# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hfp-zjj-fc-cu
_database_code_depnum_ccdc_archive 'CCDC 2205234'
loop_
_audit_author_name
_audit_author_address
JingJingZhong
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 Cu Fe N2 O P2, N O3'
_chemical_formula_sum            'C48 H41 Cu Fe N3 O4 P2'
_chemical_formula_weight         905.17
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.7163(2)
_cell_length_b                   20.0068(3)
_cell_length_c                   16.7064(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.2340(10)
_cell_angle_gamma                90
_cell_volume                     4328.65(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16955
_cell_measurement_temperature    295.76(10)
_cell_measurement_theta_max      76.3150
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    4.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.487
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.76(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    113.00 138.00   0.50    0.78    --  108.56 124.00-137.00   50
  2  ω    102.00 128.00   0.50    0.78    --  108.56 125.00 -30.00   52
  3  ω    152.00 178.00   0.50    0.78    --  108.56 125.00 -30.00   52
  4  ω    112.00 178.00   0.50    0.78    --  108.56  45.00  30.00  132
  5  ω    -27.00  28.00   0.50    0.19    --  -47.12  19.00  90.00  110
  6  ω    -47.00 -17.00   0.50    0.78    --  -88.50  45.00 -30.00   60
  7  ω    -50.00 -16.00   0.50    0.78    --  -88.50  45.00   0.00   68
  8  ω    -49.00 -19.00   0.50    0.78    --  -88.50  45.00  30.00   60
  9  ω    -49.00 -16.00   0.50    0.78    --  -88.50  45.00  90.00   66
 10  ω    -51.00 -16.00   0.50    0.78    --  -88.50  45.00  60.00   70
 11  ω    -27.00  24.00   0.50    0.19    --  -47.12  19.00-180.00  102
 12  ω    -83.00 -38.00   0.50    0.19    --  -47.12 124.00-137.00   90
 13  ω    -74.00 -49.00   0.50    0.78    --  -88.50 124.00-137.00   50
 14  ω    -87.00 -62.00   0.50    0.78    --  -88.50 146.00  27.00   50
 15  ω   -142.00 -81.00   0.50    0.78    --  -88.50-146.00 -22.00  122
 16  ω   -115.00 -89.00   0.50    0.19    --  -47.12-125.00-180.00   52
 17  ω   -118.00 -92.00   0.50    0.19    --  -47.12-146.00 -22.00   52
 18  ω   -141.00-116.00   0.50    0.78    --  -88.50-124.00 143.00   50
 19  ω   -138.00 -84.00   0.50    0.78    --  -88.50 -94.00 150.00  108
 20  ω    -98.00 -73.00   0.50    0.78    --  -88.50 -30.00  30.00   50
 21  ω   -150.00-123.00   0.50    0.78    --  -88.50 -30.00  30.00   54
 22  ω   -118.00 -68.00   0.50    0.19    --  -47.12 -57.00-180.00  100
 23  ω    -65.00 -39.00   0.50    0.19    --  -47.12 -57.00-180.00   52
 24  ω     53.00  78.00   0.50    0.19    --   47.12-146.00 -22.00   50
 25  ω     36.00 111.00   0.50    0.78    --  108.56-125.00-180.00  150
 26  ω     46.00 126.00   0.50    0.78    --  108.56-146.00 -22.00  160
 27  ω     70.00  97.00   0.50    0.78    --  108.56 -94.00-180.00   54
 28  ω     48.00 103.00   0.50    0.78    --  108.56 -94.00 -30.00  110
 29  ω     40.00  65.00   0.50    0.19    --   47.12-124.00 143.00   50
 30  ω     36.00 108.00   0.50    0.78    --  108.56-124.00 143.00  144
 31  ω     58.00  84.00   0.50    0.78    --  108.56 -94.00 150.00   52
 32  ω     37.00  71.00   0.50    0.78    --  108.56 -61.00 120.00   68
 33  ω     39.00  70.00   0.50    0.78    --  108.56 -61.00 150.00   62
 34  ω     46.00  71.00   0.50    0.78    --  108.56 -61.00 -90.00   50
 35  ω    -21.00  27.00   0.50    0.19    --   47.12 -19.00-150.00   96
 36  ω     38.00  65.00   0.50    0.78    --  108.56 -61.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0066803000
_diffrn_orient_matrix_UB_12      0.0767860000
_diffrn_orient_matrix_UB_13      0.0026913000
_diffrn_orient_matrix_UB_21      0.1174343000
_diffrn_orient_matrix_UB_22      0.0048322000
_diffrn_orient_matrix_UB_23      0.0180835000
_diffrn_orient_matrix_UB_31      -0.0179571000
_diffrn_orient_matrix_UB_32      0.0030611000
_diffrn_orient_matrix_UB_33      -0.0959195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7214
_reflns_number_total             8544
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.088
_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)+(0.0651P)²+2.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31525(3) 0.55684(2) 0.30556(2) 0.04347(12) Uani 1 1 d . . . . .
Fe1 Fe 0.01807(5) 0.41638(3) 0.29415(3) 0.07213(19) Uani 1 1 d . . . . .
P1 P 0.25286(5) 0.63697(4) 0.37399(4) 0.04410(16) Uani 1 1 d . . . . .
P2 P 0.32800(6) 0.56994(3) 0.17663(4) 0.04645(17) Uani 1 1 d . . . . .
O1 O 0.46385(14) 0.55269(10) 0.41174(11) 0.0530(5) Uani 1 1 d . . . . .
N1 N 0.31022(18) 0.46373(12) 0.35892(13) 0.0492(5) Uani 1 1 d . . . . .
N2 N 0.39324(18) 0.45463(12) 0.43312(14) 0.0505(5) Uani 1 1 d . . . . .
H2 H 0.3999 0.4187 0.4627 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2929(2) 0.61731(15) 0.48723(16) 0.0490(6) Uani 1 1 d . . . . .
C2 C 0.3568(3) 0.65867(19) 0.54888(19) 0.0713(9) Uani 1 1 d . . . . .
H2A H 0.3743 0.7007 0.5342 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3947(4) 0.6374(2) 0.6325(2) 0.0934(13) Uani 1 1 d . . . . .
H3 H 0.4373 0.6655 0.6737 0.112 Uiso 1 1 calc R U . . .
C4 C 0.3700(4) 0.5754(2) 0.6548(2) 0.0851(12) Uani 1 1 d . . . . .
H4 H 0.3966 0.5613 0.7109 0.102 Uiso 1 1 calc R U . . .
C5 C 0.3061(3) 0.5344(2) 0.5948(2) 0.0739(10) Uani 1 1 d . . . . .
H5 H 0.2882 0.4926 0.6100 0.089 Uiso 1 1 calc R U . . .
C6 C 0.2682(3) 0.55526(16) 0.51161(19) 0.0594(7) Uani 1 1 d . . . . .
H6 H 0.2251 0.5270 0.4710 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1139(2) 0.65069(15) 0.34236(17) 0.0499(6) Uani 1 1 d . . . . .
C8 C 0.0589(3) 0.65161(18) 0.3990(2) 0.0647(8) Uani 1 1 d . . . . .
H8 H 0.0934 0.6459 0.4566 0.078 Uiso 1 1 calc R U . . .
C9 C -0.0458(3) 0.6609(2) 0.3703(3) 0.0819(11) Uani 1 1 d . . . . .
H9 H -0.0821 0.6617 0.4085 0.098 Uiso 1 1 calc R U . . .
C10 C -0.0967(3) 0.6690(3) 0.2863(3) 0.0935(13) Uani 1 1 d . . . . .
H10 H -0.1678 0.6752 0.2674 0.112 Uiso 1 1 calc R U . . .
C11 C -0.0445(3) 0.6680(3) 0.2284(3) 0.0902(13) Uani 1 1 d . . . . .
H11 H -0.0800 0.6736 0.1709 0.108 Uiso 1 1 calc R U . . .
C12 C 0.0610(2) 0.6587(2) 0.2569(2) 0.0685(9) Uani 1 1 d . . . . .
H12 H 0.0967 0.6578 0.2183 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3068(2) 0.71977(15) 0.37048(16) 0.0536(7) Uani 1 1 d . . . . .
C14 C 0.2547(3) 0.77831(18) 0.3721(2) 0.0750(10) Uani 1 1 d . . . . .
H14 H 0.1879 0.7770 0.3745 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3024(4) 0.8396(2) 0.3702(3) 0.0964(15) Uani 1 1 d . . . . .
H15 H 0.2670 0.8792 0.3703 0.116 Uiso 1 1 calc R U . . .
C16 C 0.4015(4) 0.8416(2) 0.3682(3) 0.0979(15) Uani 1 1 d . . . . .
H16 H 0.4332 0.8825 0.3674 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4537(4) 0.7839(3) 0.3675(3) 0.0945(13) Uani 1 1 d . . . . .
H17 H 0.5210 0.7855 0.3664 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4068(3) 0.7233(2) 0.3683(2) 0.0736(9) Uani 1 1 d . . . . .
H18 H 0.4427 0.6841 0.3673 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4393(2) 0.61869(15) 0.17516(17) 0.0521(7) Uani 1 1 d . . . . .
C20 C 0.5248(2) 0.6204(2) 0.2479(2) 0.0687(9) Uani 1 1 d . . . . .
H20 H 0.5248 0.5957 0.2951 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6099(3) 0.6581(3) 0.2512(2) 0.0903(13) Uani 1 1 d . . . . .
H21 H 0.6667 0.6590 0.3006 0.108 Uiso 1 1 calc R U . . .
C22 C 0.6115(3) 0.6946(2) 0.1813(2) 0.0842(12) Uani 1 1 d . . . . .
H22 H 0.6690 0.7203 0.1839 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5288(3) 0.6929(2) 0.1087(2) 0.0729(10) Uani 1 1 d . . . . .
H23 H 0.5303 0.7168 0.0613 0.088 Uiso 1 1 calc R U . . .
C24 C 0.4426(2) 0.65571(17) 0.10516(19) 0.0600(8) Uani 1 1 d . . . . .
H24 H 0.3861 0.6553 0.0556 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3265(3) 0.49620(16) 0.11079(18) 0.0594(7) Uani 1 1 d . . . . .
C26 C 0.3019(4) 0.43617(18) 0.1351(3) 0.0813(11) Uani 1 1 d . . . . .
H26 H 0.2924 0.4323 0.1875 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2901(4) 0.3796(2) 0.0841(3) 0.0918(13) Uani 1 1 d . U . . .
H27 H 0.2711 0.3391 0.1020 0.110 Uiso 1 1 calc R U . . .
C28 C 0.3062(4) 0.3835(2) 0.0094(3) 0.0989(14) Uani 1 1 d . U . . .
H28 H 0.2962 0.3463 -0.0257 0.119 Uiso 1 1 calc R U . . .
C29 C 0.3378(6) 0.4432(3) -0.0147(3) 0.135(2) Uani 1 1 d . U . . .
H29 H 0.3532 0.4457 -0.0648 0.162 Uiso 1 1 calc R U . . .
C30 C 0.3469(6) 0.4994(2) 0.0351(3) 0.1218(19) Uani 1 1 d . U . . .
H30 H 0.3668 0.5398 0.0177 0.146 Uiso 1 1 calc R U . . .
C31 C 0.2156(2) 0.61651(15) 0.11130(16) 0.0509(6) Uani 1 1 d . . . . .
C32 C 0.1238(3) 0.58264(19) 0.0706(2) 0.0688(9) Uani 1 1 d . . . . .
H32 H 0.1227 0.5362 0.0706 0.083 Uiso 1 1 calc R U . . .
C33 C 0.0341(3) 0.6178(2) 0.0301(2) 0.0842(11) Uani 1 1 d . . . . .
H33 H -0.0271 0.5948 0.0043 0.101 Uiso 1 1 calc R U . . .
C34 C 0.0347(4) 0.6853(3) 0.0276(2) 0.0911(14) Uani 1 1 d . . . . .
H34 H -0.0258 0.7085 -0.0002 0.109 Uiso 1 1 calc R U . . .
C35 C 0.1242(4) 0.7196(2) 0.0659(3) 0.0840(12) Uani 1 1 d . . . . .
H35 H 0.1247 0.7660 0.0628 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2145(3) 0.68532(17) 0.1096(2) 0.0633(8) Uani 1 1 d . . . . .
H36 H 0.2743 0.7090 0.1377 0.076 Uiso 1 1 calc R U . . .
C37 C 0.0509(4) 0.4178(3) 0.4228(2) 0.0902(14) Uani 1 1 d . . . . .
H37 H 0.1162 0.4221 0.4630 0.108 Uiso 1 1 calc R U . . .
C38 C 0.0039(4) 0.3591(3) 0.3901(2) 0.0937(14) Uani 1 1 d . . . . .
H38 H 0.0317 0.3166 0.4044 0.112 Uiso 1 1 calc R U . . .
C39 C -0.0938(4) 0.3735(4) 0.3312(3) 0.1109(18) Uani 1 1 d . U . . .
H39 H -0.1418 0.3424 0.3002 0.133 Uiso 1 1 calc R U . . .
C40 C -0.1059(5) 0.4423(4) 0.3276(4) 0.130(2) Uani 1 1 d . U . . .
H40 H -0.1625 0.4662 0.2935 0.155 Uiso 1 1 calc R U . . .
C41 C -0.0141(5) 0.4689(3) 0.3865(4) 0.1085(16) Uani 1 1 d . . . . .
H41 H -0.0006 0.5140 0.3985 0.130 Uiso 1 1 calc R U . . .
C42 C -0.0025(4) 0.3862(3) 0.1729(3) 0.1086(17) Uani 1 1 d . U . . .
H42 H -0.0560 0.3601 0.1385 0.130 Uiso 1 1 calc R U . . .
C43 C 0.0910(4) 0.3613(2) 0.2295(3) 0.0901(13) Uani 1 1 d . U . . .
H43 H 0.1096 0.3166 0.2398 0.108 Uiso 1 1 calc R U . . .
C44 C 0.1520(3) 0.41816(17) 0.26831(19) 0.0642(8) Uani 1 1 d . . . . .
C45 C 0.0927(3) 0.4764(2) 0.2345(2) 0.0712(9) Uani 1 1 d . . . . .
H45 H 0.1134 0.5204 0.2485 0.085 Uiso 1 1 calc R U . . .
C46 C -0.0027(3) 0.4560(3) 0.1763(2) 0.0946(14) Uani 1 1 d . U . . .
H46 H -0.0561 0.4839 0.1457 0.114 Uiso 1 1 calc R U . . .
C47 C 0.2490(3) 0.41388(16) 0.33676(19) 0.0589(7) Uani 1 1 d . . . . .
H47 H 0.2675 0.3736 0.3656 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4615(2) 0.50366(15) 0.45609(16) 0.0479(6) Uani 1 1 d . . . . .
O2 O 0.3139(3) 0.36955(18) 0.53333(19) 0.1191(13) Uani 1 1 d . . . . .
O3 O 0.3061(4) 0.2859(2) 0.4565(3) 0.158(2) Uani 1 1 d . U . . .
O4 O 0.2298(3) 0.28417(15) 0.5475(2) 0.1108(11) Uani 1 1 d . . . . .
N3 N 0.2829(3) 0.31307(17) 0.5120(2) 0.0770(8) Uani 1 1 d . . . . .


_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 P1 2.2923(8) . ?
Cu1 P2 2.2331(7) . ?
Cu1 O1 2.2194(18) . ?
Cu1 N1 2.076(2) . ?
Fe1 C37 2.046(4) . ?
Fe1 C38 2.032(4) . ?
Fe1 C39 2.025(4) . ?
Fe1 C40 2.024(5) . ?
Fe1 C41 2.032(5) . ?
Fe1 C42 2.042(4) . ?
Fe1 C43 2.023(4) . ?
Fe1 C44 2.021(3) . ?
Fe1 C45 2.038(3) . ?
Fe1 C46 2.053(4) . ?
P1 C1 1.830(3) . ?
P1 C7 1.823(3) . ?
P1 C13 1.823(3) . ?
P2 C19 1.818(3) . ?
P2 C25 1.836(3) . ?
P2 C31 1.824(3) . ?
O1 C48 1.236(3) . ?
N1 N2 1.392(3) . ?
N1 C47 1.277(4) . ?
N2 H2 0.8600 . ?
N2 C48 1.323(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.383(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 C12 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(5) . ?
C13 C18 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C24 1.398(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(5) . ?
C25 C30 1.383(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.340(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(5) . ?
C31 C36 1.377(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.351(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.365(6) . ?
C37 C41 1.361(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.406(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.422(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.410(7) . ?
C42 C46 1.398(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.434(5) . ?
C44 C45 1.427(5) . ?
C44 C47 1.443(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.409(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C48 1.506(5) 3_666 ?
O2 N3 1.218(4) . ?
O3 N3 1.204(4) . ?
O4 N3 1.226(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 124.04(3) . . ?
O1 Cu1 P1 91.32(6) . . ?
O1 Cu1 P2 115.61(5) . . ?
N1 Cu1 P1 110.04(7) . . ?
N1 Cu1 P2 122.94(7) . . ?
N1 Cu1 O1 76.99(8) . . ?
C37 Fe1 C46 156.2(2) . . ?
C38 Fe1 C37 39.09(17) . . ?
C38 Fe1 C41 65.9(2) . . ?
C38 Fe1 C42 126.7(2) . . ?
C38 Fe1 C45 155.83(16) . . ?
C38 Fe1 C46 162.80(17) . . ?
C39 Fe1 C37 67.12(17) . . ?
C39 Fe1 C38 40.57(19) . . ?
C39 Fe1 C41 67.1(2) . . ?
C39 Fe1 C42 107.88(19) . . ?
C39 Fe1 C45 162.2(2) . . ?
C39 Fe1 C46 125.25(19) . . ?
C40 Fe1 C37 67.7(2) . . ?
C40 Fe1 C38 67.6(2) . . ?
C40 Fe1 C39 40.0(2) . . ?
C40 Fe1 C41 41.0(2) . . ?
C40 Fe1 C42 119.7(3) . . ?
C40 Fe1 C45 125.9(3) . . ?
C40 Fe1 C46 107.6(2) . . ?
C41 Fe1 C37 39.0(2) . . ?
C41 Fe1 C42 155.9(3) . . ?
C41 Fe1 C45 109.7(2) . . ?
C41 Fe1 C46 122.2(3) . . ?
C42 Fe1 C37 163.1(2) . . ?
C42 Fe1 C46 39.9(2) . . ?
C43 Fe1 C37 126.3(2) . . ?
C43 Fe1 C38 107.8(2) . . ?
C43 Fe1 C39 119.3(2) . . ?
C43 Fe1 C40 153.5(3) . . ?
C43 Fe1 C41 163.0(2) . . ?
C43 Fe1 C42 40.6(2) . . ?
C43 Fe1 C45 69.14(17) . . ?
C43 Fe1 C46 68.6(2) . . ?
C44 Fe1 C37 108.86(17) . . ?
C44 Fe1 C38 120.57(18) . . ?
C44 Fe1 C39 155.0(2) . . ?
C44 Fe1 C40 163.7(3) . . ?
C44 Fe1 C41 126.39(19) . . ?
C44 Fe1 C42 68.38(17) . . ?
C44 Fe1 C43 41.54(14) . . ?
C44 Fe1 C45 41.17(15) . . ?
C44 Fe1 C46 68.71(16) . . ?
C45 Fe1 C37 122.24(15) . . ?
C45 Fe1 C42 67.48(17) . . ?
C45 Fe1 C46 40.28(14) . . ?
C1 P1 Cu1 109.32(9) . . ?
C7 P1 Cu1 119.16(9) . . ?
C7 P1 C1 105.15(12) . . ?
C7 P1 C13 104.51(14) . . ?
C13 P1 Cu1 113.40(10) . . ?
C13 P1 C1 103.98(13) . . ?
C19 P2 Cu1 114.13(9) . . ?
C19 P2 C25 105.45(14) . . ?
C19 P2 C31 105.42(13) . . ?
C25 P2 Cu1 119.64(10) . . ?
C31 P2 Cu1 108.52(8) . . ?
C31 P2 C25 102.22(14) . . ?
C48 O1 Cu1 108.08(17) . . ?
N2 N1 Cu1 111.51(17) . . ?
C47 N1 Cu1 133.4(2) . . ?
C47 N1 N2 115.0(2) . . ?
N1 N2 H2 121.5 . . ?
C48 N2 N1 117.0(2) . . ?
C48 N2 H2 121.5 . . ?
C2 C1 P1 122.8(2) . . ?
C6 C1 P1 118.6(2) . . ?
C6 C1 C2 118.3(3) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.1(4) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 P1 123.7(2) . . ?
C12 C7 P1 117.4(2) . . ?
C12 C7 C8 118.8(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 123.6(3) . . ?
C14 C13 C18 118.8(3) . . ?
C18 C13 P1 117.6(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 P2 118.3(2) . . ?
C20 C19 C24 118.0(3) . . ?
C24 C19 P2 123.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P2 119.4(2) . . ?
C26 C25 C30 117.6(3) . . ?
C30 C25 P2 123.0(3) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 119.6(2) . . ?
C36 C31 P2 121.6(3) . . ?
C36 C31 C32 118.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
Fe1 C37 H37 125.9 . . ?
C38 C37 Fe1 69.9(2) . . ?
C38 C37 H37 125.8 . . ?
C41 C37 Fe1 70.0(3) . . ?
C41 C37 H37 125.8 . . ?
C41 C37 C38 108.3(5) . . ?
Fe1 C38 H38 125.4 . . ?
C37 C38 Fe1 71.0(2) . . ?
C37 C38 H38 125.7 . . ?
C37 C38 C39 108.6(5) . . ?
C39 C38 Fe1 69.4(2) . . ?
C39 C38 H38 125.7 . . ?
Fe1 C39 H39 125.6 . . ?
C38 C39 Fe1 70.0(2) . . ?
C38 C39 H39 126.0 . . ?
C40 C39 Fe1 70.0(3) . . ?
C40 C39 C38 107.9(5) . . ?
C40 C39 H39 126.0 . . ?
Fe1 C40 H40 124.8 . . ?
C39 C40 Fe1 70.0(3) . . ?
C39 C40 H40 127.0 . . ?
C39 C40 C41 106.0(5) . . ?
C41 C40 Fe1 69.8(3) . . ?
C41 C40 H40 127.0 . . ?
Fe1 C41 H41 125.9 . . ?
C37 C41 Fe1 71.1(3) . . ?
C37 C41 C40 109.2(6) . . ?
C37 C41 H41 125.4 . . ?
C40 C41 Fe1 69.2(3) . . ?
C40 C41 H41 125.4 . . ?
Fe1 C42 H42 127.1 . . ?
C43 C42 Fe1 69.0(2) . . ?
C43 C42 H42 125.1 . . ?
C46 C42 Fe1 70.5(2) . . ?
C46 C42 H42 125.1 . . ?
C46 C42 C43 109.8(4) . . ?
Fe1 C43 H43 125.4 . . ?
C42 C43 Fe1 70.4(3) . . ?
C42 C43 H43 126.6 . . ?
C42 C43 C44 106.8(4) . . ?
C44 C43 Fe1 69.2(2) . . ?
C44 C43 H43 126.6 . . ?
C43 C44 Fe1 69.3(2) . . ?
C43 C44 C47 124.0(4) . . ?
C45 C44 Fe1 70.1(2) . . ?
C45 C44 C43 107.3(4) . . ?
C45 C44 C47 128.2(3) . . ?
C47 C44 Fe1 119.7(2) . . ?
Fe1 C45 H45 126.5 . . ?
C44 C45 Fe1 68.77(18) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 Fe1 70.4(2) . . ?
C46 C45 C44 108.4(4) . . ?
C46 C45 H45 125.8 . . ?
Fe1 C46 H46 126.5 . . ?
C42 C46 Fe1 69.6(2) . . ?
C42 C46 C45 107.7(4) . . ?
C42 C46 H46 126.2 . . ?
C45 C46 Fe1 69.3(2) . . ?
C45 C46 H46 126.2 . . ?
N1 C47 C44 122.0(3) . . ?
N1 C47 H47 119.0 . . ?
C44 C47 H47 119.0 . . ?
O1 C48 N2 124.8(2) . . ?
O1 C48 C48 120.8(3) . 3_666 ?
N2 C48 C48 114.4(3) . 3_666 ?
O2 N3 O4 120.1(4) . . ?
O3 N3 O2 119.3(4) . . ?
O3 N3 O4 120.6(4) . . ?

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 C1 C2 117.0(3) . . . . ?
Cu1 P1 C1 C6 -55.4(2) . . . . ?
Cu1 P1 C7 C8 128.6(3) . . . . ?
Cu1 P1 C7 C12 -49.5(3) . . . . ?
Cu1 P1 C13 C14 150.7(2) . . . . ?
Cu1 P1 C13 C18 -31.0(3) . . . . ?
Cu1 P2 C19 C20 25.6(3) . . . . ?
Cu1 P2 C19 C24 -153.1(2) . . . . ?
Cu1 P2 C25 C26 10.2(4) . . . . ?
Cu1 P2 C25 C30 -171.7(4) . . . . ?
Cu1 P2 C31 C32 -83.9(2) . . . . ?
Cu1 P2 C31 C36 87.7(2) . . . . ?
Cu1 O1 C48 N2 14.2(3) . . . . ?
Cu1 O1 C48 C48 -164.8(3) . . . 3_666 ?
Cu1 N1 N2 C48 -1.9(3) . . . . ?
Cu1 N1 C47 C44 -10.5(5) . . . . ?
Fe1 C37 C38 C39 -59.5(3) . . . . ?
Fe1 C37 C41 C40 58.9(3) . . . . ?
Fe1 C38 C39 C40 -59.9(3) . . . . ?
Fe1 C39 C40 C41 -60.9(3) . . . . ?
Fe1 C40 C41 C37 -60.0(3) . . . . ?
Fe1 C42 C43 C44 -59.9(2) . . . . ?
Fe1 C42 C46 C45 59.0(3) . . . . ?
Fe1 C43 C44 C45 -60.0(2) . . . . ?
Fe1 C43 C44 C47 112.6(3) . . . . ?
Fe1 C44 C45 C46 -59.5(3) . . . . ?
Fe1 C44 C47 N1 -109.5(3) . . . . ?
Fe1 C45 C46 C42 -59.2(3) . . . . ?
P1 C1 C2 C3 -172.1(3) . . . . ?
P1 C1 C6 C5 172.4(3) . . . . ?
P1 C7 C8 C9 -178.7(3) . . . . ?
P1 C7 C12 C11 178.8(3) . . . . ?
P1 C13 C14 C15 179.2(3) . . . . ?
P1 C13 C18 C17 -178.5(3) . . . . ?
P2 C19 C20 C21 -178.0(3) . . . . ?
P2 C19 C24 C23 178.6(3) . . . . ?
P2 C25 C26 C27 174.0(4) . . . . ?
P2 C25 C30 C29 -175.6(5) . . . . ?
P2 C31 C32 C33 171.4(3) . . . . ?
P2 C31 C36 C35 -173.5(2) . . . . ?
N1 N2 C48 O1 -9.3(4) . . . . ?
N1 N2 C48 C48 169.7(3) . . . 3_666 ?
N2 N1 C47 C44 171.3(3) . . . . ?
C1 P1 C7 C8 5.7(3) . . . . ?
C1 P1 C7 C12 -172.4(3) . . . . ?
C1 P1 C13 C14 -90.7(3) . . . . ?
C1 P1 C13 C18 87.6(3) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C7 P1 C1 C2 -113.9(3) . . . . ?
C7 P1 C1 C6 73.6(3) . . . . ?
C7 P1 C13 C14 19.4(3) . . . . ?
C7 P1 C13 C18 -162.4(2) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C12 C7 C8 C9 -0.6(5) . . . . ?
C13 P1 C1 C2 -4.4(3) . . . . ?
C13 P1 C1 C6 -176.8(2) . . . . ?
C13 P1 C7 C8 -103.5(3) . . . . ?
C13 P1 C7 C12 78.4(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C19 P2 C25 C26 140.4(3) . . . . ?
C19 P2 C25 C30 -41.5(5) . . . . ?
C19 P2 C31 C32 153.5(2) . . . . ?
C19 P2 C31 C36 -35.0(3) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
C25 P2 C19 C20 -107.7(3) . . . . ?
C25 P2 C19 C24 73.6(3) . . . . ?
C25 P2 C31 C32 43.4(3) . . . . ?
C25 P2 C31 C36 -145.0(2) . . . . ?
C25 C26 C27 C28 1.9(7) . . . . ?
C26 C25 C30 C29 2.6(9) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C27 C28 C29 C30 -3.8(10) . . . . ?
C28 C29 C30 C25 1.4(11) . . . . ?
C30 C25 C26 C27 -4.2(7) . . . . ?
C31 P2 C19 C20 144.6(3) . . . . ?
C31 P2 C19 C24 -34.1(3) . . . . ?
C31 P2 C25 C26 -109.6(3) . . . . ?
C31 P2 C25 C30 68.5(4) . . . . ?
C31 C32 C33 C34 1.6(6) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C36 -1.7(6) . . . . ?
C34 C35 C36 C31 2.9(5) . . . . ?
C36 C31 C32 C33 -0.4(5) . . . . ?
C37 C38 C39 Fe1 60.5(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C37 C41 Fe1 -59.6(3) . . . . ?
C38 C37 C41 C40 -0.7(5) . . . . ?
C38 C39 C40 Fe1 60.0(3) . . . . ?
C38 C39 C40 C41 -0.9(5) . . . . ?
C39 C40 C41 Fe1 61.0(4) . . . . ?
C39 C40 C41 C37 1.0(6) . . . . ?
C41 C37 C38 Fe1 59.6(3) . . . . ?
C41 C37 C38 C39 0.1(5) . . . . ?
C42 C43 C44 Fe1 60.7(3) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C42 C43 C44 C47 173.3(3) . . . . ?
C43 C42 C46 Fe1 -57.8(3) . . . . ?
C43 C42 C46 C45 1.2(5) . . . . ?
C43 C44 C45 Fe1 59.5(2) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C43 C44 C47 N1 166.6(3) . . . . ?
C44 C45 C46 Fe1 58.5(2) . . . . ?
C44 C45 C46 C42 -0.7(4) . . . . ?
C45 C44 C47 N1 -22.4(5) . . . . ?
C46 C42 C43 Fe1 58.7(3) . . . . ?
C46 C42 C43 C44 -1.2(4) . . . . ?
C47 N1 N2 C48 176.6(3) . . . . ?
C47 C44 C45 Fe1 -112.6(3) . . . . ?
C47 C44 C45 C46 -172.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_20201222-hfp-zjj-ph-cu
_database_code_depnum_ccdc_archive 'CCDC 2205233'
loop_
_audit_author_name
_audit_author_address
'jingjing Zhong'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H74 Cu2 N4 O2 P4, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C90 H82 Cu2 N6 O10 P4'
_chemical_formula_weight         1658.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H84 Cu2 N4 O10 P4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.7360(2)
_cell_length_b                   12.9128(3)
_cell_length_c                   15.1245(2)
_cell_angle_alpha                80.4720(10)
_cell_angle_beta                 82.9410(10)
_cell_angle_gamma                65.549(2)
_cell_volume                     2053.92(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.8350
_cell_measurement_theta_min      2.9580
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26739
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.493
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.10  27.00   0.15    0.14    --  -47.12  37.00  30.00  454
  2  ω    -38.00  26.05   0.15    0.14    --  -47.12  37.00 150.00  427
  3  ω    -43.00 -16.00   0.15    0.55    --  -88.50  45.00  90.00  180
  4  ω    -51.00 -18.00   0.15    0.55    --  -88.50  45.00 150.00  220
  5  ω    -74.00 -47.00   0.15    0.55    --  -88.50 111.00 125.00  180
  6  ω    -80.00 -53.00   0.15    0.14    --  -47.12 111.00 125.00  180
  7  ω    -50.00  -2.00   0.15    0.14    --  -47.12 111.00 125.00  320
  8  ω    -50.00 -23.00   0.15    0.55    --  -88.50  45.00  60.00  180
  9  ω    -71.00 -26.00   0.15    0.55    --  -88.50  61.00  60.00  300
 10  ω    -85.00 -47.05   0.15    0.55    --  -88.50 125.00 150.00  253
 11  ω    -42.00  27.00   0.15    0.14    --  -47.12  37.00 -90.00  460
 12  ω    -50.00 -18.05   0.15    0.55    --  -88.50  45.00-120.00  213
 13  ω    -50.00 -17.00   0.15    0.55    --  -88.50  45.00-150.00  220
 14  ω    -47.00 -14.90   0.15    0.55    --  -88.50 125.00-180.00  214
 15  ω   -107.00 -80.90   0.15    0.55    --  -88.50 -15.00-120.00  174
 16  ω   -108.00 -72.00   0.15    0.55    --  -88.50 -61.00-120.00  240
 17  ω   -113.00 -83.90   0.15    0.14    --  -47.12-125.00-180.00  194
 18  ω   -150.00-112.95   0.15    0.55    --  -88.50 -61.00-120.00  247
 19  ω   -154.00 -82.90   0.15    0.55    --  -88.50 -94.00-180.00  474
 20  ω   -157.00-109.90   0.15    0.55    --  -88.50 -15.00-120.00  314
 21  ω   -163.00 -73.00   0.15    0.55    --  -88.50 -30.00 -60.00  600
 22  ω   -129.00 -96.90   0.15    0.55    --  -88.50-111.00  31.00  214
 23  ω   -126.00 -75.00   0.15    0.55    --  -88.50 -45.00  90.00  340
 24  ω     38.00  63.05   0.15    0.14    --   47.12-111.00  31.00  167
 25  ω     38.00  92.00   0.15    0.14    --   47.12-125.00   0.00  360
 26  ω     46.00  83.05   0.15    0.14    --   47.12-125.00 -60.00  247
 27  ω     75.00 107.10   0.15    0.55    --  108.56-111.00  31.00  214
 28  ω     62.00 106.25   0.15    0.55    --  108.56-125.00  90.00  295
 29  ω     80.00 106.10   0.15    0.55    --  108.56-117.00 140.29  174
 30  ω     84.00 123.00   0.15    0.55    --  108.56-142.00 158.80  260
 31  ω     68.00 105.05   0.15    0.55    --  108.56 -77.00 150.00  247
 32  ω     52.00  77.20   0.15    0.55    --  108.56-142.00 158.80  168
 33  ω     36.00 106.05   0.15    0.55    --  108.56-104.00 105.59  467
 34  ω     41.00  68.00   0.15    0.55    --  108.56 -61.00  30.00  180
 35  ω     42.00  88.05   0.15    0.55    --  108.56 -94.00 -30.00  307
 36  ω     45.00  70.05   0.15    0.55    --  108.56 -61.00 -60.00  167
 37  ω     46.00 100.00   0.15    0.55    --  108.56 -94.00-120.00  360
 38  ω     81.00 108.00   0.15    0.55    --  108.56-109.00 -95.91  180
 39  ω     39.00 108.00   0.15    0.55    --  108.56-125.00-120.00  460
 40  ω     42.00  68.10   0.15    0.55    --  108.56-109.00 -95.91  174
 41  ω     37.00 104.05   0.15    0.55    --  108.56 -94.00 -60.00  447
 42  ω     37.00 111.10   0.15    0.55    --  108.56-125.00-180.00  494
 43  ω     36.00  66.00   0.15    0.55    --  108.56 -61.00-120.00  200
 44  ω     37.00  66.10   0.15    0.55    --  108.56 -61.00   0.00  194
 45  ω     36.00 114.00   0.15    0.55    --  108.56   0.00   0.00  520
 46  ω    124.00 177.25   0.15    0.55    --  108.56   0.00   0.00  355
 47  ω    135.00 160.95   0.15    0.55    --  108.56 111.00 125.00  173
 48  ω    103.00 128.95   0.15    0.55    --  108.56 111.00 125.00  173
 49  ω     45.00  70.05   0.15    0.55    --  108.56 -61.00 120.00  167
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1366659000
_diffrn_orient_matrix_UB_12      -0.0343284000
_diffrn_orient_matrix_UB_13      0.0219858000
_diffrn_orient_matrix_UB_21      -0.0316761000
_diffrn_orient_matrix_UB_22      -0.0382927000
_diffrn_orient_matrix_UB_23      0.0984771000
_diffrn_orient_matrix_UB_31      0.0344843000
_diffrn_orient_matrix_UB_32      -0.1217084000
_diffrn_orient_matrix_UB_33      -0.0229262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6680
_reflns_number_total             8091
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.124
_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)+(0.0849P)²+0.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C0AA(H0AA), C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10),
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
  C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
1.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
1.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.35354(3) 0.23483(3) 0.32838(2) 0.04848(13) Uani 1 1 d . . . . .
P1 P 0.22016(6) 0.16226(5) 0.29058(4) 0.04989(16) Uani 1 1 d . . . . .
P2 P 0.43206(6) 0.33447(5) 0.22161(4) 0.04899(16) Uani 1 1 d . . . . .
O1 O 0.48630(16) 0.06396(14) 0.38804(10) 0.0540(4) Uani 1 1 d . . . . .
N1 N 0.33762(19) 0.25043(16) 0.46734(12) 0.0498(4) Uani 1 1 d . . . . .
N2 N 0.4042(2) 0.14411(16) 0.51626(13) 0.0526(5) Uani 1 1 d . . . . .
H2 H 0.401752 0.135869 0.573970 0.063 Uiso 1 1 calc R U . . .
C0AA C 0.0490(3) 0.6719(2) 0.4189(2) 0.0754(8) Uani 1 1 d . . . . .
H0AA H -0.003637 0.746821 0.398675 0.091 Uiso 1 1 calc R U . . .
C2 C 0.0740(3) 0.5870(3) 0.3681(2) 0.0795(9) Uani 1 1 d . . . . .
H2A H 0.038609 0.604131 0.312949 0.095 Uiso 1 1 calc R U . . .
C3 C 0.1513(3) 0.4755(2) 0.3973(2) 0.0705(8) Uani 1 1 d . . . . .
H3 H 0.167919 0.417954 0.361826 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1016(4) 0.6471(3) 0.5006(2) 0.0824(9) Uani 1 1 d . . . . .
H4 H 0.085562 0.705388 0.535226 0.099 Uiso 1 1 calc R U . . .
C5 C 0.1777(3) 0.5358(3) 0.5307(2) 0.0729(8) Uani 1 1 d . . . . .
H5 H 0.211695 0.519020 0.586349 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2043(2) 0.4488(2) 0.47936(16) 0.0535(5) Uani 1 1 d . . . . .
C7 C 0.2845(3) 0.3327(2) 0.51501(16) 0.0556(6) Uani 1 1 d . . . . .
H7 H 0.297869 0.317461 0.576027 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4712(2) 0.05665(19) 0.47087(15) 0.0493(5) Uani 1 1 d . . . . .
C9 C 0.0568(2) 0.2568(2) 0.27307(15) 0.0542(6) Uani 1 1 d . . . . .
C10 C -0.0370(3) 0.2161(3) 0.28169(19) 0.0673(7) Uani 1 1 d . . . . .
H10 H -0.018007 0.138571 0.299137 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1589(3) 0.2913(3) 0.2643(2) 0.0792(9) Uani 1 1 d . . . . .
H11 H -0.221617 0.263798 0.270021 0.095 Uiso 1 1 calc R U . . .
C12 C -0.1880(3) 0.4059(4) 0.2386(2) 0.0802(9) Uani 1 1 d . . . . .
H12 H -0.270211 0.455848 0.227435 0.096 Uiso 1 1 calc R U . . .
C13 C -0.0956(3) 0.4473(3) 0.22938(19) 0.0728(8) Uani 1 1 d . . . . .
H13 H -0.115319 0.525036 0.212127 0.087 Uiso 1 1 calc R U . . .
C14 C 0.0262(3) 0.3729(2) 0.24584(17) 0.0604(6) Uani 1 1 d . . . . .
H14 H 0.088699 0.400761 0.238635 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2114(2) 0.0489(2) 0.37805(17) 0.0551(6) Uani 1 1 d . . . . .
C16 C 0.1833(3) 0.0737(3) 0.46592(18) 0.0647(7) Uani 1 1 d . . . . .
H16 H 0.163812 0.147772 0.477906 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1840(4) -0.0099(3) 0.5356(2) 0.0861(10) Uani 1 1 d . . . . .
H17 H 0.163632 0.008237 0.594132 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2143(5) -0.1192(3) 0.5192(3) 0.1027(13) Uani 1 1 d . . . . .
H18 H 0.217218 -0.176061 0.566561 0.123 Uiso 1 1 calc R U . . .
C19 C 0.2405(5) -0.1448(3) 0.4329(3) 0.1154(16) Uani 1 1 d . . . . .
H19 H 0.258818 -0.218922 0.421809 0.138 Uiso 1 1 calc R U . . .
C20 C 0.2401(4) -0.0623(3) 0.3621(2) 0.0850(10) Uani 1 1 d . . . . .
H20 H 0.259102 -0.081093 0.303818 0.102 Uiso 1 1 calc R U . . .
C21 C 0.2733(3) 0.0912(2) 0.18936(17) 0.0586(6) Uani 1 1 d . . . . .
C22 C 0.1969(3) 0.1156(3) 0.11907(19) 0.0731(8) Uani 1 1 d . . . . .
H22 H 0.115483 0.171519 0.121682 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2417(4) 0.0568(4) 0.0451(2) 0.0920(11) Uani 1 1 d . . . . .
H23 H 0.190472 0.073755 -0.002148 0.110 Uiso 1 1 calc R U . . .
C24 C 0.3620(5) -0.0270(4) 0.0410(2) 0.0942(11) Uani 1 1 d . . . . .
H24 H 0.391111 -0.067271 -0.008390 0.113 Uiso 1 1 calc R U . . .
C25 C 0.4389(4) -0.0510(3) 0.1102(3) 0.0867(10) Uani 1 1 d . . . . .
H25 H 0.520071 -0.107433 0.107475 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3950(3) 0.0093(3) 0.1839(2) 0.0675(7) Uani 1 1 d . . . . .
H26 H 0.447653 -0.005420 0.229767 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4542(2) 0.4571(2) 0.25028(19) 0.0577(6) Uani 1 1 d . . . . .
C28 C 0.4749(3) 0.4571(3) 0.3377(2) 0.0766(8) Uani 1 1 d . . . . .
H28 H 0.476021 0.396509 0.381046 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4943(5) 0.5480(4) 0.3613(3) 0.1085(14) Uani 1 1 d . . . . .
H29 H 0.508953 0.547642 0.420393 0.130 Uiso 1 1 calc R U . . .
C30 C 0.4919(4) 0.6373(4) 0.2988(4) 0.1093(15) Uani 1 1 d . . . . .
H30 H 0.503534 0.698121 0.315599 0.131 Uiso 1 1 calc R U . . .
C31 C 0.4728(4) 0.6384(3) 0.2125(4) 0.0958(12) Uani 1 1 d . . . . .
H31 H 0.472523 0.699390 0.169938 0.115 Uiso 1 1 calc R U . . .
C32 C 0.4537(3) 0.5492(2) 0.1872(3) 0.0755(8) Uani 1 1 d . . . . .
H32 H 0.440271 0.550596 0.127598 0.091 Uiso 1 1 calc R U . . .
C33 C 0.3283(3) 0.3956(2) 0.12883(16) 0.0590(6) Uani 1 1 d . . . . .
C34 C 0.3402(4) 0.3300(3) 0.0615(2) 0.0808(9) Uani 1 1 d . . . . .
H34 H 0.405718 0.258084 0.060668 0.097 Uiso 1 1 calc R U . . .
C35 C 0.2541(5) 0.3719(5) -0.0045(2) 0.1067(14) Uani 1 1 d . . . . .
H35 H 0.262151 0.328128 -0.049781 0.128 Uiso 1 1 calc R U . . .
C36 C 0.1571(4) 0.4781(5) -0.0030(3) 0.1069(15) Uani 1 1 d . . . . .
H36 H 0.100458 0.506279 -0.047917 0.128 Uiso 1 1 calc R U . . .
C37 C 0.1426(3) 0.5431(4) 0.0643(3) 0.0908(11) Uani 1 1 d . . . . .
H37 H 0.075932 0.614336 0.065668 0.109 Uiso 1 1 calc R U . . .
C38 C 0.2291(3) 0.5010(3) 0.1302(2) 0.0722(8) Uani 1 1 d . . . . .
H38 H 0.219928 0.544602 0.175803 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5836(3) 0.2505(2) 0.16862(16) 0.0551(6) Uani 1 1 d . . . . .
C40 C 0.6501(3) 0.1382(2) 0.2048(2) 0.0643(7) Uani 1 1 d . . . . .
H40 H 0.615438 0.105201 0.254069 0.077 Uiso 1 1 calc R U . . .
C41 C 0.7681(3) 0.0747(3) 0.1680(3) 0.0809(9) Uani 1 1 d . . . . .
H41 H 0.813181 0.000048 0.193584 0.097 Uiso 1 1 calc R U . . .
C42 C 0.8185(3) 0.1214(3) 0.0941(3) 0.0838(9) Uani 1 1 d . . . . .
H42 H 0.896905 0.077798 0.068975 0.101 Uiso 1 1 calc R U . . .
C43 C 0.7538(4) 0.2318(3) 0.0573(2) 0.0831(9) Uani 1 1 d . . . . .
H43 H 0.788898 0.263656 0.007660 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6374(3) 0.2958(3) 0.0933(2) 0.0728(8) Uani 1 1 d . . . . .
H44 H 0.593530 0.370449 0.067085 0.087 Uiso 1 1 calc R U . . .
O2 O 0.1941(6) 0.2263(4) 0.8047(3) 0.181(2) Uani 1 1 d . . . . .
O3 O 0.2108(4) 0.1623(3) 0.6850(2) 0.1354(13) Uani 1 1 d . . . . .
O4 O 0.3572(4) 0.1904(4) 0.7098(2) 0.1557(17) Uani 1 1 d . . . . .
N3 N 0.2518(3) 0.1979(2) 0.73635(19) 0.0775(7) Uani 1 1 d . . . . .
O5 O -0.0314(5) 0.1919(5) 0.8635(3) 0.1611(16) Uani 1 1 d . . . . .
H5A H 0.005450 0.226999 0.830754 0.242 Uiso 1 1 calc R U . . .
C45 C -0.0986(6) 0.1613(5) 0.8125(5) 0.1355(18) Uani 1 1 d . . . . .
H45A H -0.042325 0.111377 0.771203 0.203 Uiso 1 1 calc R U . . .
H45B H -0.156887 0.228808 0.779660 0.203 Uiso 1 1 calc R U . . .
H45C H -0.143667 0.122181 0.851043 0.203 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2949(7) . ?
Cu1 P2 2.2450(6) . ?
Cu1 O1 2.2250(15) . ?
Cu1 N1 2.1225(19) . ?
P1 C9 1.821(3) . ?
P1 C15 1.831(3) . ?
P1 C21 1.825(3) . ?
P2 C27 1.833(3) . ?
P2 C33 1.826(2) . ?
P2 C39 1.823(3) . ?
O1 C8 1.237(3) . ?
N1 N2 1.400(3) . ?
N1 C7 1.278(3) . ?
N2 H2 0.8600 . ?
N2 C8 1.324(3) . ?
C0AA H0AA 0.9300 . ?
C0AA C2 1.354(5) . ?
C0AA C4 1.380(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C6 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C6 C7 1.453(3) . ?
C7 H7 0.9300 . ?
C8 C8 1.508(4) 2_656 ?
C9 C10 1.388(4) . ?
C9 C14 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(4) . ?
C21 C26 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(4) . ?
C27 C32 1.395(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.347(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 C38 1.379(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(4) . ?
C39 C44 1.395(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9300 . ?
O2 N3 1.187(4) . ?
O3 N3 1.199(4) . ?
O4 N3 1.222(4) . ?
O5 H5A 0.8200 . ?
O5 C45 1.372(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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 P1 119.56(2) . . ?
O1 Cu1 P1 93.10(5) . . ?
O1 Cu1 P2 117.38(5) . . ?
N1 Cu1 P1 112.86(6) . . ?
N1 Cu1 P2 123.94(6) . . ?
N1 Cu1 O1 76.46(7) . . ?
C9 P1 Cu1 119.72(9) . . ?
C9 P1 C15 104.01(12) . . ?
C9 P1 C21 103.84(12) . . ?
C15 P1 Cu1 110.20(8) . . ?
C21 P1 Cu1 113.76(9) . . ?
C21 P1 C15 103.74(12) . . ?
C27 P2 Cu1 118.86(9) . . ?
C33 P2 Cu1 109.74(8) . . ?
C33 P2 C27 104.00(12) . . ?
C39 P2 Cu1 115.29(8) . . ?
C39 P2 C27 103.35(12) . . ?
C39 P2 C33 104.07(12) . . ?
C8 O1 Cu1 109.35(15) . . ?
N2 N1 Cu1 110.39(14) . . ?
C7 N1 Cu1 135.31(16) . . ?
C7 N1 N2 114.28(19) . . ?
N1 N2 H2 121.0 . . ?
C8 N2 N1 117.91(18) . . ?
C8 N2 H2 121.0 . . ?
C2 C0AA H0AA 120.0 . . ?
C2 C0AA C4 120.0(3) . . ?
C4 C0AA H0AA 120.0 . . ?
C0AA C2 H2A 119.7 . . ?
C0AA C2 C3 120.7(3) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C6 120.3(3) . . ?
C6 C3 H3 119.9 . . ?
C0AA C4 H4 120.2 . . ?
C5 C4 C0AA 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C3 C6 C7 123.1(2) . . ?
C5 C6 C3 118.6(2) . . ?
C5 C6 C7 118.3(2) . . ?
N1 C7 C6 123.7(2) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
O1 C8 N2 124.5(2) . . ?
O1 C8 C8 121.3(3) . 2_656 ?
N2 C8 C8 114.1(3) . 2_656 ?
C10 C9 P1 122.3(2) . . ?
C10 C9 C14 118.9(3) . . ?
C14 C9 P1 118.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 117.8(2) . . ?
C16 C15 C20 118.4(3) . . ?
C20 C15 P1 123.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 122.8(2) . . ?
C26 C21 P1 117.8(2) . . ?
C26 C21 C22 119.4(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P2 118.4(2) . . ?
C28 C27 C32 118.5(3) . . ?
C32 C27 P2 123.1(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P2 119.7(2) . . ?
C38 C33 P2 120.6(2) . . ?
C38 C33 C34 119.3(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 121.0(4) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 P2 119.4(2) . . ?
C40 C39 C44 118.1(3) . . ?
C44 C39 P2 122.5(2) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
O2 N3 O3 120.0(5) . . ?
O2 N3 O4 129.6(5) . . ?
O3 N3 O4 110.2(4) . . ?
C45 O5 H5A 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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 C9 C10 -156.65(19) . . . . ?
Cu1 P1 C9 C14 26.6(2) . . . . ?
Cu1 P1 C15 C16 52.5(2) . . . . ?
Cu1 P1 C15 C20 -122.6(3) . . . . ?
Cu1 P1 C21 C22 -129.8(2) . . . . ?
Cu1 P1 C21 C26 50.5(2) . . . . ?
Cu1 P2 C27 C28 27.5(3) . . . . ?
Cu1 P2 C27 C32 -153.9(2) . . . . ?
Cu1 P2 C33 C34 -85.0(2) . . . . ?
Cu1 P2 C33 C38 87.4(2) . . . . ?
Cu1 P2 C39 C40 -10.1(2) . . . . ?
Cu1 P2 C39 C44 171.2(2) . . . . ?
Cu1 O1 C8 N2 -11.9(3) . . . . ?
Cu1 O1 C8 C8 167.6(2) . . . 2_656 ?
Cu1 N1 N2 C8 4.8(3) . . . . ?
Cu1 N1 C7 C6 5.4(4) . . . . ?
P1 C9 C10 C11 -177.6(2) . . . . ?
P1 C9 C14 C13 178.2(2) . . . . ?
P1 C15 C16 C17 -175.4(3) . . . . ?
P1 C15 C20 C19 175.0(4) . . . . ?
P1 C21 C22 C23 -178.4(3) . . . . ?
P1 C21 C26 C25 177.3(2) . . . . ?
P2 C27 C28 C29 178.9(3) . . . . ?
P2 C27 C32 C31 -179.0(3) . . . . ?
P2 C33 C34 C35 173.9(3) . . . . ?
P2 C33 C38 C37 -173.7(2) . . . . ?
P2 C39 C40 C41 -177.0(3) . . . . ?
P2 C39 C44 C43 177.3(3) . . . . ?
N1 N2 C8 O1 5.4(4) . . . . ?
N1 N2 C8 C8 -174.1(2) . . . 2_656 ?
N2 N1 C7 C6 -176.1(2) . . . . ?
C0AA C2 C3 C6 0.1(6) . . . . ?
C0AA C4 C5 C6 1.3(6) . . . . ?
C2 C0AA C4 C5 -1.0(6) . . . . ?
C2 C3 C6 C5 0.2(5) . . . . ?
C2 C3 C6 C7 178.7(3) . . . . ?
C3 C6 C7 N1 17.4(4) . . . . ?
C4 C0AA C2 C3 0.3(6) . . . . ?
C4 C5 C6 C3 -0.9(5) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 N1 -164.1(3) . . . . ?
C7 N1 N2 C8 -174.1(2) . . . . ?
C9 P1 C15 C16 -77.0(2) . . . . ?
C9 P1 C15 C20 107.9(3) . . . . ?
C9 P1 C21 C22 2.0(3) . . . . ?
C9 P1 C21 C26 -177.7(2) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C9 C14 C13 1.3(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 -1.0(4) . . . . ?
C14 C9 C10 C11 -0.8(4) . . . . ?
C15 P1 C9 C10 -33.1(2) . . . . ?
C15 P1 C9 C14 150.1(2) . . . . ?
C15 P1 C21 C22 110.4(2) . . . . ?
C15 P1 C21 C26 -69.2(2) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C15 C20 C19 -0.1(6) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C18 C19 C20 C15 -0.8(7) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C21 P1 C9 C10 75.2(2) . . . . ?
C21 P1 C9 C14 -101.6(2) . . . . ?
C21 P1 C15 C16 174.7(2) . . . . ?
C21 P1 C15 C20 -0.5(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C21 C26 C25 -2.4(4) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
C27 P2 C33 C34 146.8(2) . . . . ?
C27 P2 C33 C38 -40.7(2) . . . . ?
C27 P2 C39 C40 121.2(2) . . . . ?
C27 P2 C39 C44 -57.5(3) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C27 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 0.9(7) . . . . ?
C30 C31 C32 C27 -0.2(6) . . . . ?
C32 C27 C28 C29 0.2(5) . . . . ?
C33 P2 C27 C28 149.9(2) . . . . ?
C33 P2 C27 C32 -31.5(3) . . . . ?
C33 P2 C39 C40 -130.4(2) . . . . ?
C33 P2 C39 C44 50.9(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C33 C38 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C36 C37 C38 C33 0.0(5) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C39 P2 C27 C28 -101.7(3) . . . . ?
C39 P2 C27 C32 76.9(3) . . . . ?
C39 P2 C33 C34 38.9(3) . . . . ?
C39 P2 C33 C38 -148.7(2) . . . . ?
C39 C40 C41 C42 -1.8(5) . . . . ?
C40 C39 C44 C43 -1.4(5) . . . . ?
C40 C41 C42 C43 1.3(6) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
C42 C43 C44 C39 1.1(5) . . . . ?
C44 C39 C40 C41 1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.964
_oxdiff_exptl_absorpt_empirical_full_min 0.390
