?
C43 C39 1.450(5) . ?
C40 H40 0.97(4) . ?
C40 C41 1.408(6) . ?
C40 C39 1.424(5) . ?
C31 H31 0.80(6) . ?
C15 H15 0.97(4) . ?
C15 C10 1.384(5) . ?
C37 H37 0.92(4) . ?
C37 C38 1.415(5) . ?
C37 C36 1.430(6) . ?
C35 H35 0.90(4) . ?
C35 C34 1.427(5) . ?
C35 C36 1.398(5) . ?
C41 H41 0.88(5) . ?
C13 H13 0.86(5) . ?
C17 H17 0.95(4) . ?
C17 C16 1.388(5) . ?
C17 C18 1.377(5) . ?
C5 H5 0.87(4) . ?
C5 C6 1.387(5) . ?
C11 H11 0.93(4) . ?
C11 C10 1.386(5) . ?
C7 C6 1.455(5) . ?
C23 H23 0.91(4) . ?
C23 C24 1.384(6) . ?
C23 C22 1.385(5) . ?
C38 H38 0.85(4) . ?
C38 C34 1.423(5) . ?
C24 H24 0.81(5) . ?
C19 H19 0.98(5) . ?
C19 C18 1.369(6) . ?
C36 H36 0.80(4) . ?
C18 H18 0.93(5) . ?
C9B F3 1.301(10) . ?
C9B F2A 1.377(11) . ?
C9B F1A 1.330(10) . ?
F1B C9A 1.359(12) . ?
F2B C9A 1.303(10) . ?
F0AA C9A 1.260(10) . ?

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
P2 Cu1 Fe1 57.21(2) . . ?
P2 Cu1 P1 111.72(3) . . ?
P1 Cu1 Fe1 55.59(2) . . ?
N1 Cu1 Fe1 148.56(8) . . ?
N1 Cu1 P2 124.53(9) . . ?
N1 Cu1 P1 106.78(8) . . ?
N2 Cu1 Fe1 126.90(8) . . ?
N2 Cu1 P2 124.39(9) . . ?
N2 Cu1 P1 104.33(9) . . ?
N2 Cu1 N1 80.25(11) . . ?
C42 Fe1 Cu1 106.74(12) . . ?
C42 Fe1 C37 140.20(17) . . ?
C42 Fe1 C36 111.73(16) . . ?
C43 Fe1 Cu1 66.30(10) . . ?
C43 Fe1 C42 40.53(15) . . ?
C43 Fe1 C40 68.66(16) . . ?
C43 Fe1 C37 178.78(16) . . ?
C43 Fe1 C35 112.88(16) . . ?
C43 Fe1 C41 67.99(17) . . ?
C43 Fe1 C34 111.39(14) . . ?
C43 Fe1 C36 140.44(16) . . ?
C43 Fe1 C39 41.50(13) . . ?
C40 Fe1 Cu1 93.46(10) . . ?
C40 Fe1 C42 67.75(17) . . ?
C40 Fe1 C37 110.52(17) . . ?
C40 Fe1 C41 40.22(16) . . ?
C40 Fe1 C36 136.67(16) . . ?
C40 Fe1 C39 40.69(13) . . ?
C37 Fe1 Cu1 113.02(11) . . ?
C37 Fe1 C36 40.76(17) . . ?
C35 Fe1 Cu1 90.47(10) . . ?
C35 Fe1 C42 110.85(17) . . ?
C35 Fe1 C40 176.06(14) . . ?
C35 Fe1 C37 68.00(16) . . ?
C35 Fe1 C41 136.44(16) . . ?
C35 Fe1 C36 39.92(15) . . ?
C35 Fe1 C39 142.77(14) . . ?
C41 Fe1 Cu1 124.40(11) . . ?
C41 Fe1 C42 39.93(18) . . ?
C41 Fe1 C37 112.02(17) . . ?
C41 Fe1 C36 110.18(15) . . ?
C41 Fe1 C39 68.21(14) . . ?
C38 Fe1 Cu1 72.49(10) . . ?
C38 Fe1 C42 178.68(17) . . ?
C38 Fe1 C43 138.76(14) . . ?
C38 Fe1 C40 113.27(15) . . ?
C38 Fe1 C37 40.54(15) . . ?
C38 Fe1 C35 68.19(15) . . ?
C38 Fe1 C41 141.38(17) . . ?
C38 Fe1 C34 40.87(13) . . ?
C38 Fe1 C36 68.19(15) . . ?
C38 Fe1 C39 111.52(13) . . ?
C34 Fe1 Cu1 56.87(8) . . ?
C34 Fe1 C42 137.82(17) . . ?
C34 Fe1 C40 142.53(14) . . ?
C34 Fe1 C37 68.67(14) . . ?
C34 Fe1 C35 40.87(13) . . ?
C34 Fe1 C41 177.08(16) . . ?
C34 Fe1 C36 68.35(14) . . ?
C34 Fe1 C39 113.37(12) . . ?
C36 Fe1 Cu1 125.14(11) . . ?
C39 Fe1 Cu1 56.73(8) . . ?
C39 Fe1 C42 68.63(14) . . ?
C39 Fe1 C37 137.30(15) . . ?
C39 Fe1 C36 177.23(15) . . ?
C34 P2 Cu1 115.74(10) . . ?
C34 P2 C16 100.68(15) . . ?
C34 P2 C10 102.42(14) . . ?
C16 P2 Cu1 114.95(11) . . ?
C10 P2 Cu1 116.88(11) . . ?
C10 P2 C16 104.03(15) . . ?
C28 P1 Cu1 112.38(11) . . ?
C28 P1 C22 102.99(16) . . ?
C22 P1 Cu1 118.09(11) . . ?
C39 P1 Cu1 113.92(10) . . ?
C39 P1 C28 104.18(15) . . ?
C39 P1 C22 103.75(15) . . ?
C1 N1 Cu1 130.6(3) . . ?
C1 N1 C6 116.9(3) . . ?
C6 N1 Cu1 112.1(2) . . ?
N3 N2 Cu1 139.0(2) . . ?
C7 N2 Cu1 112.8(2) . . ?
C7 N2 N3 106.8(3) . . ?
C8 N3 N2 103.3(3) . . ?
C7 N4 C8 99.4(3) . . ?
N3 C8 N4 116.5(4) . . ?
N3 C8 C7 76.2(3) . . ?
N3 C8 C9B 115.5(5) . . ?
N3 C8 C9A 124.0(5) . . ?
N4 C8 C7 40.2(2) . . ?
N4 C8 C9B 127.4(5) . . ?
N4 C8 C9A 117.3(5) . . ?
C9B C8 C7 165.7(5) . . ?
C9A C8 C7 154.7(5) . . ?
C21 C20 H20 121(4) . . ?
C19 C20 H20 118(4) . . ?
C19 C20 C21 120.3(4) . . ?
C32 C33 H33 124(3) . . ?
C32 C33 C28 120.5(5) . . ?
C28 C33 H33 116(3) . . ?
C33 C32 H32 120(4) . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 120(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(4) . . ?
C30 C29 H29 124(4) . . ?
C28 C29 H29 116(4) . . ?
C28 C29 C30 120.2(5) . . ?
C3 C2 H2 118(4) . . ?
C1 C2 H2 121(4) . . ?
C1 C2 C3 120.5(4) . . ?
C20 C21 H21 122(3) . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 117(3) . . ?
C26 C27 H27 120(3) . . ?
C26 C27 C22 120.5(4) . . ?
C22 C27 H27 120(3) . . ?
C27 C26 H26 119(4) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 121(4) . . ?
C29 C30 H30 120(5) . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30 118(5) . . ?
C13 C12 H12 125(3) . . ?
C13 C12 C11 120.3(4) . . ?
C11 C12 H12 114(3) . . ?
C2 C3 C4 120.4(5) . . ?
C5 C3 C2 116.4(4) . . ?
C5 C3 C4 123.2(5) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 113(3) . . ?
C2 C1 H1 124(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Fe1 C42 H42 123(3) . . ?
C43 C42 Fe1 69.3(2) . . ?
C43 C42 H42 123(3) . . ?
C41 C42 Fe1 70.0(2) . . ?
C41 C42 H42 128(3) . . ?
C41 C42 C43 108.5(4) . . ?
C26 C25 H25 118(3) . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 122(3) . . ?
Fe1 C43 H43 128(2) . . ?
C42 C43 Fe1 70.1(2) . . ?
C42 C43 H43 123(2) . . ?
C42 C43 C39 107.5(3) . . ?
C39 C43 Fe1 69.61(18) . . ?
C39 C43 H43 129(2) . . ?
Fe1 C40 H40 126(2) . . ?
C41 C40 Fe1 70.1(2) . . ?
C41 C40 H40 130(2) . . ?
C41 C40 C39 108.6(4) . . ?
C39 C40 Fe1 69.89(19) . . ?
C39 C40 H40 121(2) . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 116(5) . . ?
C30 C31 H31 124(5) . . ?
C14 C15 H15 122(2) . . ?
C14 C15 C10 120.5(4) . . ?
C10 C15 H15 118(2) . . ?
Fe1 C37 H37 126(3) . . ?
C38 C37 Fe1 69.0(2) . . ?
C38 C37 H37 128(3) . . ?
C38 C37 C36 107.3(3) . . ?
C36 C37 Fe1 69.7(2) . . ?
C36 C37 H37 125(3) . . ?
Fe1 C35 H35 122(3) . . ?
C34 C35 Fe1 69.56(18) . . ?
C34 C35 H35 123(3) . . ?
C36 C35 Fe1 70.4(2) . . ?
C36 C35 H35 127(3) . . ?
C36 C35 C34 109.1(3) . . ?
Fe1 C41 H41 128(3) . . ?
C42 C41 Fe1 70.1(2) . . ?
C42 C41 C40 108.8(4) . . ?
C42 C41 H41 128(3) . . ?
C40 C41 Fe1 69.7(2) . . ?
C40 C41 H41 123(3) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 122(4) . . ?
C12 C13 H13 118(4) . . ?
C16 C17 H17 119(2) . . ?
C18 C17 H17 120(3) . . ?
C18 C17 C16 120.7(4) . . ?
C3 C5 H5 121(3) . . ?
C3 C5 C6 121.0(4) . . ?
C6 C5 H5 118(3) . . ?
C12 C11 H11 122(3) . . ?
C12 C11 C10 120.2(4) . . ?
C10 C11 H11 118(3) . . ?
N2 C7 N4 114.1(3) . . ?
N2 C7 C8 73.7(2) . . ?
N2 C7 C6 119.1(3) . . ?
N4 C7 C8 40.3(2) . . ?
N4 C7 C6 126.8(3) . . ?
C6 C7 C8 167.0(3) . . ?
C24 C23 H23 117(3) . . ?
C24 C23 C22 120.4(4) . . ?
C22 C23 H23 122(3) . . ?
Fe1 C38 H38 125(3) . . ?
C37 C38 Fe1 70.4(2) . . ?
C37 C38 H38 124(3) . . ?
C37 C38 C34 108.9(3) . . ?
C34 C38 Fe1 69.92(19) . . ?
C34 C38 H38 127(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 125(4) . . ?
C23 C24 H24 114(4) . . ?
C20 C19 H19 119(3) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 121(3) . . ?
P2 C34 Fe1 125.14(16) . . ?
C35 C34 Fe1 69.57(19) . . ?
C35 C34 P2 128.5(3) . . ?
C38 C34 Fe1 69.21(19) . . ?
C38 C34 P2 124.9(2) . . ?
C38 C34 C35 106.6(3) . . ?
C33 C28 P1 118.0(3) . . ?
C29 C28 P1 123.5(3) . . ?
C29 C28 C33 118.3(4) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 114.7(3) . . ?
C5 C6 C7 123.1(4) . . ?
C21 C16 P2 123.5(3) . . ?
C21 C16 C17 118.6(3) . . ?
C17 C16 P2 117.8(3) . . ?
C27 C22 P1 123.1(3) . . ?
C23 C22 P1 118.5(3) . . ?
C23 C22 C27 118.4(3) . . ?
C15 C10 P2 123.1(3) . . ?
C15 C10 C11 118.6(3) . . ?
C11 C10 P2 118.4(3) . . ?
Fe1 C36 H36 119(3) . . ?
C37 C36 Fe1 69.6(2) . . ?
C37 C36 H36 119(3) . . ?
C35 C36 Fe1 69.7(2) . . ?
C35 C36 C37 108.1(3) . . ?
C35 C36 H36 132(3) . . ?
P1 C39 Fe1 121.98(15) . . ?
C43 C39 Fe1 68.89(18) . . ?
C43 C39 P1 122.7(2) . . ?
C40 C39 Fe1 69.42(18) . . ?
C40 C39 P1 130.4(3) . . ?
C40 C39 C43 106.6(3) . . ?
C17 C18 H18 118(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 122(3) . . ?
F3 C9B C8 119.2(8) . . ?
F3 C9B F2A 111.8(10) . . ?
F3 C9B F1A 102.8(11) . . ?
F2A C9B C8 102.0(7) . . ?
F1A C9B C8 106.6(7) . . ?
F1A C9B F2A 114.9(13) . . ?
F1B C9A C8 110.2(8) . . ?
F2B C9A C8 115.8(8) . . ?
F2B C9A F1B 94.2(10) . . ?
F0AA C9A C8 122.8(8) . . ?
F0AA C9A F1B 93.8(12) . . ?
F0AA C9A F2B 113.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C34 Fe1 29.9(2) . . . . ?
Cu1 P2 C34 C35 120.7(3) . . . . ?
Cu1 P2 C34 C38 -57.9(3) . . . . ?
Cu1 P2 C16 C21 152.5(3) . . . . ?
Cu1 P2 C16 C17 -30.5(3) . . . . ?
Cu1 P2 C10 C15 154.5(3) . . . . ?
Cu1 P2 C10 C11 -25.4(3) . . . . ?
Cu1 P1 C28 C33 -67.4(3) . . . . ?
Cu1 P1 C28 C29 106.8(4) . . . . ?
Cu1 P1 C22 C27 161.6(3) . . . . ?
Cu1 P1 C22 C23 -17.0(3) . . . . ?
Cu1 P1 C39 Fe1 44.7(2) . . . . ?
Cu1 P1 C39 C43 -39.4(3) . . . . ?
Cu1 P1 C39 C40 133.9(3) . . . . ?
Cu1 N1 C1 C2 -169.3(3) . . . . ?
Cu1 N1 C6 C5 171.1(3) . . . . ?
Cu1 N1 C6 C7 -6.5(4) . . . . ?
Cu1 N2 N3 C8 164.8(3) . . . . ?
Cu1 N2 C7 N4 -168.9(3) . . . . ?
Cu1 N2 C7 C8 -169.2(2) . . . . ?
Cu1 N2 C7 C6 8.8(4) . . . . ?
Fe1 C42 C43 C39 -59.8(2) . . . . ?
Fe1 C42 C41 C40 59.1(3) . . . . ?
Fe1 C43 C39 P1 115.3(2) . . . . ?
Fe1 C43 C39 C40 -59.5(2) . . . . ?
Fe1 C40 C41 C42 -59.4(3) . . . . ?
Fe1 C40 C39 P1 -115.0(3) . . . . ?
Fe1 C40 C39 C43 59.1(2) . . . . ?
Fe1 C37 C38 C34 -59.5(2) . . . . ?
Fe1 C37 C36 C35 59.2(3) . . . . ?
Fe1 C35 C34 P2 -119.2(3) . . . . ?
Fe1 C35 C34 C38 59.6(2) . . . . ?
Fe1 C35 C36 C37 -59.1(3) . . . . ?
Fe1 C38 C34 P2 119.1(2) . . . . ?
Fe1 C38 C34 C35 -59.8(2) . . . . ?
N2 N3 C8 N4 -0.9(6) . . . . ?
N2 N3 C8 C7 -0.3(3) . . . . ?
N2 N3 C8 C9B 171.1(5) . . . . ?
N2 N3 C8 C9A -163.6(6) . . . . ?
N2 C7 C6 N1 -1.3(5) . . . . ?
N2 C7 C6 C5 -178.9(3) . . . . ?
N3 N2 C7 N4 -0.1(4) . . . . ?
N3 N2 C7 C8 -0.3(3) . . . . ?
N3 N2 C7 C6 177.6(3) . . . . ?
N3 C8 C9B F3 -47.9(10) . . . . ?
N3 C8 C9B F2A 75.7(10) . . . . ?
N3 C8 C9B F1A -163.5(12) . . . . ?
N3 C8 C9A F1B -124.4(10) . . . . ?
N3 C8 C9A F2B -19.0(15) . . . . ?
N3 C8 C9A F0AA 126.9(11) . . . . ?
N4 C8 C9B F3 123.0(9) . . . . ?
N4 C8 C9B F2A -113.4(11) . . . . ?
N4 C8 C9B F1A 7.4(15) . . . . ?
N4 C8 C9A F1B 73.1(11) . . . . ?
N4 C8 C9A F2B 178.5(12) . . . . ?
N4 C8 C9A F0AA -35.6(14) . . . . ?
N4 C7 C6 N1 176.1(3) . . . . ?
N4 C7 C6 C5 -1.5(6) . . . . ?
C8 N4 C7 N2 -0.4(5) . . . . ?
C8 N4 C7 C6 -177.9(4) . . . . ?
C8 C7 C6 N1 170.0(12) . . . . ?
C8 C7 C6 C5 -7.6(15) . . . . ?
C20 C21 C16 P2 175.0(4) . . . . ?
C20 C21 C16 C17 -1.9(7) . . . . ?
C20 C19 C18 C17 -2.1(7) . . . . ?
C33 C32 C31 C30 0.2(11) . . . . ?
C32 C33 C28 P1 174.9(4) . . . . ?
C32 C33 C28 C29 0.4(7) . . . . ?
C14 C15 C10 P2 178.5(3) . . . . ?
C14 C15 C10 C11 -1.6(6) . . . . ?
C29 C30 C31 C32 0.2(12) . . . . ?
C2 C3 C5 C6 0.8(6) . . . . ?
C21 C20 C19 C18 3.1(8) . . . . ?
C27 C26 C25 C24 0.3(9) . . . . ?
C26 C27 C22 P1 -178.5(4) . . . . ?
C26 C27 C22 C23 0.1(7) . . . . ?
C26 C25 C24 C23 0.0(8) . . . . ?
C30 C29 C28 P1 -174.1(5) . . . . ?
C30 C29 C28 C33 0.1(9) . . . . ?
C12 C11 C10 P2 -179.7(3) . . . . ?
C12 C11 C10 C15 0.4(5) . . . . ?
C3 C2 C1 N1 -0.9(7) . . . . ?
C3 C5 C6 N1 0.4(6) . . . . ?
C3 C5 C6 C7 177.9(4) . . . . ?
C1 N1 C6 C5 -1.9(5) . . . . ?
C1 N1 C6 C7 -179.5(3) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C1 C2 C3 C5 -0.6(7) . . . . ?
C4 C3 C5 C6 -179.9(4) . . . . ?
C42 C43 C39 Fe1 60.2(2) . . . . ?
C42 C43 C39 P1 175.4(2) . . . . ?
C42 C43 C39 C40 0.7(4) . . . . ?
C43 C42 C41 Fe1 -58.8(3) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C15 C14 C13 C12 0.0(7) . . . . ?
C37 C38 C34 Fe1 59.9(2) . . . . ?
C37 C38 C34 P2 178.9(2) . . . . ?
C37 C38 C34 C35 0.1(4) . . . . ?
C41 C42 C43 Fe1 59.2(3) . . . . ?
C41 C42 C43 C39 -0.6(4) . . . . ?
C41 C40 C39 Fe1 -59.6(3) . . . . ?
C41 C40 C39 P1 -174.7(3) . . . . ?
C41 C40 C39 C43 -0.5(4) . . . . ?
C13 C14 C15 C10 1.4(6) . . . . ?
C13 C12 C11 C10 0.9(7) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C7 N2 N3 C8 0.5(4) . . . . ?
C7 N4 C8 N3 0.8(6) . . . . ?
C7 N4 C8 C9B -170.0(6) . . . . ?
C7 N4 C8 C9A 164.7(6) . . . . ?
C7 C8 C9B F3 96(2) . . . . ?
C7 C8 C9B F2A -140(2) . . . . ?
C7 C8 C9B F1A -20(3) . . . . ?
C7 C8 C9A F1B 96.6(15) . . . . ?
C7 C8 C9A F2B -158.0(13) . . . . ?
C7 C8 C9A F0AA -12(2) . . . . ?
C38 C37 C36 Fe1 -59.0(2) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
C24 C23 C22 P1 178.8(3) . . . . ?
C24 C23 C22 C27 0.2(6) . . . . ?
C19 C20 C21 C16 -1.1(8) . . . . ?
C34 P2 C16 C21 -82.4(4) . . . . ?
C34 P2 C16 C17 94.6(3) . . . . ?
C34 P2 C10 C15 26.9(3) . . . . ?
C34 P2 C10 C11 -153.0(3) . . . . ?
C34 C35 C36 Fe1 59.0(2) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C28 P1 C22 C27 37.1(4) . . . . ?
C28 P1 C22 C23 -141.5(3) . . . . ?
C28 P1 C39 Fe1 167.46(18) . . . . ?
C28 P1 C39 C43 83.4(3) . . . . ?
C28 P1 C39 C40 -103.3(3) . . . . ?
C28 C33 C32 C31 -0.5(9) . . . . ?
C28 C29 C30 C31 -0.4(12) . . . . ?
C6 N1 C1 C2 2.1(6) . . . . ?
C16 P2 C34 Fe1 -94.7(2) . . . . ?
C16 P2 C34 C35 -3.9(3) . . . . ?
C16 P2 C34 C38 177.5(3) . . . . ?
C16 P2 C10 C15 -77.6(3) . . . . ?
C16 P2 C10 C11 102.5(3) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C22 P1 C28 C33 60.7(4) . . . . ?
C22 P1 C28 C29 -125.0(4) . . . . ?
C22 P1 C39 Fe1 -85.1(2) . . . . ?
C22 P1 C39 C43 -169.1(3) . . . . ?
C22 P1 C39 C40 4.2(3) . . . . ?
C22 C27 C26 C25 -0.3(8) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C10 P2 C34 Fe1 158.19(19) . . . . ?
C10 P2 C34 C35 -111.0(3) . . . . ?
C10 P2 C34 C38 70.4(3) . . . . ?
C10 P2 C16 C21 23.5(4) . . . . ?
C10 P2 C16 C17 -159.6(3) . . . . ?
C36 C37 C38 Fe1 59.4(3) . . . . ?
C36 C37 C38 C34 -0.1(4) . . . . ?
C36 C35 C34 Fe1 -59.5(3) . . . . ?
C36 C35 C34 P2 -178.8(3) . . . . ?
C36 C35 C34 C38 0.0(4) . . . . ?
C39 P1 C28 C33 168.8(3) . . . . ?
C39 P1 C28 C29 -17.0(4) . . . . ?
C39 P1 C22 C27 -71.3(4) . . . . ?
C39 P1 C22 C23 110.1(3) . . . . ?
C39 C40 C41 Fe1 59.5(2) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C18 C17 C16 P2 -174.2(3) . . . . ?
C18 C17 C16 C21 2.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1870661'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H35 Cu F3 Fe N4 P2, Cl O4'
_chemical_formula_sum            'C43 H35 Cl Cu F3 Fe N4 O4 P2'
_chemical_formula_weight         945.53
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7414(7)
_cell_length_b                   18.5376(9)
_cell_length_c                   17.2280(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.1780(10)
_cell_angle_gamma                90
_cell_volume                     4066.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      27.182
_cell_measurement_theta_min      2.989
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      194.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6181
_reflns_number_total             7577
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.073
_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)+(0.0473P)²+9.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O1'
 1.44 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C9B) = Uanis(C9A)
4. Others
 Fixed Sof: O1(0.6) O1'(0.4) C9A(0.4) F1A(0.4) F2A(0.4) F3A(0.4) C9B(0.6)
 F1B(0.6) F2B(0.6) F3B(0.6)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.37586(4) 0.23664(3) 0.57063(3) 0.03037(14) Uani 1 1 d . . . . .
Cu1 Cu 0.24289(3) 0.15395(2) 0.75933(2) 0.02654(12) Uani 1 1 d . . . . .
P1 P 0.41207(7) 0.19037(5) 0.76052(5) 0.02606(19) Uani 1 1 d . . . . .
P2 P 0.16204(7) 0.15654(5) 0.63934(5) 0.0273(2) Uani 1 1 d . . . . .
N1 N 0.1247(2) 0.20810(15) 0.82555(16) 0.0291(6) Uani 1 1 d . . . . .
N4 N 0.2088(2) 0.07462(16) 0.84028(16) 0.0297(6) Uani 1 1 d . . . . .
N3 N 0.2015(3) -0.00518(17) 0.93913(18) 0.0399(7) Uani 1 1 d . . . . .
N2 N 0.1361(2) 0.05093(17) 0.94966(17) 0.0359(7) Uani 1 1 d . . . . .
H2 H 0.0962 0.0560 0.9899 0.043 Uiso 1 1 calc R . . . .
C1 C 0.0731(3) 0.2690(2) 0.8082(2) 0.0354(8) Uani 1 1 d . . . . .
H1 H 0.1025 0.3014 0.7723 0.043 Uiso 1 1 calc R . . . .
C2 C -0.0218(3) 0.2872(2) 0.8405(2) 0.0407(9) Uani 1 1 d . . . . .
H2A H -0.0558 0.3312 0.8264 0.049 Uiso 1 1 calc R . . . .
C3 C -0.0666(3) 0.2410(2) 0.8930(2) 0.0423(9) Uani 1 1 d . . . . .
C4 C -0.1726(4) 0.2568(3) 0.9243(3) 0.0681(15) Uani 1 1 d . . . . .
H4A H -0.1985 0.3029 0.9034 0.102 Uiso 1 1 calc R . . . .
H4B H -0.2216 0.2182 0.9087 0.102 Uiso 1 1 calc R . . . .
H4C H -0.1668 0.2594 0.9811 0.102 Uiso 1 1 calc R . . . .
C5 C -0.0120(3) 0.1790(2) 0.9132(2) 0.0357(8) Uani 1 1 d . . . . .
H5 H -0.0385 0.1468 0.9506 0.043 Uiso 1 1 calc R . . . .
C6 C 0.0815(3) 0.16434(19) 0.87849(19) 0.0293(7) Uani 1 1 d . . . . .
C7 C 0.1400(3) 0.09743(19) 0.89119(19) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.2425(3) 0.0118(2) 0.8727(2) 0.0364(8) Uani 1 1 d . . . . .
C10 C 0.5136(3) 0.1346(2) 0.8088(2) 0.0319(8) Uani 1 1 d . . . . .
C11 C 0.5173(4) 0.1292(4) 0.8882(3) 0.0795(19) Uani 1 1 d . . . . .
H11 H 0.4681 0.1552 0.9173 0.095 Uiso 1 1 calc R . . . .
C12 C 0.5919(5) 0.0864(4) 0.9265(3) 0.087(2) Uani 1 1 d . . . . .
H12 H 0.5943 0.0844 0.9817 0.104 Uiso 1 1 calc R . . . .
C13 C 0.6612(4) 0.0474(3) 0.8866(3) 0.0541(12) Uani 1 1 d . . . . .
H13 H 0.7119 0.0179 0.9132 0.065 Uiso 1 1 calc R . . . .
C14 C 0.6574(3) 0.0512(3) 0.8073(3) 0.0529(11) Uani 1 1 d . . . . .
H14 H 0.7053 0.0235 0.7786 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5849(3) 0.0946(2) 0.7685(2) 0.0427(9) Uani 1 1 d . . . . .
H15 H 0.5840 0.0970 0.7134 0.051 Uiso 1 1 calc R . . . .
C16 C 0.4398(3) 0.28027(19) 0.79984(18) 0.0296(7) Uani 1 1 d . . . . .
C17 C 0.5411(3) 0.3051(2) 0.8130(2) 0.0405(9) Uani 1 1 d . . . . .
H17 H 0.5988 0.2737 0.8057 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5588(4) 0.3754(2) 0.8366(2) 0.0489(11) Uani 1 1 d . . . . .
H18 H 0.6286 0.3922 0.8455 0.059 Uiso 1 1 calc R . . . .
C19 C 0.4758(4) 0.4211(2) 0.8474(2) 0.0551(12) Uani 1 1 d . . . . .
H19 H 0.4885 0.4696 0.8627 0.066 Uiso 1 1 calc R . . . .
C20 C 0.3744(4) 0.3969(2) 0.8362(3) 0.0516(11) Uani 1 1 d . . . . .
H20 H 0.3170 0.4283 0.8446 0.062 Uiso 1 1 calc R . . . .
C21 C 0.3566(3) 0.3262(2) 0.8125(2) 0.0364(8) Uani 1 1 d . . . . .
H21 H 0.2866 0.3092 0.8048 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1577(3) 0.0801(2) 0.5723(2) 0.0375(8) Uani 1 1 d . . . . .
C23 C 0.2184(4) 0.0204(2) 0.5871(3) 0.0545(12) Uani 1 1 d . . . . .
H23 H 0.2562 0.0161 0.6354 0.065 Uiso 1 1 calc R . . . .
C24 C 0.2252(5) -0.0339(3) 0.5321(3) 0.0756(17) Uani 1 1 d . . . . .
H24 H 0.2689 -0.0745 0.5424 0.091 Uiso 1 1 calc R . . . .
C25 C 0.1691(4) -0.0290(3) 0.4628(3) 0.0715(15) Uani 1 1 d . . . . .
H25 H 0.1742 -0.0661 0.4251 0.086 Uiso 1 1 calc R . . . .
C26 C 0.1061(4) 0.0290(3) 0.4480(3) 0.0603(13) Uani 1 1 d . . . . .
H26 H 0.0662 0.0318 0.4004 0.072 Uiso 1 1 calc R . . . .
C27 C 0.0999(3) 0.0839(2) 0.5020(2) 0.0460(10) Uani 1 1 d . . . . .
H27 H 0.0560 0.1243 0.4913 0.055 Uiso 1 1 calc R . . . .
C28 C 0.0240(3) 0.1825(2) 0.6462(2) 0.0339(8) Uani 1 1 d . . . . .
C29 C -0.0383(3) 0.1396(2) 0.6914(2) 0.0406(9) Uani 1 1 d . . . . .
H29 H -0.0104 0.0964 0.7137 0.049 Uiso 1 1 calc R . . . .
C30 C -0.1405(3) 0.1592(3) 0.7043(3) 0.0553(12) Uani 1 1 d . . . . .
H30 H -0.1838 0.1290 0.7341 0.066 Uiso 1 1 calc R . . . .
C31 C -0.1799(4) 0.2231(4) 0.6735(3) 0.0676(15) Uani 1 1 d . . . . .
H31 H -0.2504 0.2367 0.6823 0.081 Uiso 1 1 calc R . . . .
C32 C -0.1178(4) 0.2669(3) 0.6304(3) 0.0628(14) Uani 1 1 d . . . . .
H32 H -0.1449 0.3111 0.6103 0.075 Uiso 1 1 calc R . . . .
C33 C -0.0154(3) 0.2468(3) 0.6162(2) 0.0478(10) Uani 1 1 d . . . . .
H33 H 0.0274 0.2770 0.5861 0.057 Uiso 1 1 calc R . . . .
C34 C 0.4602(3) 0.1971(2) 0.66356(19) 0.0304(8) Uani 1 1 d . . . . .
C35 C 0.5163(3) 0.2549(2) 0.6287(2) 0.0398(9) Uani 1 1 d . . . . .
H35 H 0.5387 0.3009 0.6546 0.048 Uiso 1 1 calc R . . . .
C36 C 0.5342(3) 0.2352(3) 0.5510(2) 0.0522(12) Uani 1 1 d . . . . .
H36 H 0.5704 0.2657 0.5122 0.063 Uiso 1 1 calc R . . . .
C37 C 0.4907(3) 0.1669(3) 0.5365(2) 0.0518(12) Uani 1 1 d . . . . .
H37 H 0.4911 0.1401 0.4862 0.062 Uiso 1 1 calc R . . . .
C38 C 0.4440(3) 0.1429(2) 0.6056(2) 0.0382(9) Uani 1 1 d . . . . .
H38 H 0.4072 0.0959 0.6125 0.046 Uiso 1 1 calc R . . . .
C39 C 0.2531(3) 0.29403(19) 0.6104(2) 0.0327(8) Uani 1 1 d . . . . .
H39 H 0.2458 0.3117 0.6647 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3000(3) 0.3324(2) 0.5493(3) 0.0453(10) Uani 1 1 d . . . . .
H40 H 0.3322 0.3815 0.5533 0.054 Uiso 1 1 calc R . . . .
C41 C 0.2942(3) 0.2889(2) 0.4822(2) 0.0436(10) Uani 1 1 d . . . . .
H41 H 0.3223 0.3017 0.4306 0.052 Uiso 1 1 calc R . . . .
C42 C 0.2442(3) 0.2236(2) 0.5006(2) 0.0364(8) Uani 1 1 d . . . . .
H42 H 0.2300 0.1824 0.4641 0.044 Uiso 1 1 calc R . . . .
C43 C 0.2177(3) 0.22616(19) 0.58055(18) 0.0284(7) Uani 1 1 d . . . . .
Cl1 Cl -0.05903(8) -0.04558(5) 0.83355(6) 0.0416(2) Uani 1 1 d D . . . .
O1 O 0.0357(4) -0.0524(6) 0.7974(4) 0.054(2) Uani 0.6 1 d . . P A 1
O1' O 0.0178(11) -0.0494(10) 0.7761(7) 0.128(8) Uani 0.4 1 d D . P A 2
O2 O -0.0427(3) -0.08036(19) 0.90815(18) 0.0626(9) Uani 1 1 d . . . . .
O3 O -0.0808(3) 0.02809(17) 0.8454(2) 0.0698(10) Uani 1 1 d . . . . .
O4 O -0.1445(3) -0.07836(17) 0.7918(2) 0.0633(9) Uani 1 1 d . . . . .
C9A C 0.332(3) -0.038(3) 0.843(2) 0.041(3) Uani 0.4 1 d . . P B 1
F1A F 0.3448(16) -0.0906(8) 0.8758(6) 0.111(6) Uani 0.4 1 d . . P B 1
F2A F 0.2550(9) -0.0773(7) 0.7767(6) 0.078(4) Uani 0.4 1 d . . P B 1
F3A F 0.3803(12) -0.0095(7) 0.7934(11) 0.114(8) Uani 0.4 1 d . . P B 1
C9B C 0.3083(17) -0.0367(17) 0.8287(13) 0.041(3) Uani 0.6 1 d . . P B 2
F1B F 0.4114(5) -0.0403(6) 0.8802(4) 0.103(3) Uani 0.6 1 d . . P B 2
F2B F 0.2874(8) -0.0979(4) 0.8213(9) 0.121(4) Uani 0.6 1 d . . P B 2
F3B F 0.3558(8) -0.0068(5) 0.7728(4) 0.064(3) Uani 0.6 1 d . . P B 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
Fe1 Cu1 4.0259(6) . ?
Fe1 C34 2.031(3) . ?
Fe1 C35 2.045(4) . ?
Fe1 C36 2.059(4) . ?
Fe1 C37 2.055(4) . ?
Fe1 C38 2.023(4) . ?
Fe1 C39 2.032(3) . ?
Fe1 C40 2.048(4) . ?
Fe1 C41 2.053(4) . ?
Fe1 C42 2.043(4) . ?
Fe1 C43 2.038(3) . ?
Cu1 P1 2.2582(10) . ?
Cu1 P2 2.2748(9) . ?
Cu1 N1 2.169(3) . ?
Cu1 N4 2.084(3) . ?
P1 C10 1.831(3) . ?
P1 C16 1.828(4) . ?
P1 C34 1.805(3) . ?
P2 C22 1.828(4) . ?
P2 C28 1.832(4) . ?
P2 C43 1.803(4) . ?
N1 C1 1.335(5) . ?
N1 C6 1.353(4) . ?
N4 C7 1.332(4) . ?
N4 C8 1.355(5) . ?
N3 N2 1.349(4) . ?
N3 C8 1.314(5) . ?
N2 H2 0.8800 . ?
N2 C7 1.328(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.384(6) . ?
C3 C4 1.501(6) . ?
C3 C5 1.382(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 C7 1.459(5) . ?
C8 C9A 1.56(4) . ?
C8 C9B 1.46(3) . ?
C10 C11 1.370(5) . ?
C10 C15 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.349(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 C21 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(6) . ?
C22 C27 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 C33 1.386(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.432(5) . ?
C34 C38 1.426(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.414(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.401(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.421(6) . ?
C38 H38 1.0000 . ?
C39 H39 1.0000 . ?
C39 C40 1.421(5) . ?
C39 C43 1.426(5) . ?
C40 H40 1.0000 . ?
C40 C41 1.409(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.409(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.432(5) . ?
Cl1 O1 1.385(5) . ?
Cl1 O1' 1.421(8) . ?
Cl1 O2 1.446(3) . ?
Cl1 O3 1.410(3) . ?
Cl1 O4 1.418(3) . ?
C9A F1A 1.14(5) . ?
C9A F2A 1.65(4) . ?
C9A F3A 1.20(5) . ?
C9B F1B 1.558(13) . ?
C9B F2B 1.17(3) . ?
C9B F3B 1.28(3) . ?

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
C34 Fe1 Cu1 56.79(10) . . ?
C34 Fe1 C35 41.14(15) . . ?
C34 Fe1 C36 68.43(15) . . ?
C34 Fe1 C37 68.73(15) . . ?
C34 Fe1 C39 108.31(14) . . ?
C34 Fe1 C40 133.33(17) . . ?
C34 Fe1 C41 173.00(17) . . ?
C34 Fe1 C42 145.17(15) . . ?
C34 Fe1 C43 113.24(13) . . ?
C35 Fe1 Cu1 93.17(10) . . ?
C35 Fe1 C36 40.32(16) . . ?
C35 Fe1 C37 67.94(18) . . ?
C35 Fe1 C40 110.05(18) . . ?
C35 Fe1 C41 133.94(17) . . ?
C36 Fe1 Cu1 124.95(11) . . ?
C37 Fe1 Cu1 108.49(13) . . ?
C37 Fe1 C36 39.82(19) . . ?
C38 Fe1 Cu1 67.79(11) . . ?
C38 Fe1 C34 41.20(15) . . ?
C38 Fe1 C35 68.82(17) . . ?
C38 Fe1 C36 68.00(19) . . ?
C38 Fe1 C37 40.76(17) . . ?
C38 Fe1 C39 132.57(15) . . ?
C38 Fe1 C40 172.72(16) . . ?
C38 Fe1 C41 145.57(17) . . ?
C38 Fe1 C42 114.04(16) . . ?
C38 Fe1 C43 107.93(16) . . ?
C39 Fe1 Cu1 64.81(10) . . ?
C39 Fe1 C35 114.78(16) . . ?
C39 Fe1 C36 146.51(19) . . ?
C39 Fe1 C37 172.45(18) . . ?
C39 Fe1 C40 40.76(15) . . ?
C39 Fe1 C41 68.19(15) . . ?
C39 Fe1 C42 68.65(15) . . ?
C39 Fe1 C43 41.01(14) . . ?
C40 Fe1 Cu1 105.36(12) . . ?
C40 Fe1 C36 116.14(19) . . ?
C40 Fe1 C37 146.14(18) . . ?
C40 Fe1 C41 40.17(17) . . ?
C41 Fe1 Cu1 124.16(11) . . ?
C41 Fe1 C36 110.86(16) . . ?
C41 Fe1 C37 115.51(16) . . ?
C42 Fe1 Cu1 94.05(10) . . ?
C42 Fe1 C35 172.78(15) . . ?
C42 Fe1 C36 133.56(16) . . ?
C42 Fe1 C37 109.52(17) . . ?
C42 Fe1 C40 68.00(17) . . ?
C42 Fe1 C41 40.24(17) . . ?
C43 Fe1 Cu1 56.51(9) . . ?
C43 Fe1 C35 145.53(14) . . ?
C43 Fe1 C36 172.26(18) . . ?
C43 Fe1 C37 132.92(18) . . ?
C43 Fe1 C40 68.67(15) . . ?
C43 Fe1 C41 68.45(14) . . ?
C43 Fe1 C42 41.07(13) . . ?
P1 Cu1 Fe1 57.49(2) . . ?
P1 Cu1 P2 113.64(3) . . ?
P2 Cu1 Fe1 56.50(3) . . ?
N1 Cu1 Fe1 124.77(8) . . ?
N1 Cu1 P1 122.56(8) . . ?
N1 Cu1 P2 99.72(8) . . ?
N4 Cu1 Fe1 156.06(8) . . ?
N4 Cu1 P1 115.34(8) . . ?
N4 Cu1 P2 121.63(8) . . ?
N4 Cu1 N1 78.94(11) . . ?
C10 P1 Cu1 119.52(12) . . ?
C16 P1 Cu1 116.54(12) . . ?
C16 P1 C10 102.91(16) . . ?
C34 P1 Cu1 111.71(11) . . ?
C34 P1 C10 101.59(16) . . ?
C34 P1 C16 102.23(16) . . ?
C22 P2 Cu1 124.03(13) . . ?
C22 P2 C28 103.82(17) . . ?
C28 P2 Cu1 110.47(11) . . ?
C43 P2 Cu1 110.58(11) . . ?
C43 P2 C22 101.71(17) . . ?
C43 P2 C28 104.31(16) . . ?
C1 N1 Cu1 128.3(2) . . ?
C1 N1 C6 116.6(3) . . ?
C6 N1 Cu1 112.7(2) . . ?
C7 N4 Cu1 112.1(2) . . ?
C7 N4 C8 102.0(3) . . ?
C8 N4 Cu1 144.3(2) . . ?
C8 N3 N2 101.6(3) . . ?
N3 N2 H2 124.5 . . ?
C7 N2 N3 110.9(3) . . ?
C7 N2 H2 124.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 120.9(4) . . ?
C5 C3 C2 117.6(4) . . ?
C5 C3 C4 121.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5 120.3 . . ?
C6 C5 C3 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 123.6(3) . . ?
N1 C6 C7 113.1(3) . . ?
C5 C6 C7 123.2(3) . . ?
N4 C7 C6 121.1(3) . . ?
N2 C7 N4 109.8(3) . . ?
N2 C7 C6 129.1(3) . . ?
N4 C8 C9A 126.6(17) . . ?
N4 C8 C9B 119.6(10) . . ?
N3 C8 N4 115.7(3) . . ?
N3 C8 C9A 117.4(16) . . ?
N3 C8 C9B 124.0(11) . . ?
C11 C10 P1 119.5(3) . . ?
C11 C10 C15 117.7(4) . . ?
C15 C10 P1 122.8(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 122.0(3) . . ?
C17 C16 C21 119.1(4) . . ?
C21 C16 P1 118.7(3) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.6(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 120.4(3) . . ?
C23 C22 C27 118.6(4) . . ?
C27 C22 P2 120.8(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 117.2(3) . . ?
C29 C28 C33 119.8(4) . . ?
C33 C28 P2 122.5(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 119.7(4) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
P1 C34 Fe1 124.51(17) . . ?
C35 C34 Fe1 70.0(2) . . ?
C35 C34 P1 129.3(3) . . ?
C38 C34 Fe1 69.13(19) . . ?
C38 C34 P1 123.6(3) . . ?
C38 C34 C35 107.1(3) . . ?
Fe1 C35 H35 126.1 . . ?
C34 C35 Fe1 68.9(2) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 Fe1 70.4(2) . . ?
C36 C35 C34 107.8(4) . . ?
C36 C35 H35 126.1 . . ?
Fe1 C36 H36 125.5 . . ?
C35 C36 Fe1 69.3(2) . . ?
C35 C36 H36 125.5 . . ?
C37 C36 Fe1 69.9(2) . . ?
C37 C36 C35 108.9(4) . . ?
C37 C36 H36 125.5 . . ?
Fe1 C37 H37 126.0 . . ?
C36 C37 Fe1 70.2(2) . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.0(4) . . ?
C38 C37 Fe1 68.4(2) . . ?
C38 C37 H37 126.0 . . ?
Fe1 C38 H38 125.9 . . ?
C34 C38 Fe1 69.7(2) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 Fe1 70.8(2) . . ?
C37 C38 C34 108.2(4) . . ?
C37 C38 H38 125.9 . . ?
Fe1 C39 H39 125.9 . . ?
C40 C39 Fe1 70.2(2) . . ?
C40 C39 H39 125.9 . . ?
C40 C39 C43 108.1(3) . . ?
C43 C39 Fe1 69.73(19) . . ?
C43 C39 H39 125.9 . . ?
Fe1 C40 H40 126.0 . . ?
C39 C40 Fe1 69.0(2) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 Fe1 70.1(2) . . ?
C41 C40 C39 108.1(4) . . ?
C41 C40 H40 126.0 . . ?
Fe1 C41 H41 125.7 . . ?
C40 C41 Fe1 69.7(2) . . ?
C40 C41 H41 125.7 . . ?
C40 C41 C42 108.6(3) . . ?
C42 C41 Fe1 69.5(2) . . ?
C42 C41 H41 125.7 . . ?
Fe1 C42 H42 125.9 . . ?
C41 C42 Fe1 70.3(2) . . ?
C41 C42 H42 125.9 . . ?
C41 C42 C43 108.2(4) . . ?
C43 C42 Fe1 69.27(19) . . ?
C43 C42 H42 125.9 . . ?
P2 C43 Fe1 121.79(16) . . ?
C39 C43 Fe1 69.3(2) . . ?
C39 C43 P2 123.7(3) . . ?
C39 C43 C42 107.1(3) . . ?
C42 C43 Fe1 69.66(19) . . ?
C42 C43 P2 129.0(3) . . ?
O1 Cl1 O2 105.1(3) . . ?
O1 Cl1 O3 109.5(5) . . ?
O1 Cl1 O4 113.5(4) . . ?
O1' Cl1 O2 121.2(7) . . ?
O3 Cl1 O1' 107.1(8) . . ?
O3 Cl1 O2 109.0(2) . . ?
O3 Cl1 O4 109.7(2) . . ?
O4 Cl1 O1' 99.3(7) . . ?
O4 Cl1 O2 109.9(2) . . ?
C8 C9A F2A 93.7(16) . . ?
F1A C9A C8 116(4) . . ?
F1A C9A F2A 92(3) . . ?
F1A C9A F3A 131(4) . . ?
F3A C9A C8 112(3) . . ?
F3A C9A F2A 90(2) . . ?
C8 C9B F1B 102.6(15) . . ?
F2B C9B C8 121(2) . . ?
F2B C9B F1B 101.7(15) . . ?
F2B C9B F3B 117(2) . . ?
F3B C9B C8 115(2) . . ?
F3B C9B F1B 92.0(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1870660'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_sum            'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_weight         845.07
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3724(10)
_cell_length_b                   12.4276(11)
_cell_length_c                   14.3099(12)
_cell_angle_alpha                89.666(2)
_cell_angle_beta                 72.705(2)
_cell_angle_gamma                70.890(2)
_cell_volume                     1974.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.930
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35033
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5771
_reflns_number_total             7759
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+2.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-F2 = C9-F2' = C9-F3 = C9-F3'
 1.33 with sigma of 0.01
3. Rigid bond restraints
 C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.008 and sigma for terminal
atoms of 0.016
Uanis(F3') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43)
6.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C27(H27), C23(H23), C26(H26), C25(H25), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.25790(3) 0.85068(3) 0.19113(3) 0.04254(13) Uani 1 1 d . . . . .
Fe1 Fe -0.09912(4) 1.05057(4) 0.27843(3) 0.04382(14) Uani 1 1 d . . . . .
P1 P 0.10828(7) 0.79157(7) 0.28039(5) 0.03976(19) Uani 1 1 d . . . . .
P2 P 0.18947(7) 1.03027(7) 0.15399(5) 0.03919(19) Uani 1 1 d . . . . .
N1 N 0.3963(2) 0.7330(2) 0.07544(18) 0.0461(6) Uani 1 1 d . . . . .
N2 N 0.3941(2) 0.8050(2) 0.25211(19) 0.0451(6) Uani 1 1 d . . . . .
N3 N 0.4087(2) 0.8196(2) 0.3413(2) 0.0520(7) Uani 1 1 d . . . . .
N4 N 0.5673(3) 0.6715(3) 0.2488(2) 0.0604(8) Uani 1 1 d . . . . .
C1 C 0.3985(3) 0.7089(3) -0.0159(2) 0.0504(8) Uani 1 1 d . . . . .
H1 H 0.3291 0.7446 -0.0327 0.060 Uiso 1 1 calc R . . . .
C2 C 0.4968(3) 0.6344(3) -0.0874(2) 0.0551(9) Uani 1 1 d . . . . .
C3 C 0.4906(4) 0.6138(4) -0.1882(3) 0.0747(12) Uani 1 1 d . . . . .
H3A H 0.4123 0.6584 -0.1914 0.112 Uiso 1 1 calc R . . . .
H3B H 0.5508 0.6358 -0.2357 0.112 Uiso 1 1 calc R . . . .
H3C H 0.5046 0.5341 -0.2022 0.112 Uiso 1 1 calc R . . . .
C4 C 0.5981(3) 0.5825(3) -0.0593(3) 0.0654(10) Uani 1 1 d . . . . .
H4 H 0.6665 0.5308 -0.1041 0.079 Uiso 1 1 calc R . . . .
C5 C 0.5986(3) 0.6065(3) 0.0338(3) 0.0604(9) Uani 1 1 d . . . . .
H5 H 0.6671 0.5715 0.0521 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4970(3) 0.6829(3) 0.1004(2) 0.0478(8) Uani 1 1 d . . . . .
C7 C 0.4885(3) 0.7177(3) 0.2005(2) 0.0460(7) Uani 1 1 d . . . . .
C8 C 0.5125(3) 0.7384(3) 0.3348(3) 0.0573(9) Uani 1 1 d . . . . .
C9 C 0.5637(4) 0.7250(5) 0.4185(4) 0.0924(16) Uani 1 1 d D . . . .
C10 C 0.2150(3) 1.1307(3) 0.2313(2) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.2077(4) 1.2413(3) 0.2102(3) 0.0623(10) Uani 1 1 d . . . . .
H11 H 0.1875 1.2684 0.1547 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2301(4) 1.3119(4) 0.2711(3) 0.0791(13) Uani 1 1 d . . . . .
H12 H 0.2235 1.3866 0.2573 0.095 Uiso 1 1 calc R . . . .
C13 C 0.2622(4) 1.2711(4) 0.3522(3) 0.0773(12) Uani 1 1 d . . . . .
H13 H 0.2789 1.3179 0.3924 0.093 Uiso 1 1 calc R . . . .
C14 C 0.2696(4) 1.1626(4) 0.3738(3) 0.0677(11) Uani 1 1 d . . . . .
H14 H 0.2907 1.1357 0.4290 0.081 Uiso 1 1 calc R . . . .
C15 C 0.2458(3) 1.0927(3) 0.3142(2) 0.0516(8) Uani 1 1 d . . . . .
H15 H 0.2505 1.0189 0.3297 0.062 Uiso 1 1 calc R . . . .
C16 C 0.2535(3) 1.0610(3) 0.0284(2) 0.0457(7) Uani 1 1 d . . . . .
C17 C 0.3702(3) 0.9940(3) -0.0233(3) 0.0568(9) Uani 1 1 d . . . . .
H17 H 0.4144 0.9377 0.0071 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4217(4) 1.0103(4) -0.1199(3) 0.0749(12) Uani 1 1 d . . . . .
H18 H 0.4999 0.9642 -0.1546 0.090 Uiso 1 1 calc R . . . .
C19 C 0.3582(5) 1.0938(5) -0.1642(3) 0.0835(15) Uani 1 1 d . . . . .
H19 H 0.3934 1.1049 -0.2290 0.100 Uiso 1 1 calc R . . . .
C20 C 0.2434(5) 1.1611(4) -0.1142(3) 0.0774(13) Uani 1 1 d . . . . .
H20 H 0.2009 1.2185 -0.1449 0.093 Uiso 1 1 calc R . . . .
C21 C 0.1895(4) 1.1449(3) -0.0183(3) 0.0617(9) Uani 1 1 d . . . . .
H21 H 0.1104 1.1901 0.0148 0.074 Uiso 1 1 calc R . . . .
C28 C 0.1350(3) 0.7109(3) 0.3832(2) 0.0437(7) Uani 1 1 d . . . . .
C29 C 0.2498(3) 0.6369(3) 0.3723(3) 0.0549(9) Uani 1 1 d . . . . .
H29 H 0.3116 0.6314 0.3145 0.066 Uiso 1 1 calc R . . . .
C30 C 0.2735(4) 0.5714(3) 0.4459(3) 0.0731(12) Uani 1 1 d . . . . .
H30 H 0.3513 0.5218 0.4378 0.088 Uiso 1 1 calc R . . . .
C31 C 0.1837(5) 0.5783(4) 0.5309(3) 0.0823(13) Uani 1 1 d . . . . .
H31 H 0.2000 0.5334 0.5806 0.099 Uiso 1 1 calc R . . . .
C32 C 0.0698(4) 0.6515(4) 0.5430(3) 0.0772(12) Uani 1 1 d . . . . .
H32 H 0.0086 0.6562 0.6011 0.093 Uiso 1 1 calc R . . . .
C33 C 0.0448(3) 0.7182(3) 0.4703(2) 0.0605(9) Uani 1 1 d . . . . .
H33 H -0.0329 0.7684 0.4795 0.073 Uiso 1 1 calc R . . . .
C34 C 0.0305(3) 1.0878(3) 0.1707(2) 0.0433(7) Uani 1 1 d . . . . .
C35 C -0.0591(3) 1.1902(3) 0.2247(3) 0.0574(9) Uani 1 1 d . . . . .
H35 H -0.0449 1.2472 0.2620 0.069 Uiso 1 1 calc R . . . .
C36 C -0.1719(3) 1.1952(4) 0.2177(3) 0.0719(12) Uani 1 1 d . . . . .
H36 H -0.2490 1.2562 0.2489 0.086 Uiso 1 1 calc R . . . .
C37 C -0.1549(3) 1.0962(4) 0.1578(3) 0.0654(10) Uani 1 1 d . . . . .
H37 H -0.2179 1.0770 0.1407 0.079 Uiso 1 1 calc R . . . .
C38 C -0.0307(3) 1.0288(3) 0.1291(2) 0.0494(8) Uani 1 1 d . . . . .
H38 H 0.0071 0.9553 0.0881 0.059 Uiso 1 1 calc R . . . .
C39 C -0.0323(3) 0.9038(3) 0.3381(2) 0.0412(7) Uani 1 1 d . . . . .
C40 C -0.0412(3) 1.0033(3) 0.3957(2) 0.0478(8) Uani 1 1 d . . . . .
H40 H 0.0257 1.0182 0.4098 0.057 Uiso 1 1 calc R . . . .
C41 C -0.1633(4) 1.0743(3) 0.4292(3) 0.0658(10) Uani 1 1 d . U . . .
H41 H -0.1957 1.1480 0.4697 0.079 Uiso 1 1 calc R . . . .
C42 C -0.2306(3) 1.0220(4) 0.3927(3) 0.0690(10) Uani 1 1 d . U . . .
H42 H -0.3175 1.0535 0.4031 0.083 Uiso 1 1 calc R . . . .
C43 C -0.1514(3) 0.9178(3) 0.3376(3) 0.0549(8) Uani 1 1 d . . . . .
H43 H -0.1738 0.8646 0.3034 0.066 Uiso 1 1 calc R . . . .
F1 F 0.5378(15) 0.6508(19) 0.4736(13) 0.216(9) Uani 0.67(2) 1 d . . P A 1
F2 F 0.5295(14) 0.8221(10) 0.4752(10) 0.167(7) Uani 0.67(2) 1 d D . P A 1
F3 F 0.6795(5) 0.6875(10) 0.3908(7) 0.118(4) Uani 0.67(2) 1 d D . P A 1
F1' F 0.4770(15) 0.749(2) 0.5002(8) 0.123(9) Uani 0.33(2) 1 d . . P A 2
F2' F 0.649(3) 0.770(4) 0.401(2) 0.194(18) Uani 0.33(2) 1 d D . P A 2
F3' F 0.609(2) 0.6136(9) 0.4247(15) 0.151(10) Uani 0.33(2) 1 d D U P A 2
C22 C 0.0666(3) 0.6943(3) 0.2142(3) 0.0539(8) Uani 1 1 d . . . . .
C27 C 0.1037(3) 0.6883(4) 0.1130(3) 0.0704(11) Uani 1 1 d . U . . .
H27 H 0.1419 0.7374 0.0809 0.085 Uiso 1 1 calc R . . . .
C23 C 0.0042(6) 0.6257(4) 0.2616(4) 0.0983(16) Uani 1 1 d . U . . .
H23 H -0.0222 0.6318 0.3300 0.118 Uiso 1 1 calc R . . . .
C26 C 0.0833(5) 0.6076(6) 0.0589(4) 0.1063(18) Uani 1 1 d . U . . .
H26 H 0.1072 0.6026 -0.0094 0.128 Uiso 1 1 calc R . . . .
C25 C 0.0273(7) 0.5361(6) 0.1087(6) 0.128(2) Uani 1 1 d . U . . .
H25 H 0.0208 0.4773 0.0733 0.153 Uiso 1 1 calc R . . . .
C24 C -0.0196(7) 0.5491(6) 0.2100(5) 0.133(2) Uani 1 1 d . U . . .
H24 H -0.0663 0.5065 0.2424 0.160 Uiso 1 1 calc R . . . .


_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
Cu1 Fe1 4.1004(6) . ?
Cu1 P1 2.2520(9) . ?
Cu1 P2 2.2354(9) . ?
Cu1 N1 2.125(2) . ?
Cu1 N2 2.041(3) . ?
Fe1 C34 2.042(3) . ?
Fe1 C35 2.042(4) . ?
Fe1 C36 2.046(4) . ?
Fe1 C37 2.054(4) . ?
Fe1 C38 2.034(3) . ?
Fe1 C39 2.039(3) . ?
Fe1 C40 2.025(3) . ?
Fe1 C41 2.052(4) . ?
Fe1 C42 2.058(4) . ?
Fe1 C43 2.053(4) . ?
P1 C28 1.826(3) . ?
P1 C39 1.795(3) . ?
P1 C22 1.827(4) . ?
P2 C10 1.834(3) . ?
P2 C16 1.829(3) . ?
P2 C34 1.800(3) . ?
N1 C1 1.332(4) . ?
N1 C6 1.350(4) . ?
N2 N3 1.363(4) . ?
N2 C7 1.325(4) . ?
N3 C8 1.326(4) . ?
N4 C7 1.336(4) . ?
N4 C8 1.346(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C2 C3 1.495(5) . ?
C2 C4 1.384(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 C7 1.462(5) . ?
C8 C9 1.498(6) . ?
C9 F1 1.269(11) . ?
C9 F2 1.329(8) . ?
C9 F3 1.286(7) . ?
C9 F1' 1.287(16) . ?
C9 F2' 1.310(9) . ?
C9 F3' 1.325(9) . ?
C10 C11 1.386(5) . ?
C10 C15 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(5) . ?
C16 C21 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9300 . ?
C28 C29 1.379(5) . ?
C28 C33 1.384(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.422(5) . ?
C34 C38 1.449(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.411(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.425(6) . ?
C37 H37 0.9800 . ?
C37 C38 1.420(5) . ?
C38 H38 0.9800 . ?
C39 C40 1.445(5) . ?
C39 C43 1.427(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.412(5) . ?
C41 H41 0.9800 . ?
C41 C42 1.418(6) . ?
C42 H42 0.9800 . ?
C42 C43 1.407(5) . ?
C43 H43 0.9800 . ?
C22 C27 1.377(5) . ?
C22 C23 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.399(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.371(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(9) . ?
C24 H24 0.9300 . ?

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
P1 Cu1 Fe1 56.08(2) . . ?
P2 Cu1 Fe1 56.22(2) . . ?
P2 Cu1 P1 112.30(3) . . ?
N1 Cu1 Fe1 143.26(8) . . ?
N1 Cu1 P1 117.07(8) . . ?
N1 Cu1 P2 115.55(7) . . ?
N2 Cu1 Fe1 136.63(7) . . ?
N2 Cu1 P1 109.01(8) . . ?
N2 Cu1 P2 119.43(8) . . ?
N2 Cu1 N1 79.93(10) . . ?
C34 Fe1 Cu1 56.49(8) . . ?
C34 Fe1 C36 68.74(14) . . ?
C34 Fe1 C37 69.12(14) . . ?
C34 Fe1 C41 136.38(16) . . ?
C34 Fe1 C42 176.29(16) . . ?
C34 Fe1 C43 143.12(14) . . ?
C35 Fe1 Cu1 91.71(10) . . ?
C35 Fe1 C34 40.76(13) . . ?
C35 Fe1 C36 40.37(15) . . ?
C35 Fe1 C37 68.25(16) . . ?
C35 Fe1 C41 109.88(17) . . ?
C35 Fe1 C42 136.17(16) . . ?
C35 Fe1 C43 175.98(14) . . ?
C36 Fe1 Cu1 125.18(11) . . ?
C36 Fe1 C37 40.66(17) . . ?
C36 Fe1 C41 111.46(17) . . ?
C36 Fe1 C42 110.08(15) . . ?
C36 Fe1 C43 136.71(15) . . ?
C37 Fe1 Cu1 110.19(12) . . ?
C37 Fe1 C42 112.45(17) . . ?
C38 Fe1 Cu1 69.55(9) . . ?
C38 Fe1 C34 41.66(13) . . ?
C38 Fe1 C35 68.79(15) . . ?
C38 Fe1 C36 68.59(17) . . ?
C38 Fe1 C37 40.65(14) . . ?
C38 Fe1 C39 111.19(13) . . ?
C38 Fe1 C41 178.00(16) . . ?
C38 Fe1 C42 141.63(17) . . ?
C38 Fe1 C43 113.56(15) . . ?
C39 Fe1 Cu1 56.43(8) . . ?
C39 Fe1 C34 112.92(11) . . ?
C39 Fe1 C35 142.14(13) . . ?
C39 Fe1 C36 177.43(15) . . ?
C39 Fe1 C37 137.59(16) . . ?
C39 Fe1 C41 68.85(14) . . ?
C39 Fe1 C42 68.40(13) . . ?
C39 Fe1 C43 40.83(13) . . ?
C40 Fe1 Cu1 68.71(9) . . ?
C40 Fe1 C34 110.20(13) . . ?
C40 Fe1 C35 111.88(15) . . ?
C40 Fe1 C36 140.13(17) . . ?
C40 Fe1 C37 178.87(15) . . ?
C40 Fe1 C38 138.26(13) . . ?
C40 Fe1 C39 41.67(13) . . ?
C40 Fe1 C41 40.52(14) . . ?
C40 Fe1 C42 68.28(16) . . ?
C40 Fe1 C43 68.78(14) . . ?
C41 Fe1 Cu1 109.22(11) . . ?
C41 Fe1 C37 140.58(16) . . ?
C41 Fe1 C42 40.35(17) . . ?
C41 Fe1 C43 67.86(16) . . ?
C42 Fe1 Cu1 124.72(11) . . ?
C43 Fe1 Cu1 92.20(10) . . ?
C43 Fe1 C37 111.17(16) . . ?
C43 Fe1 C42 40.02(15) . . ?
C28 P1 Cu1 116.48(11) . . ?
C28 P1 C22 101.01(16) . . ?
C39 P1 Cu1 115.11(10) . . ?
C39 P1 C28 102.49(13) . . ?
C39 P1 C22 103.55(16) . . ?
C22 P1 Cu1 116.10(12) . . ?
C10 P2 Cu1 111.41(11) . . ?
C16 P2 Cu1 117.88(11) . . ?
C16 P2 C10 104.12(14) . . ?
C34 P2 Cu1 115.79(10) . . ?
C34 P2 C10 104.24(15) . . ?
C34 P2 C16 101.82(14) . . ?
C1 N1 Cu1 129.6(2) . . ?
C1 N1 C6 118.2(3) . . ?
C6 N1 Cu1 112.1(2) . . ?
N3 N2 Cu1 138.0(2) . . ?
C7 N2 Cu1 113.0(2) . . ?
C7 N2 N3 107.0(2) . . ?
C8 N3 N2 103.4(3) . . ?
C7 N4 C8 100.3(3) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.7(3) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 C3 120.6(3) . . ?
C4 C2 C1 115.9(3) . . ?
C4 C2 C3 123.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.7 . . ?
C5 C4 C2 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 120.8(3) . . ?
N1 C6 C7 114.7(3) . . ?
C5 C6 C7 124.5(3) . . ?
N2 C7 N4 113.6(3) . . ?
N2 C7 C6 118.9(3) . . ?
N4 C7 C6 127.4(3) . . ?
N3 C8 N4 115.6(3) . . ?
N3 C8 C9 121.0(4) . . ?
N4 C8 C9 123.4(3) . . ?
F1 C9 C8 113.2(7) . . ?
F1 C9 F2 107.6(10) . . ?
F1 C9 F3 102.5(8) . . ?
F2 C9 C8 113.2(5) . . ?
F3 C9 C8 113.5(6) . . ?
F3 C9 F2 105.9(8) . . ?
F1' C9 C8 109.1(8) . . ?
F1' C9 F2' 122.2(16) . . ?
F1' C9 F3' 97.2(12) . . ?
F2' C9 C8 109.8(8) . . ?
F2' C9 F3' 110.2(18) . . ?
F3' C9 C8 106.9(9) . . ?
C11 C10 P2 123.6(3) . . ?
C15 C10 P2 118.0(3) . . ?
C15 C10 C11 118.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 P2 117.9(3) . . ?
C17 C16 C21 118.7(3) . . ?
C21 C16 P2 123.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C29 C28 P1 118.4(2) . . ?
C29 C28 C33 118.6(3) . . ?
C33 C28 P1 123.1(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
P2 C34 Fe1 124.93(15) . . ?
C35 C34 Fe1 69.61(19) . . ?
C35 C34 P2 130.7(3) . . ?
C35 C34 C38 106.6(3) . . ?
C38 C34 Fe1 68.85(17) . . ?
C38 C34 P2 122.7(2) . . ?
Fe1 C35 H35 125.4 . . ?
C34 C35 Fe1 69.63(18) . . ?
C34 C35 H35 125.4 . . ?
C36 C35 Fe1 70.0(2) . . ?
C36 C35 C34 109.1(4) . . ?
C36 C35 H35 125.4 . . ?
Fe1 C36 H36 125.9 . . ?
C35 C36 Fe1 69.6(2) . . ?
C35 C36 H36 125.9 . . ?
C35 C36 C37 108.3(3) . . ?
C37 C36 Fe1 70.0(2) . . ?
C37 C36 H36 125.9 . . ?
Fe1 C37 H37 126.1 . . ?
C36 C37 Fe1 69.4(2) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 Fe1 68.89(18) . . ?
C38 C37 C36 107.8(3) . . ?
C38 C37 H37 126.1 . . ?
Fe1 C38 H38 125.9 . . ?
C34 C38 Fe1 69.49(17) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 Fe1 70.5(2) . . ?
C37 C38 C34 108.2(3) . . ?
C37 C38 H38 125.9 . . ?
P1 C39 Fe1 125.03(15) . . ?
C40 C39 Fe1 68.67(17) . . ?
C40 C39 P1 122.7(2) . . ?
C43 C39 Fe1 70.11(18) . . ?
C43 C39 P1 130.7(3) . . ?
C43 C39 C40 106.6(3) . . ?
Fe1 C40 H40 126.0 . . ?
C39 C40 Fe1 69.67(17) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 Fe1 70.8(2) . . ?
C41 C40 C39 108.1(3) . . ?
C41 C40 H40 126.0 . . ?
Fe1 C41 H41 125.9 . . ?
C40 C41 Fe1 68.72(18) . . ?
C40 C41 H41 125.9 . . ?
C40 C41 C42 108.2(3) . . ?
C42 C41 Fe1 70.1(2) . . ?
C42 C41 H41 125.9 . . ?
Fe1 C42 H42 125.8 . . ?
C41 C42 Fe1 69.6(2) . . ?
C41 C42 H42 125.8 . . ?
C43 C42 Fe1 69.77(19) . . ?
C43 C42 C41 108.4(3) . . ?
C43 C42 H42 125.8 . . ?
Fe1 C43 H43 125.6 . . ?
C39 C43 Fe1 69.05(18) . . ?
C39 C43 H43 125.6 . . ?
C42 C43 Fe1 70.2(2) . . ?
C42 C43 C39 108.7(3) . . ?
C42 C43 H43 125.6 . . ?
C27 C22 P1 117.5(3) . . ?
C23 C22 P1 122.4(3) . . ?
C23 C22 C27 120.1(4) . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.7 . . ?
C26 C25 H25 119.1 . . ?
C26 C25 C24 121.8(5) . . ?
C24 C25 H25 119.1 . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C28 C29 -36.2(3) . . . . ?
Cu1 P1 C28 C33 145.7(3) . . . . ?
Cu1 P1 C39 Fe1 36.0(2) . . . . ?
Cu1 P1 C39 C40 -49.5(3) . . . . ?
Cu1 P1 C39 C43 129.2(3) . . . . ?
Cu1 P1 C22 C27 -17.2(3) . . . . ?
Cu1 P1 C22 C23 160.6(4) . . . . ?
Cu1 P2 C10 C11 164.6(3) . . . . ?
Cu1 P2 C10 C15 -14.0(3) . . . . ?
Cu1 P2 C16 C17 -28.3(3) . . . . ?
Cu1 P2 C16 C21 149.2(3) . . . . ?
Cu1 P2 C34 Fe1 34.1(2) . . . . ?
Cu1 P2 C34 C35 126.5(3) . . . . ?
Cu1 P2 C34 C38 -51.6(3) . . . . ?
Cu1 N1 C1 C2 176.3(3) . . . . ?
Cu1 N1 C6 C5 -177.8(3) . . . . ?
Cu1 N1 C6 C7 1.4(3) . . . . ?
Cu1 N2 N3 C8 161.7(3) . . . . ?
Cu1 N2 C7 N4 -166.8(2) . . . . ?
Cu1 N2 C7 C6 13.6(4) . . . . ?
Fe1 C34 C35 C36 -59.0(3) . . . . ?
Fe1 C34 C38 C37 60.1(2) . . . . ?
Fe1 C35 C36 C37 -59.5(3) . . . . ?
Fe1 C36 C37 C38 -58.3(2) . . . . ?
Fe1 C37 C38 C34 -59.5(2) . . . . ?
Fe1 C39 C40 C41 60.6(2) . . . . ?
Fe1 C39 C43 C42 -59.2(2) . . . . ?
Fe1 C40 C41 C42 59.1(3) . . . . ?
Fe1 C41 C42 C43 59.1(3) . . . . ?
Fe1 C42 C43 C39 58.5(2) . . . . ?
P1 C28 C29 C30 -177.6(3) . . . . ?
P1 C28 C33 C32 177.1(3) . . . . ?
P1 C39 C40 Fe1 118.8(2) . . . . ?
P1 C39 C40 C41 179.4(2) . . . . ?
P1 C39 C43 Fe1 -119.6(3) . . . . ?
P1 C39 C43 C42 -178.8(3) . . . . ?
P1 C22 C27 C26 174.3(4) . . . . ?
P1 C22 C23 C24 -176.1(5) . . . . ?
P2 C10 C11 C12 -178.9(3) . . . . ?
P2 C10 C15 C14 178.1(3) . . . . ?
P2 C16 C17 C18 177.4(3) . . . . ?
P2 C16 C21 C20 -178.5(3) . . . . ?
P2 C34 C35 Fe1 -119.1(3) . . . . ?
P2 C34 C35 C36 -178.1(3) . . . . ?
P2 C34 C38 Fe1 118.8(2) . . . . ?
P2 C34 C38 C37 178.9(2) . . . . ?
N1 C1 C2 C3 -179.5(3) . . . . ?
N1 C1 C2 C4 0.3(5) . . . . ?
N1 C6 C7 N2 -10.1(4) . . . . ?
N1 C6 C7 N4 170.4(3) . . . . ?
N2 N3 C8 N4 -0.1(4) . . . . ?
N2 N3 C8 C9 179.3(4) . . . . ?
N3 N2 C7 N4 -0.1(4) . . . . ?
N3 N2 C7 C6 -179.7(3) . . . . ?
N3 C8 C9 F1 95.5(13) . . . . ?
N3 C8 C9 F2 -27.3(13) . . . . ?
N3 C8 C9 F3 -148.2(7) . . . . ?
N3 C8 C9 F1' 35.2(17) . . . . ?
N3 C8 C9 F2' -101(3) . . . . ?
N3 C8 C9 F3' 139.3(14) . . . . ?
N4 C8 C9 F1 -85.2(13) . . . . ?
N4 C8 C9 F2 152.0(12) . . . . ?
N4 C8 C9 F3 31.1(9) . . . . ?
N4 C8 C9 F1' -145.5(16) . . . . ?
N4 C8 C9 F2' 78(3) . . . . ?
N4 C8 C9 F3' -41.4(15) . . . . ?
C1 N1 C6 C5 -1.6(5) . . . . ?
C1 N1 C6 C7 177.5(3) . . . . ?
C1 C2 C4 C5 -0.9(6) . . . . ?
C2 C4 C5 C6 0.2(6) . . . . ?
C3 C2 C4 C5 178.9(4) . . . . ?
C4 C5 C6 N1 1.1(5) . . . . ?
C4 C5 C6 C7 -178.0(3) . . . . ?
C5 C6 C7 N2 169.0(3) . . . . ?
C5 C6 C7 N4 -10.5(6) . . . . ?
C6 N1 C1 C2 0.9(5) . . . . ?
C7 N2 N3 C8 0.1(4) . . . . ?
C7 N4 C8 N3 0.0(4) . . . . ?
C7 N4 C8 C9 -179.3(4) . . . . ?
C8 N4 C7 N2 0.0(4) . . . . ?
C8 N4 C7 C6 179.6(3) . . . . ?
C10 P2 C16 C17 95.6(3) . . . . ?
C10 P2 C16 C21 -86.8(3) . . . . ?
C10 P2 C34 Fe1 -88.6(2) . . . . ?
C10 P2 C34 C35 3.7(3) . . . . ?
C10 P2 C34 C38 -174.3(2) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C11 C10 C15 C14 -0.5(5) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C10 0.5(6) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
C16 P2 C10 C11 36.5(3) . . . . ?
C16 P2 C10 C15 -142.0(3) . . . . ?
C16 P2 C34 Fe1 163.3(2) . . . . ?
C16 P2 C34 C35 -104.4(3) . . . . ?
C16 P2 C34 C38 77.6(3) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C17 C16 C21 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C19 C20 C21 C16 1.4(6) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
C28 P1 C39 Fe1 163.49(19) . . . . ?
C28 P1 C39 C40 78.0(3) . . . . ?
C28 P1 C39 C43 -103.3(3) . . . . ?
C28 P1 C22 C27 -144.1(3) . . . . ?
C28 P1 C22 C23 33.7(4) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C33 C32 -1.0(6) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 0.7(7) . . . . ?
C33 C28 C29 C30 0.6(6) . . . . ?
C34 P2 C10 C11 -69.9(3) . . . . ?
C34 P2 C10 C15 111.6(3) . . . . ?
C34 P2 C16 C17 -156.2(3) . . . . ?
C34 P2 C16 C21 21.4(3) . . . . ?
C34 C35 C36 Fe1 58.8(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C34 C38 Fe1 -59.7(2) . . . . ?
C35 C34 C38 C37 0.4(4) . . . . ?
C35 C36 C37 Fe1 59.3(3) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C36 C37 C38 Fe1 58.6(3) . . . . ?
C36 C37 C38 C34 -0.9(4) . . . . ?
C38 C34 C35 Fe1 59.2(2) . . . . ?
C38 C34 C35 C36 0.2(4) . . . . ?
C39 P1 C28 C29 -162.7(3) . . . . ?
C39 P1 C28 C33 19.2(3) . . . . ?
C39 P1 C22 C27 110.0(3) . . . . ?
C39 P1 C22 C23 -72.2(4) . . . . ?
C39 C40 C41 Fe1 -59.9(2) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C40 C39 C43 Fe1 59.2(2) . . . . ?
C40 C39 C43 C42 0.0(4) . . . . ?
C40 C41 C42 Fe1 -58.3(2) . . . . ?
C40 C41 C42 C43 0.8(4) . . . . ?
C41 C42 C43 Fe1 -59.0(3) . . . . ?
C41 C42 C43 C39 -0.5(4) . . . . ?
C43 C39 C40 Fe1 -60.2(2) . . . . ?
C43 C39 C40 C41 0.5(4) . . . . ?
C22 P1 C28 C29 90.5(3) . . . . ?
C22 P1 C28 C33 -87.6(3) . . . . ?
C22 P1 C39 Fe1 -91.8(2) . . . . ?
C22 P1 C39 C40 -177.3(2) . . . . ?
C22 P1 C39 C43 1.4(3) . . . . ?
C22 C27 C26 C25 -0.4(8) . . . . ?
C22 C23 C24 C25 4.2(11) . . . . ?
C27 C22 C23 C24 1.6(8) . . . . ?
C27 C26 C25 C24 6.5(11) . . . . ?
C23 C22 C27 C26 -3.6(6) . . . . ?
C26 C25 C24 C23 -8.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1870663'
_audit_update_record             
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H42 Cu Fe N4 P2, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C46 H44 Cl3 Cu Fe N4 O4 P2'
_chemical_formula_weight         1004.53
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2325(7)
_cell_length_b                   12.7959(7)
_cell_length_c                   16.1249(9)
_cell_angle_alpha                79.572(2)
_cell_angle_beta                 68.8210(10)
_cell_angle_gamma                78.8600(10)
_cell_volume                     2292.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      3.006
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39735
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7610
_reflns_number_total             10408
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+3.7198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3A), C4(H4), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.31009(4) 0.40102(3) 0.31018(3) 0.03782(11) Uani 1 1 d . . . . .
N1 N 0.2407(2) 0.5430(2) 0.24660(18) 0.0403(6) Uani 1 1 d . . . . .
C1 C 0.2549(3) 0.6449(3) 0.2451(3) 0.0491(8) Uani 1 1 d . . . . .
H1 H 0.2943 0.6585 0.2809 0.059 Uiso 1 1 calc R . . . .
Fe1 Fe 0.55291(4) 0.23559(4) 0.42268(3) 0.03918(13) Uani 1 1 d . . . . .
P2 P 0.50298(8) 0.34742(7) 0.23281(5) 0.03706(19) Uani 1 1 d . . . . .
Cl1 Cl 0.37185(12) 0.95030(8) 0.24952(7) 0.0656(3) Uani 1 1 d . . . . .
O1 O 0.3060(4) 0.8721(3) 0.3081(3) 0.1172(16) Uani 1 1 d . . . . .
N2 N 0.2204(2) 0.3387(2) 0.24351(18) 0.0381(6) Uani 1 1 d . . . . .
C2 C 0.2145(4) 0.7296(3) 0.1940(3) 0.0599(10) Uani 1 1 d . . . . .
H2 H 0.2283 0.7986 0.1939 0.072 Uiso 1 1 calc R . . . .
P1 P 0.26687(7) 0.36464(7) 0.45862(5) 0.03543(18) Uani 1 1 d . . . . .
O2 O 0.3643(5) 0.9531(3) 0.1637(3) 0.1356(19) Uani 1 1 d . . . . .
Cl2 Cl 0.8258(3) -0.1657(3) 0.2144(2) 0.1928(12) Uani 1 1 d . . . . .
N3 N 0.2010(3) 0.2483(2) 0.22240(18) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.2227 0.1842 0.2435 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1535(5) 0.7118(3) 0.1428(3) 0.0753(13) Uani 1 1 d . . . . .
H3A H 0.1246 0.7685 0.1079 0.090 Uiso 1 1 calc R . . . .
O3 O 0.4872(4) 0.9266(4) 0.2498(4) 0.1264(16) Uani 1 1 d . . . . .
Cl3 Cl 0.8544(2) 0.0207(2) 0.08927(18) 0.1649(10) Uani 1 1 d . . . . .
N4 N 0.1222(3) 0.3787(2) 0.14590(19) 0.0435(6) Uani 1 1 d . . . . .
C4 C 0.1355(4) 0.6088(3) 0.1438(3) 0.0649(11) Uani 1 1 d . . . . .
H4 H 0.0937 0.5947 0.1099 0.078 Uiso 1 1 calc R . . . .
O4 O 0.3249(4) 1.0529(3) 0.2777(3) 0.0965(12) Uani 1 1 d . . . . .
C5 C 0.1805(3) 0.5265(3) 0.1960(2) 0.0411(7) Uani 1 1 d . . . . .
C6 C 0.1722(3) 0.4144(3) 0.1957(2) 0.0380(7) Uani 1 1 d . . . . .
C7 C 0.1427(3) 0.2732(3) 0.1636(2) 0.0411(7) Uani 1 1 d . . . . .
C8 C 0.1093(4) 0.1917(3) 0.1239(3) 0.0515(9) Uani 1 1 d . . . . .
C9 C 0.0624(5) 0.1004(4) 0.1963(3) 0.0746(13) Uani 1 1 d . . . . .
H9A H 0.0413 0.0488 0.1704 0.112 Uiso 1 1 calc R . . . .
H9B H 0.1226 0.0663 0.2213 0.112 Uiso 1 1 calc R . . . .
H9C H -0.0061 0.1288 0.2427 0.112 Uiso 1 1 calc R . . . .
C10 C 0.2210(4) 0.1477(4) 0.0511(3) 0.0735(13) Uani 1 1 d . . . . .
H10A H 0.2024 0.0952 0.0244 0.110 Uiso 1 1 calc R . . . .
H10B H 0.2503 0.2053 0.0059 0.110 Uiso 1 1 calc R . . . .
H10C H 0.2804 0.1148 0.0772 0.110 Uiso 1 1 calc R . . . .
C11 C 0.0160(4) 0.2470(4) 0.0822(3) 0.0754(13) Uani 1 1 d . . . . .
H11A H -0.0059 0.1956 0.0567 0.113 Uiso 1 1 calc R . . . .
H11B H -0.0525 0.2773 0.1276 0.113 Uiso 1 1 calc R . . . .
H11C H 0.0477 0.3030 0.0362 0.113 Uiso 1 1 calc R . . . .
C12 C 0.6006(3) 0.4500(3) 0.1952(2) 0.0427(8) Uani 1 1 d . . . . .
C13 C 0.7086(3) 0.4390(3) 0.1268(3) 0.0560(9) Uani 1 1 d . . . . .
H13 H 0.7330 0.3778 0.0977 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7801(4) 0.5183(4) 0.1017(3) 0.0748(13) Uani 1 1 d . . . . .
H14 H 0.8527 0.5103 0.0558 0.090 Uiso 1 1 calc R . . . .
C15 C 0.7445(5) 0.6091(4) 0.1441(3) 0.0749(13) Uani 1 1 d . . . . .
H15 H 0.7932 0.6623 0.1266 0.090 Uiso 1 1 calc R . . . .
C16 C 0.6382(5) 0.6219(3) 0.2116(3) 0.0658(11) Uani 1 1 d . . . . .
H16 H 0.6147 0.6834 0.2403 0.079 Uiso 1 1 calc R . . . .
C17 C 0.5658(4) 0.5428(3) 0.2370(3) 0.0509(9) Uani 1 1 d . . . . .
H17 H 0.4929 0.5518 0.2825 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5184(3) 0.2990(3) 0.1289(2) 0.0423(8) Uani 1 1 d . . . . .
C19 C 0.4753(4) 0.3689(3) 0.0684(2) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.4462 0.4396 0.0795 0.065 Uiso 1 1 calc R . . . .
C20 C 0.4749(4) 0.3357(4) -0.0080(3) 0.0640(11) Uani 1 1 d . . . . .
H20 H 0.4456 0.3841 -0.0481 0.077 Uiso 1 1 calc R . . . .
C21 C 0.5168(4) 0.2331(4) -0.0251(3) 0.0668(12) Uani 1 1 d . . . . .
H21 H 0.5177 0.2112 -0.0773 0.080 Uiso 1 1 calc R . . . .
C22 C 0.5576(5) 0.1623(4) 0.0342(3) 0.0869(16) Uani 1 1 d . . . . .
H22 H 0.5855 0.0915 0.0228 0.104 Uiso 1 1 calc R . . . .
C23 C 0.5580(5) 0.1947(4) 0.1120(3) 0.0730(13) Uani 1 1 d . . . . .
H23 H 0.5852 0.1454 0.1526 0.088 Uiso 1 1 calc R . . . .
C24 C 0.1824(3) 0.2524(3) 0.5080(2) 0.0406(7) Uani 1 1 d . . . . .
C25 C 0.2064(3) 0.1690(3) 0.4571(3) 0.0515(9) Uani 1 1 d . . . . .
H25 H 0.2641 0.1722 0.4005 0.062 Uiso 1 1 calc R . . . .
C26 C 0.1460(4) 0.0811(3) 0.4891(3) 0.0617(11) Uani 1 1 d . . . . .
H26 H 0.1645 0.0251 0.4546 0.074 Uiso 1 1 calc R . . . .
C27 C 0.0596(4) 0.0764(4) 0.5711(3) 0.0688(12) Uani 1 1 d . . . . .
H27 H 0.0183 0.0177 0.5925 0.083 Uiso 1 1 calc R . . . .
C28 C 0.0340(4) 0.1584(4) 0.6215(3) 0.0735(13) Uani 1 1 d . . . . .
H28 H -0.0256 0.1554 0.6772 0.088 Uiso 1 1 calc R . . . .
C29 C 0.0951(4) 0.2461(3) 0.5913(3) 0.0583(10) Uani 1 1 d . . . . .
H29 H 0.0774 0.3007 0.6271 0.070 Uiso 1 1 calc R . . . .
C30 C 0.1920(3) 0.4700(3) 0.5307(2) 0.0379(7) Uani 1 1 d . . . . .
C31 C 0.2000(3) 0.4639(3) 0.6154(2) 0.0489(8) Uani 1 1 d . . . . .
H31 H 0.2422 0.4037 0.6374 0.059 Uiso 1 1 calc R . . . .
C32 C 0.1456(4) 0.5467(3) 0.6668(2) 0.0574(10) Uani 1 1 d . . . . .
H32 H 0.1494 0.5412 0.7240 0.069 Uiso 1 1 calc R . . . .
C33 C 0.0864(3) 0.6364(3) 0.6344(3) 0.0588(10) Uani 1 1 d . . . . .
H33 H 0.0512 0.6925 0.6690 0.071 Uiso 1 1 calc R . . . .
C34 C 0.0788(4) 0.6441(3) 0.5506(3) 0.0621(11) Uani 1 1 d . . . . .
H34 H 0.0385 0.7056 0.5284 0.075 Uiso 1 1 calc R . . . .
C35 C 0.1308(3) 0.5607(3) 0.4992(2) 0.0486(8) Uani 1 1 d . . . . .
H35 H 0.1245 0.5659 0.4428 0.058 Uiso 1 1 calc R . . . .
C36 C 0.5805(3) 0.2421(3) 0.2894(2) 0.0398(7) Uani 1 1 d . . . . .
C37 C 0.5354(4) 0.1446(3) 0.3380(2) 0.0489(9) Uani 1 1 d . . . . .
H37 H 0.4615 0.1222 0.3414 0.059 Uiso 1 1 calc R . . . .
C38 C 0.6150(4) 0.0876(3) 0.3809(3) 0.0589(10) Uani 1 1 d . . . . .
H38 H 0.6058 0.0189 0.4192 0.071 Uiso 1 1 calc R . . . .
C39 C 0.7097(4) 0.1467(3) 0.3596(3) 0.0604(11) Uani 1 1 d . . . . .
H39 H 0.7776 0.1261 0.3807 0.072 Uiso 1 1 calc R . . . .
C40 C 0.6894(3) 0.2408(3) 0.3035(2) 0.0488(8) Uani 1 1 d . . . . .
H40 H 0.7407 0.2970 0.2792 0.059 Uiso 1 1 calc R . . . .
C41 C 0.3972(3) 0.3214(3) 0.4901(2) 0.0367(7) Uani 1 1 d . . . . .
C42 C 0.4930(3) 0.3828(3) 0.4641(2) 0.0427(8) Uani 1 1 d . . . . .
H42 H 0.4993 0.4514 0.4254 0.051 Uiso 1 1 calc R . . . .
C43 C 0.5758(4) 0.3286(3) 0.5041(3) 0.0580(10) Uani 1 1 d . . . . .
H43 H 0.6504 0.3524 0.4974 0.070 Uiso 1 1 calc R . . . .
C44 C 0.5345(4) 0.2332(4) 0.5546(3) 0.0623(11) Uani 1 1 d . . . . .
H44 H 0.5753 0.1792 0.5889 0.075 Uiso 1 1 calc R . . . .
C45 C 0.4245(4) 0.2290(3) 0.5469(2) 0.0501(9) Uani 1 1 d . . . . .
H45 H 0.3758 0.1712 0.5748 0.060 Uiso 1 1 calc R . . . .
C46 C 0.7639(7) -0.0435(7) 0.1766(5) 0.142(3) Uani 1 1 d . . . . .
H46A H 0.6972 -0.0537 0.1612 0.171 Uiso 1 1 calc R . . . .
H46B H 0.7334 0.0011 0.2249 0.171 Uiso 1 1 calc R . . . .


_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
Cu1 N1 2.104(3) . ?
Cu1 Fe1 4.0827(6) . ?
Cu1 P2 2.2698(9) . ?
Cu1 N2 2.120(3) . ?
Cu1 P1 2.2368(9) . ?
N1 C1 1.344(4) . ?
N1 C5 1.345(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(5) . ?
Fe1 C36 2.041(3) . ?
Fe1 C37 2.037(3) . ?
Fe1 C38 2.038(4) . ?
Fe1 C39 2.043(4) . ?
Fe1 C40 2.040(4) . ?
Fe1 C41 2.036(3) . ?
Fe1 C42 2.025(3) . ?
Fe1 C43 2.045(4) . ?
Fe1 C44 2.052(4) . ?
Fe1 C45 2.050(4) . ?
P2 C12 1.820(3) . ?
P2 C18 1.824(3) . ?
P2 C36 1.798(3) . ?
Cl1 O1 1.400(4) . ?
Cl1 O2 1.414(4) . ?
Cl1 O3 1.386(4) . ?
Cl1 O4 1.413(3) . ?
N2 N3 1.349(4) . ?
N2 C6 1.311(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
P1 C24 1.825(3) . ?
P1 C30 1.825(3) . ?
P1 C41 1.802(3) . ?
Cl2 C46 1.710(8) . ?
N3 H3 0.8600 . ?
N3 C7 1.341(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.374(6) . ?
Cl3 C46 1.640(8) . ?
N4 C6 1.350(4) . ?
N4 C7 1.323(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 C6 1.459(5) . ?
C7 C8 1.503(5) . ?
C8 C9 1.530(6) . ?
C8 C10 1.532(6) . ?
C8 C11 1.525(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.383(5) . ?
C12 C17 1.390(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 C23 1.370(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.354(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(5) . ?
C24 C29 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(5) . ?
C30 C35 1.375(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.440(5) . ?
C36 C40 1.427(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.410(5) . ?
C38 H38 0.9800 . ?
C38 C39 1.410(6) . ?
C39 H39 0.9800 . ?
C39 C40 1.409(5) . ?
C40 H40 0.9800 . ?
C41 C42 1.432(5) . ?
C41 C45 1.423(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.401(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.411(6) . ?
C44 H44 0.9800 . ?
C44 C45 1.407(6) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
N1 Cu1 Fe1 150.83(8) . . ?
N1 Cu1 P2 112.17(8) . . ?
N1 Cu1 N2 78.87(10) . . ?
N1 Cu1 P1 123.89(8) . . ?
P2 Cu1 Fe1 55.12(2) . . ?
N2 Cu1 Fe1 127.37(7) . . ?
N2 Cu1 P2 102.33(8) . . ?
N2 Cu1 P1 120.98(8) . . ?
P1 Cu1 Fe1 57.86(2) . . ?
P1 Cu1 P2 112.83(3) . . ?
C1 N1 Cu1 129.2(2) . . ?
C1 N1 C5 116.7(3) . . ?
C5 N1 Cu1 114.0(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(4) . . ?
C2 C1 H1 118.3 . . ?
C36 Fe1 Cu1 58.14(9) . . ?
C36 Fe1 C39 68.79(14) . . ?
C36 Fe1 C43 136.94(16) . . ?
C36 Fe1 C44 176.48(17) . . ?
C36 Fe1 C45 143.14(15) . . ?
C37 Fe1 Cu1 71.09(11) . . ?
C37 Fe1 C36 41.37(14) . . ?
C37 Fe1 C38 40.49(16) . . ?
C37 Fe1 C39 68.21(17) . . ?
C37 Fe1 C40 68.49(16) . . ?
C37 Fe1 C43 177.95(17) . . ?
C37 Fe1 C44 141.33(17) . . ?
C37 Fe1 C45 114.40(16) . . ?
C38 Fe1 Cu1 111.55(12) . . ?
C38 Fe1 C36 68.98(15) . . ?
C38 Fe1 C39 40.43(17) . . ?
C38 Fe1 C40 68.06(17) . . ?
C38 Fe1 C43 139.25(17) . . ?
C38 Fe1 C44 111.85(17) . . ?
C38 Fe1 C45 112.02(16) . . ?
C39 Fe1 Cu1 126.89(11) . . ?
C39 Fe1 C43 110.37(17) . . ?
C39 Fe1 C44 109.47(16) . . ?
C39 Fe1 C45 137.16(15) . . ?
C40 Fe1 Cu1 93.28(10) . . ?
C40 Fe1 C36 40.93(14) . . ?
C40 Fe1 C39 40.36(15) . . ?
C40 Fe1 C43 109.45(17) . . ?
C40 Fe1 C44 135.84(17) . . ?
C40 Fe1 C45 175.92(15) . . ?
C41 Fe1 Cu1 55.25(9) . . ?
C41 Fe1 C36 113.37(12) . . ?
C41 Fe1 C37 112.95(15) . . ?
C41 Fe1 C38 139.32(16) . . ?
C41 Fe1 C39 177.79(14) . . ?
C41 Fe1 C40 141.65(14) . . ?
C41 Fe1 C43 68.52(14) . . ?
C41 Fe1 C44 68.41(14) . . ?
C41 Fe1 C45 40.75(13) . . ?
C42 Fe1 Cu1 68.95(9) . . ?
C42 Fe1 C36 111.12(14) . . ?
C42 Fe1 C37 139.98(14) . . ?
C42 Fe1 C38 179.36(16) . . ?
C42 Fe1 C39 138.96(17) . . ?
C42 Fe1 C40 111.57(15) . . ?
C42 Fe1 C41 41.28(13) . . ?
C42 Fe1 C43 40.25(14) . . ?
C42 Fe1 C44 68.01(16) . . ?
C42 Fe1 C45 68.31(15) . . ?
C43 Fe1 Cu1 109.20(12) . . ?
C43 Fe1 C44 40.29(17) . . ?
C43 Fe1 C45 67.66(17) . . ?
C44 Fe1 Cu1 123.63(11) . . ?
C45 Fe1 Cu1 90.45(10) . . ?
C45 Fe1 C44 40.12(16) . . ?
C12 P2 Cu1 116.42(12) . . ?
C12 P2 C18 103.26(16) . . ?
C18 P2 Cu1 111.04(11) . . ?
C36 P2 Cu1 116.56(11) . . ?
C36 P2 C12 102.54(16) . . ?
C36 P2 C18 105.60(15) . . ?
O1 Cl1 O2 108.5(3) . . ?
O1 Cl1 O4 110.7(3) . . ?
O3 Cl1 O1 108.9(3) . . ?
O3 Cl1 O2 112.9(4) . . ?
O3 Cl1 O4 108.1(3) . . ?
O4 Cl1 O2 107.8(2) . . ?
N3 N2 Cu1 144.7(2) . . ?
C6 N2 Cu1 112.1(2) . . ?
C6 N2 N3 102.7(2) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C24 P1 Cu1 113.48(11) . . ?
C24 P1 C30 105.41(15) . . ?
C30 P1 Cu1 120.25(11) . . ?
C41 P1 Cu1 112.52(10) . . ?
C41 P1 C24 102.69(15) . . ?
C41 P1 C30 100.37(14) . . ?
N2 N3 H3 125.0 . . ?
C7 N3 N2 109.9(3) . . ?
C7 N3 H3 125.0 . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
C7 N4 C6 103.2(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 121.9(3) . . ?
N2 C6 N4 114.7(3) . . ?
N2 C6 C5 119.9(3) . . ?
N4 C6 C5 125.4(3) . . ?
N3 C7 C8 124.1(3) . . ?
N4 C7 N3 109.4(3) . . ?
N4 C7 C8 126.4(3) . . ?
C7 C8 C9 110.0(3) . . ?
C7 C8 C10 107.6(3) . . ?
C7 C8 C11 108.9(3) . . ?
C9 C8 C10 109.8(4) . . ?
C11 C8 C9 110.8(4) . . ?
C11 C8 C10 109.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 122.5(3) . . ?
C13 C12 C17 118.7(3) . . ?
C17 C12 P2 118.8(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 P2 117.6(3) . . ?
C23 C18 P2 123.9(3) . . ?
C23 C18 C19 118.1(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.2(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 P1 117.2(3) . . ?
C29 C24 P1 124.6(3) . . ?
C29 C24 C25 118.1(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 119.9(4) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 P1 121.8(3) . . ?
C35 C30 P1 119.4(2) . . ?
C35 C30 C31 118.7(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.6(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
P2 C36 Fe1 121.40(16) . . ?
C37 C36 Fe1 69.18(19) . . ?
C37 C36 P2 124.8(3) . . ?
C40 C36 Fe1 69.52(19) . . ?
C40 C36 P2 128.6(3) . . ?
C40 C36 C37 106.3(3) . . ?
Fe1 C37 H37 125.9 . . ?
C36 C37 Fe1 69.45(18) . . ?
C36 C37 H37 125.9 . . ?
C38 C37 Fe1 69.8(2) . . ?
C38 C37 C36 108.2(3) . . ?
C38 C37 H37 125.9 . . ?
Fe1 C38 H38 125.8 . . ?
C37 C38 Fe1 69.7(2) . . ?
C37 C38 H38 125.8 . . ?
C39 C38 Fe1 70.0(2) . . ?
C39 C38 C37 108.4(3) . . ?
C39 C38 H38 125.8 . . ?
Fe1 C39 H39 125.9 . . ?
C38 C39 Fe1 69.6(2) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 Fe1 69.7(2) . . ?
C40 C39 C38 108.1(4) . . ?
C40 C39 H39 125.9 . . ?
Fe1 C40 H40 125.5 . . ?
C36 C40 Fe1 69.55(19) . . ?
C36 C40 H40 125.5 . . ?
C39 C40 Fe1 69.9(2) . . ?
C39 C40 C36 108.9(4) . . ?
C39 C40 H40 125.5 . . ?
P1 C41 Fe1 128.42(16) . . ?
C42 C41 Fe1 68.94(18) . . ?
C42 C41 P1 123.6(2) . . ?
C45 C41 Fe1 70.1(2) . . ?
C45 C41 P1 129.8(3) . . ?
C45 C41 C42 106.5(3) . . ?
Fe1 C42 H42 125.8 . . ?
C41 C42 Fe1 69.78(18) . . ?
C41 C42 H42 125.8 . . ?
C43 C42 Fe1 70.6(2) . . ?
C43 C42 C41 108.4(3) . . ?
C43 C42 H42 125.8 . . ?
Fe1 C43 H43 125.8 . . ?
C42 C43 Fe1 69.10(19) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.4(3) . . ?
C44 C43 Fe1 70.1(2) . . ?
C44 C43 H43 125.8 . . ?
Fe1 C44 H44 126.0 . . ?
C43 C44 Fe1 69.6(2) . . ?
C43 C44 H44 126.0 . . ?
C45 C44 Fe1 69.9(2) . . ?
C45 C44 C43 108.0(3) . . ?
C45 C44 H44 126.0 . . ?
Fe1 C45 H45 125.7 . . ?
C41 C45 Fe1 69.11(19) . . ?
C41 C45 H45 125.7 . . ?
C44 C45 Fe1 70.0(2) . . ?
C44 C45 C41 108.6(3) . . ?
C44 C45 H45 125.7 . . ?
Cl2 C46 H46A 108.6 . . ?
Cl2 C46 H46B 108.6 . . ?
Cl3 C46 Cl2 114.7(4) . . ?
Cl3 C46 H46A 108.6 . . ?
Cl3 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 173.3(3) . . . . ?
Cu1 N1 C5 C4 -175.2(3) . . . . ?
Cu1 N1 C5 C6 1.1(4) . . . . ?
Cu1 P2 C12 C13 -160.4(3) . . . . ?
Cu1 P2 C12 C17 20.0(3) . . . . ?
Cu1 P2 C18 C19 58.4(3) . . . . ?
Cu1 P2 C18 C23 -114.2(4) . . . . ?
Cu1 P2 C36 Fe1 -38.8(2) . . . . ?
Cu1 P2 C36 C37 46.5(3) . . . . ?
Cu1 P2 C36 C40 -126.6(3) . . . . ?
Cu1 N2 N3 C7 -170.8(3) . . . . ?
Cu1 N2 C6 N4 174.8(2) . . . . ?
Cu1 N2 C6 C5 -2.3(4) . . . . ?
Cu1 P1 C24 C25 34.3(3) . . . . ?
Cu1 P1 C24 C29 -144.3(3) . . . . ?
Cu1 P1 C30 C31 -156.9(3) . . . . ?
Cu1 P1 C30 C35 19.7(3) . . . . ?
Cu1 P1 C41 Fe1 -32.8(2) . . . . ?
Cu1 P1 C41 C42 55.8(3) . . . . ?
Cu1 P1 C41 C45 -128.3(3) . . . . ?
N1 C1 C2 C3 1.8(6) . . . . ?
N1 C5 C6 N2 0.8(5) . . . . ?
N1 C5 C6 N4 -176.0(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 N1 C5 C6 177.0(3) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
Fe1 C36 C37 C38 -59.2(2) . . . . ?
Fe1 C36 C40 C39 59.0(3) . . . . ?
Fe1 C37 C38 C39 -59.5(3) . . . . ?
Fe1 C38 C39 C40 -59.2(3) . . . . ?
Fe1 C39 C40 C36 -58.8(2) . . . . ?
Fe1 C41 C42 C43 -60.3(2) . . . . ?
Fe1 C41 C45 C44 59.0(3) . . . . ?
Fe1 C42 C43 C44 -59.3(3) . . . . ?
Fe1 C43 C44 C45 -59.5(3) . . . . ?
Fe1 C44 C45 C41 -58.5(2) . . . . ?
P2 C12 C13 C14 -179.0(3) . . . . ?
P2 C12 C17 C16 178.8(3) . . . . ?
P2 C18 C19 C20 -174.7(3) . . . . ?
P2 C18 C23 C22 174.5(4) . . . . ?
P2 C36 C37 Fe1 -114.5(2) . . . . ?
P2 C36 C37 C38 -173.7(2) . . . . ?
P2 C36 C40 Fe1 114.4(3) . . . . ?
P2 C36 C40 C39 173.5(3) . . . . ?
N2 N3 C7 N4 -0.6(4) . . . . ?
N2 N3 C7 C8 178.4(3) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
P1 C24 C25 C26 -179.6(3) . . . . ?
P1 C24 C29 C28 178.2(3) . . . . ?
P1 C30 C31 C32 177.7(3) . . . . ?
P1 C30 C35 C34 -176.5(3) . . . . ?
P1 C41 C42 Fe1 -122.9(2) . . . . ?
P1 C41 C42 C43 176.7(2) . . . . ?
P1 C41 C45 Fe1 124.0(3) . . . . ?
P1 C41 C45 C44 -177.0(3) . . . . ?
N3 N2 C6 N4 0.6(4) . . . . ?
N3 N2 C6 C5 -176.6(3) . . . . ?
N3 C7 C8 C9 42.5(5) . . . . ?
N3 C7 C8 C10 -77.1(4) . . . . ?
N3 C7 C8 C11 164.1(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 -175.6(4) . . . . ?
N4 C7 C8 C9 -138.7(4) . . . . ?
N4 C7 C8 C10 101.7(4) . . . . ?
N4 C7 C8 C11 -17.1(5) . . . . ?
C4 C5 C6 N2 177.2(4) . . . . ?
C4 C5 C6 N4 0.4(6) . . . . ?
C5 N1 C1 C2 -1.8(5) . . . . ?
C6 N2 N3 C7 0.0(3) . . . . ?
C6 N4 C7 N3 0.9(4) . . . . ?
C6 N4 C7 C8 -178.1(3) . . . . ?
C7 N4 C6 N2 -0.9(4) . . . . ?
C7 N4 C6 C5 176.0(3) . . . . ?
C12 P2 C18 C19 -67.1(3) . . . . ?
C12 P2 C18 C23 120.3(4) . . . . ?
C12 P2 C36 Fe1 89.6(2) . . . . ?
C12 P2 C36 C37 174.9(3) . . . . ?
C12 P2 C36 C40 1.7(3) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C12 C17 C16 -0.9(5) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C12 0.7(6) . . . . ?
C17 C12 C13 C14 0.6(6) . . . . ?
C18 P2 C12 C13 -38.4(3) . . . . ?
C18 P2 C12 C17 141.9(3) . . . . ?
C18 P2 C36 Fe1 -162.56(19) . . . . ?
C18 P2 C36 C37 -77.3(3) . . . . ?
C18 P2 C36 C40 109.6(3) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C18 C23 C22 1.9(7) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C21 C22 C23 C18 -0.7(9) . . . . ?
C23 C18 C19 C20 -1.6(6) . . . . ?
C24 P1 C30 C31 73.4(3) . . . . ?
C24 P1 C30 C35 -110.0(3) . . . . ?
C24 P1 C41 Fe1 89.6(2) . . . . ?
C24 P1 C41 C42 178.2(3) . . . . ?
C24 P1 C41 C45 -5.9(3) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C24 1.2(7) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C30 P1 C24 C25 167.9(3) . . . . ?
C30 P1 C24 C29 -10.7(4) . . . . ?
C30 P1 C41 Fe1 -161.8(2) . . . . ?
C30 P1 C41 C42 -73.2(3) . . . . ?
C30 P1 C41 C45 102.6(3) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C31 C30 C35 C34 0.2(6) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C30 -0.8(6) . . . . ?
C35 C30 C31 C32 1.1(5) . . . . ?
C36 P2 C12 C13 71.2(3) . . . . ?
C36 P2 C12 C17 -108.5(3) . . . . ?
C36 P2 C18 C19 -174.4(3) . . . . ?
C36 P2 C18 C23 13.0(4) . . . . ?
C36 C37 C38 Fe1 59.0(2) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C36 C40 Fe1 -59.7(2) . . . . ?
C37 C36 C40 C39 -0.7(4) . . . . ?
C37 C38 C39 Fe1 59.3(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 Fe1 59.2(3) . . . . ?
C38 C39 C40 C36 0.4(4) . . . . ?
C40 C36 C37 Fe1 59.9(2) . . . . ?
C40 C36 C37 C38 0.7(4) . . . . ?
C41 P1 C24 C25 -87.4(3) . . . . ?
C41 P1 C24 C29 94.0(3) . . . . ?
C41 P1 C30 C31 -33.0(3) . . . . ?
C41 P1 C30 C35 143.6(3) . . . . ?
C41 C42 C43 Fe1 59.8(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C41 C45 Fe1 -59.6(2) . . . . ?
C42 C41 C45 C44 -0.6(4) . . . . ?
C42 C43 C44 Fe1 58.7(3) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C43 C44 C45 Fe1 59.4(3) . . . . ?
C43 C44 C45 C41 0.9(4) . . . . ?
C45 C41 C42 Fe1 60.4(2) . . . . ?
C45 C41 C42 C43 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
