# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_7795
_database_code_depnum_ccdc_archive 'CCDC 2381229'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 Cu N4 P2, B F4, C H4 O'
_chemical_formula_sum            'C44 H40 B Cu F4 N4 O P2'
_chemical_formula_weight         853.09
_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'
B B 0.0013 0.0007 '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'
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                   11.2755(5)
_cell_length_b                   12.5603(5)
_cell_length_c                   14.1747(6)
_cell_angle_alpha                88.076(3)
_cell_angle_beta                 75.092(4)
_cell_angle_gamma                86.990(3)
_cell_volume                     1936.81(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    114.90(10)
_cell_measurement_theta_max      27.9320
_cell_measurement_theta_min      3.3400
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13578
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      114.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -57.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -37.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000  150.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0335424000
_diffrn_orient_matrix_UB_12      -0.0347998000
_diffrn_orient_matrix_UB_13      -0.0368387000
_diffrn_orient_matrix_UB_21      -0.0452553000
_diffrn_orient_matrix_UB_22      0.0094537000
_diffrn_orient_matrix_UB_23      -0.0263781000
_diffrn_orient_matrix_UB_31      0.0327621000
_diffrn_orient_matrix_UB_32      0.0435755000
_diffrn_orient_matrix_UB_33      -0.0250948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5730
_reflns_number_total             6796
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.075
_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)+(0.0440P)²+0.1688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C30(H30), C14(H14), C18(H18), C26(H26), C36(H36), C5(H5), C37(H37),
 C1(H1), C17(H17), C6(H6), C33(H33), C10(H10), C29(H29), C39(H39), C15(H15),
 C24(H24), C40(H40), C16(H16), C41(H41), C28(H28), C27(H27), C20(H20), C9(H9),
 C8(H8), C34(H34), C3(H3), C35(H35), C2(H2), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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 0.81267(3) 0.72825(2) 0.19082(2) 0.01657(11) Uani 1 1 d . . . . .
P1 P 0.73043(6) 0.65154(5) 0.33656(5) 0.01547(16) Uani 1 1 d . . . . .
P2 P 0.76233(6) 0.90302(5) 0.20745(5) 0.01721(16) Uani 1 1 d . . . . .
F2 F 0.40120(13) 0.76726(13) 0.24037(12) 0.0317(4) Uani 1 1 d . . . . .
F1 F 0.30524(14) 0.67437(13) 0.37545(11) 0.0331(4) Uani 1 1 d . . . . .
F4 F 0.19293(13) 0.77101(13) 0.28694(12) 0.0331(4) Uani 1 1 d . . . . .
F3 F 0.30034(18) 0.61985(14) 0.22544(14) 0.0491(5) Uani 1 1 d . . . . .
N4 N 0.97569(18) 0.69583(16) 0.09004(15) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.62227(18) 0.85361(16) 0.39041(15) 0.0175(5) Uani 1 1 d . . . . .
N3 N 0.74402(18) 0.67091(16) 0.08111(15) 0.0186(5) Uani 1 1 d . . . . .
N1 N 0.6670(2) 0.89555(18) 0.63443(17) 0.0283(6) Uani 1 1 d . . . . .
C31 C 0.8625(2) 0.9865(2) 0.25241(19) 0.0179(6) Uani 1 1 d . . . . .
C13 C 0.6620(2) 0.52157(19) 0.33679(18) 0.0167(6) Uani 1 1 d . . . . .
C11 C 0.8344(2) 0.63538(19) 0.00506(19) 0.0189(6) Uani 1 1 d . . . . .
C32 C 0.9315(2) 0.9383(2) 0.31204(19) 0.0215(6) Uani 1 1 d . . . . .
H32 H 0.928819 0.863482 0.324243 0.026 Uiso 1 1 calc R U . . .
C25 C 0.8150(2) 0.63325(19) 0.43001(19) 0.0177(6) Uani 1 1 d . . . . .
C44 C 0.6137(2) 0.9124(2) 0.30189(18) 0.0180(6) Uani 1 1 d . . . . .
H44A H 0.590747 0.988201 0.317370 0.022 Uiso 1 1 calc R U . . .
H44B H 0.548601 0.883108 0.276246 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6444(2) 0.9054(2) 0.46879(19) 0.0173(6) Uani 1 1 d . . . . .
C12 C 0.9590(2) 0.65104(19) 0.00811(19) 0.0187(6) Uani 1 1 d . . . . .
C30 C 0.9375(2) 0.66143(19) 0.40886(19) 0.0187(6) Uani 1 1 d . . . . .
H30 H 0.977780 0.684852 0.344740 0.022 Uiso 1 1 calc R U . . .
C43 C 0.5944(2) 0.74092(19) 0.39543(18) 0.0161(5) Uani 1 1 d . . . . .
H43A H 0.527772 0.731744 0.362949 0.019 Uiso 1 1 calc R U . . .
H43B H 0.563968 0.718731 0.464793 0.019 Uiso 1 1 calc R U . . .
C7 C 0.8123(3) 0.5850(2) -0.0762(2) 0.0258(6) Uani 1 1 d . . . . .
C14 C 0.7116(2) 0.4287(2) 0.37016(19) 0.0231(6) Uani 1 1 d . . . . .
H14 H 0.774831 0.432956 0.402934 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5670(2) 0.5135(2) 0.29042(19) 0.0213(6) Uani 1 1 d . . . . .
H18 H 0.530619 0.576137 0.268148 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0565(2) 0.6190(2) -0.0711(2) 0.0244(6) Uani 1 1 d . . . . .
C26 C 0.7589(2) 0.5948(2) 0.52399(19) 0.0217(6) Uani 1 1 d . . . . .
H26 H 0.676603 0.573006 0.538458 0.026 Uiso 1 1 calc R U . . .
C36 C 0.8702(2) 1.0966(2) 0.2329(2) 0.0250(6) Uani 1 1 d . . . . .
H36 H 0.824788 1.130871 0.191693 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0300(3) 0.5672(2) -0.1513(2) 0.0320(7) Uani 1 1 d . . . . .
H5 H 1.095690 0.544349 -0.204418 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6490(2) 0.8510(2) 0.5554(2) 0.0238(6) Uani 1 1 d . . . . .
H37 H 0.638319 0.776363 0.558374 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7337(2) 0.9768(2) 0.10223(19) 0.0215(6) Uani 1 1 d . . . . .
C1 C 1.0911(2) 0.7114(2) 0.0929(2) 0.0259(6) Uani 1 1 d . . . . .
H1 H 1.104717 0.742228 0.149240 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5261(2) 0.4141(2) 0.2771(2) 0.0274(7) Uani 1 1 d . . . . .
H17 H 0.461253 0.409053 0.246074 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9130(3) 0.5501(2) -0.1529(2) 0.0309(7) Uani 1 1 d . . . . .
H6 H 0.898177 0.514176 -0.206347 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0039(2) 0.9977(2) 0.3537(2) 0.0261(6) Uani 1 1 d . . . . .
H33 H 1.049016 0.963929 0.395355 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6280(2) 0.6606(2) 0.0769(2) 0.0266(7) Uani 1 1 d . . . . .
H10 H 0.563326 0.688512 0.128284 0.032 Uiso 1 1 calc R U . . .
C29 C 1.0002(2) 0.6553(2) 0.4810(2) 0.0232(6) Uani 1 1 d . . . . .
H29 H 1.083109 0.675447 0.466644 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6644(2) 1.0149(2) 0.4665(2) 0.0221(6) Uani 1 1 d . . . . .
H39 H 0.664017 1.056616 0.409422 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6700(3) 0.3293(2) 0.3563(2) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.704538 0.266422 0.379746 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8271(3) 0.9711(2) 0.0163(2) 0.0324(7) Uani 1 1 d . . . . .
H24 H 0.900670 0.930146 0.015201 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6845(2) 1.0619(2) 0.5476(2) 0.0251(6) Uani 1 1 d . . . . .
H40 H 0.697831 1.136088 0.546464 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5788(3) 0.3225(2) 0.3084(2) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.552190 0.254681 0.297057 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6853(2) 1.0010(2) 0.6297(2) 0.0262(7) Uani 1 1 d . . . . .
H41 H 0.699054 1.034205 0.684984 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9426(2) 0.6200(2) 0.5738(2) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.985700 0.617497 0.623327 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8220(2) 0.5881(2) 0.5960(2) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.783542 0.562144 0.659611 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6268(3) 1.0366(2) 0.1025(2) 0.0303(7) Uani 1 1 d . . . . .
H20 H 0.562883 1.042158 0.160964 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5979(3) 0.6106(2) 0.0003(2) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.514165 0.603359 0.001070 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6881(3) 0.5724(2) -0.0751(2) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.668095 0.537370 -0.126975 0.040 Uiso 1 1 calc R U . . .
C34 C 1.0104(3) 1.1065(2) 0.3346(2) 0.0296(7) Uani 1 1 d . . . . .
H34 H 1.060015 1.147604 0.363091 0.035 Uiso 1 1 calc R U . . .
C3 C 1.1763(3) 0.6377(2) -0.0652(2) 0.0321(7) Uani 1 1 d . . . . .
H3 H 1.245196 0.618236 -0.117087 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9443(3) 1.1548(2) 0.2739(2) 0.0315(7) Uani 1 1 d . . . . .
H35 H 0.949825 1.229215 0.260115 0.038 Uiso 1 1 calc R U . . .
C2 C 1.1923(2) 0.6841(2) 0.0161(2) 0.0339(7) Uani 1 1 d . . . . .
H2 H 1.272691 0.697915 0.020432 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6124(3) 1.0887(2) 0.0176(2) 0.0387(8) Uani 1 1 d . . . . .
H21 H 0.538526 1.128961 0.018042 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7056(3) 1.0817(3) -0.0673(2) 0.0394(8) Uani 1 1 d . . . . .
H22 H 0.695360 1.116153 -0.125540 0.047 Uiso 1 1 calc R U . . .
B1 B 0.2987(3) 0.7069(3) 0.2823(2) 0.0228(7) Uani 1 1 d . . . . .
C23 C 0.8139(3) 1.0246(3) -0.0675(2) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.879205 1.022077 -0.125213 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6512(3) 0.7601(2) 0.7957(2) 0.0778(10) Uani 1 1 d . . . . .
H1A H 0.654854 0.788079 0.740461 0.117 Uiso 1 1 calc R U . . .
C42 C 0.7082(4) 0.8238(3) 0.8477(3) 0.0551(10) Uani 1 1 d . . . . .
H42A H 0.796896 0.807154 0.829444 0.083 Uiso 1 1 calc R U . . .
H42B H 0.675452 0.810181 0.917825 0.083 Uiso 1 1 calc R U . . .
H42C H 0.692240 0.899042 0.832407 0.083 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 2.2429(7) . ?
Cu1 P2 2.2431(7) . ?
Cu1 N4 2.048(2) . ?
Cu1 N3 2.071(2) . ?
P1 C13 1.841(2) . ?
P1 C25 1.823(3) . ?
P1 C43 1.880(2) . ?
P2 C31 1.822(2) . ?
P2 C44 1.858(2) . ?
P2 C19 1.820(3) . ?
F2 B1 1.404(3) . ?
F1 B1 1.387(4) . ?
F4 B1 1.392(3) . ?
F3 B1 1.377(3) . ?
N4 C12 1.367(3) . ?
N4 C1 1.336(3) . ?
N2 C44 1.457(3) . ?
N2 C38 1.388(3) . ?
N2 C43 1.461(3) . ?
N3 C11 1.349(3) . ?
N3 C10 1.338(3) . ?
N1 C37 1.334(3) . ?
N1 C41 1.348(3) . ?
C31 C32 1.393(4) . ?
C31 C36 1.403(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.403(3) . ?
C11 C12 1.441(3) . ?
C11 C7 1.414(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C25 C30 1.397(3) . ?
C25 C26 1.401(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C38 C37 1.396(4) . ?
C38 C39 1.403(3) . ?
C12 C4 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C7 C6 1.417(4) . ?
C7 C8 1.414(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(4) . ?
C4 C5 1.432(4) . ?
C4 C3 1.407(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(4) . ?
C37 H37 0.9500 . ?
C19 C24 1.391(4) . ?
C19 C20 1.386(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(4) . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(4) . ?
C16 H16 0.9500 . ?
C41 H41 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.391(4) . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.353(4) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.364(4) . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
O1 H1A 0.8400 . ?
O1 C42 1.390(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 106.07(3) . . ?
N4 Cu1 P1 130.79(6) . . ?
N4 Cu1 P2 113.59(6) . . ?
N4 Cu1 N3 81.27(8) . . ?
N3 Cu1 P1 112.35(6) . . ?
N3 Cu1 P2 109.05(6) . . ?
C13 P1 Cu1 117.22(8) . . ?
C13 P1 C43 102.92(10) . . ?
C25 P1 Cu1 122.02(8) . . ?
C25 P1 C13 103.14(12) . . ?
C25 P1 C43 103.77(11) . . ?
C43 P1 Cu1 105.47(8) . . ?
C31 P2 Cu1 118.34(9) . . ?
C31 P2 C44 104.33(11) . . ?
C44 P2 Cu1 105.76(8) . . ?
C19 P2 Cu1 117.69(9) . . ?
C19 P2 C31 104.41(11) . . ?
C19 P2 C44 104.77(12) . . ?
C12 N4 Cu1 112.15(15) . . ?
C1 N4 Cu1 130.46(18) . . ?
C1 N4 C12 117.4(2) . . ?
C44 N2 C43 116.45(19) . . ?
C38 N2 C44 120.9(2) . . ?
C38 N2 C43 122.3(2) . . ?
C11 N3 Cu1 111.98(16) . . ?
C10 N3 Cu1 130.44(19) . . ?
C10 N3 C11 117.5(2) . . ?
C37 N1 C41 117.6(2) . . ?
C32 C31 P2 117.67(19) . . ?
C32 C31 C36 118.8(2) . . ?
C36 C31 P2 123.5(2) . . ?
C14 C13 P1 122.00(18) . . ?
C14 C13 C18 118.5(2) . . ?
C18 C13 P1 118.9(2) . . ?
N3 C11 C12 117.2(2) . . ?
N3 C11 C7 123.4(2) . . ?
C7 C11 C12 119.4(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C30 C25 P1 119.50(19) . . ?
C30 C25 C26 119.0(2) . . ?
C26 C25 P1 121.47(18) . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
N2 C44 P2 110.76(16) . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N2 C38 C37 121.8(2) . . ?
N2 C38 C39 122.7(2) . . ?
C37 C38 C39 115.5(2) . . ?
N4 C12 C11 117.2(2) . . ?
N4 C12 C4 123.4(2) . . ?
C4 C12 C11 119.4(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
P1 C43 H43A 108.9 . . ?
P1 C43 H43B 108.9 . . ?
N2 C43 P1 113.25(15) . . ?
N2 C43 H43A 108.9 . . ?
N2 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C11 C7 C6 119.5(3) . . ?
C8 C7 C11 116.7(3) . . ?
C8 C7 C6 123.7(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C12 C4 C5 119.2(2) . . ?
C3 C4 C12 117.2(3) . . ?
C3 C4 C5 123.6(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
N1 C37 C38 125.3(2) . . ?
N1 C37 H37 117.4 . . ?
C38 C37 H37 117.4 . . ?
C24 C19 P2 116.4(2) . . ?
C20 C19 P2 124.7(2) . . ?
C20 C19 C24 119.0(3) . . ?
N4 C1 H1 118.8 . . ?
N4 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
N3 C10 H10 118.6 . . ?
N3 C10 C9 122.9(3) . . ?
C9 C10 H10 118.6 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(2) . . ?
C41 C40 H40 120.1 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
N1 C41 C40 122.1(2) . . ?
N1 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C26 C27 C28 119.1(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
F1 B1 F2 108.2(2) . . ?
F1 B1 F4 110.3(2) . . ?
F4 B1 F2 108.4(2) . . ?
F3 B1 F2 109.2(2) . . ?
F3 B1 F1 110.4(2) . . ?
F3 B1 F4 110.2(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C42 O1 H1A 109.5 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C13 C14 113.7(2) . . . . ?
Cu1 P1 C13 C18 -57.9(2) . . . . ?
Cu1 P1 C25 C30 -4.1(2) . . . . ?
Cu1 P1 C25 C26 173.72(17) . . . . ?
Cu1 P1 C43 N2 -47.85(18) . . . . ?
Cu1 P2 C31 C32 -26.9(2) . . . . ?
Cu1 P2 C31 C36 155.35(19) . . . . ?
Cu1 P2 C44 N2 53.41(17) . . . . ?
Cu1 P2 C19 C24 -55.2(2) . . . . ?
Cu1 P2 C19 C20 124.6(2) . . . . ?
Cu1 N4 C12 C11 0.7(3) . . . . ?
Cu1 N4 C12 C4 -178.5(2) . . . . ?
Cu1 N4 C1 C2 -179.9(2) . . . . ?
Cu1 N3 C11 C12 -5.2(3) . . . . ?
Cu1 N3 C11 C7 175.15(19) . . . . ?
Cu1 N3 C10 C9 -173.7(2) . . . . ?
P1 C13 C14 C15 -170.3(2) . . . . ?
P1 C13 C18 C17 170.6(2) . . . . ?
P1 C25 C30 C29 175.3(2) . . . . ?
P1 C25 C26 C27 -175.6(2) . . . . ?
P2 C31 C32 C33 -176.1(2) . . . . ?
P2 C31 C36 C35 176.9(2) . . . . ?
P2 C19 C24 C23 -179.9(2) . . . . ?
P2 C19 C20 C21 -178.7(2) . . . . ?
N4 C12 C4 C5 176.4(2) . . . . ?
N4 C12 C4 C3 -1.9(4) . . . . ?
N4 C1 C2 C3 -1.3(4) . . . . ?
N2 C38 C37 N1 -178.4(2) . . . . ?
N2 C38 C39 C40 179.3(2) . . . . ?
N3 C11 C12 N4 3.2(3) . . . . ?
N3 C11 C12 C4 -177.6(2) . . . . ?
N3 C11 C7 C6 180.0(2) . . . . ?
N3 C11 C7 C8 -0.1(4) . . . . ?
N3 C10 C9 C8 -1.6(4) . . . . ?
C31 P2 C44 N2 -72.13(18) . . . . ?
C31 P2 C19 C24 78.3(2) . . . . ?
C31 P2 C19 C20 -101.9(2) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C31 C36 C35 C34 -0.5(4) . . . . ?
C13 P1 C25 C30 130.3(2) . . . . ?
C13 P1 C25 C26 -51.8(2) . . . . ?
C13 P1 C43 N2 -171.25(17) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C18 C17 C16 -0.5(4) . . . . ?
C11 N3 C10 C9 3.2(4) . . . . ?
C11 C12 C4 C5 -2.7(4) . . . . ?
C11 C12 C4 C3 179.0(2) . . . . ?
C11 C7 C6 C5 -2.1(4) . . . . ?
C11 C7 C8 C9 1.7(4) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C25 P1 C13 C14 -23.4(2) . . . . ?
C25 P1 C13 C18 165.1(2) . . . . ?
C25 P1 C43 N2 81.51(19) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C44 P2 C31 C32 90.2(2) . . . . ?
C44 P2 C31 C36 -87.5(2) . . . . ?
C44 P2 C19 C24 -172.3(2) . . . . ?
C44 P2 C19 C20 7.5(2) . . . . ?
C44 N2 C38 C37 177.9(2) . . . . ?
C44 N2 C38 C39 -2.5(3) . . . . ?
C44 N2 C43 P1 85.7(2) . . . . ?
C38 N2 C44 P2 97.2(2) . . . . ?
C38 N2 C43 P1 -100.2(2) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C12 N4 C1 C2 0.2(4) . . . . ?
C12 C11 C7 C6 0.4(4) . . . . ?
C12 C11 C7 C8 -179.7(2) . . . . ?
C12 C4 C5 C6 1.1(4) . . . . ?
C12 C4 C3 C2 0.7(4) . . . . ?
C30 C25 C26 C27 2.2(4) . . . . ?
C30 C29 C28 C27 1.3(4) . . . . ?
C43 P1 C13 C14 -131.1(2) . . . . ?
C43 P1 C13 C18 57.3(2) . . . . ?
C43 P1 C25 C30 -122.6(2) . . . . ?
C43 P1 C25 C26 55.2(2) . . . . ?
C43 N2 C44 P2 -88.7(2) . . . . ?
C43 N2 C38 C37 4.1(4) . . . . ?
C43 N2 C38 C39 -176.3(2) . . . . ?
C7 C11 C12 N4 -177.2(2) . . . . ?
C7 C11 C12 C4 2.0(4) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C18 C17 C16 C15 2.1(4) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C4 C3 C2 C1 0.8(4) . . . . ?
C26 C25 C30 C29 -2.6(4) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
C5 C4 C3 C2 -177.5(3) . . . . ?
C37 N1 C41 C40 0.6(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C19 P2 C31 C32 -160.0(2) . . . . ?
C19 P2 C31 C36 22.2(3) . . . . ?
C19 P2 C44 N2 178.42(16) . . . . ?
C19 C24 C23 C22 -2.0(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C1 N4 C12 C11 -179.4(2) . . . . ?
C1 N4 C12 C4 1.4(4) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C10 N3 C11 C12 177.3(2) . . . . ?
C10 N3 C11 C7 -2.3(4) . . . . ?
C10 C9 C8 C7 -0.9(4) . . . . ?
C29 C28 C27 C26 -1.7(4) . . . . ?
C39 C38 C37 N1 1.9(4) . . . . ?
C39 C40 C41 N1 0.1(4) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
C41 N1 C37 C38 -1.6(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C8 C7 C6 C5 178.0(3) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?


_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_220118c
_database_code_depnum_ccdc_archive 'CCDC 2381233'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H36 Cu N6 P2, B F4, C H4 O'
_chemical_formula_sum            'C46 H40 B Cu F4 N6 O P2'
_chemical_formula_weight         905.13
_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'
B B 0.0013 0.0007 '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'
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                   11.9345(11)
_cell_length_b                   13.5182(12)
_cell_length_c                   13.6237(12)
_cell_angle_alpha                85.590(3)
_cell_angle_beta                 82.487(2)
_cell_angle_gamma                88.594(4)
_cell_volume                     2172.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13373
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_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                6271
_reflns_number_total             10094
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      0.961
_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)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C011(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C020(H020), C021(H021), C024(H024), C025(H025), C026(H026),
 C029(H029), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C038(H038), C039(H039), C040(H040), C041(H041), C042(H042),
 C043(H043), C044(H044), C045(H045), C046(H046), C047(H047), C049(H049),
 C050(H050), C052(H052), C053(H053), C054(H054), C056(H056), C058(H058),
 C059(H059), C60(H60)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
P002 P 0.14568(7) 0.73417(6) 0.25244(6) 0.03553(18) Uani 1 1 d . . . . .
P003 P 0.25804(7) 0.97576(6) 0.16468(6) 0.03890(19) Uani 1 1 d . . . . .
N24 N 0.2535(2) 0.78366(18) -0.00395(18) 0.0376(6) Uani 1 1 d . . . . .
N26 N 0.6104(2) 0.5492(2) -0.1683(2) 0.0549(7) Uani 1 1 d . . . . .
C61 C 0.3382(2) 0.7261(2) -0.0480(2) 0.0343(6) Uani 1 1 d . . . . .
C62 C 0.4316(2) 0.6980(2) 0.0090(2) 0.0335(6) Uani 1 1 d . . . . .
C008 C 0.0378(3) 0.8279(2) 0.2996(2) 0.0406(7) Uani 1 1 d . . . . .
H00A H -0.010798 0.846210 0.249164 0.049 Uiso 1 1 calc R U . . .
H00B H -0.008975 0.798901 0.357859 0.049 Uiso 1 1 calc R U . . .
N25 N 0.4242(2) 0.73264(18) 0.10222(18) 0.0370(6) Uani 1 1 d . . . . .
C010 C 0.1929(3) 0.6727(2) 0.3649(2) 0.0376(7) Uani 1 1 d . . . . .
C011 C 0.1188(3) 0.9931(2) 0.2443(2) 0.0409(7) Uani 1 1 d . . . . .
H01A H 0.118803 1.056944 0.272345 0.049 Uiso 1 1 calc R U . . .
H01B H 0.059140 0.995235 0.202153 0.049 Uiso 1 1 calc R U . . .
C012 C 0.5209(2) 0.6386(2) -0.0303(2) 0.0386(7) Uani 1 1 d . . . . .
N27 N 0.4273(3) 0.5978(2) -0.2761(2) 0.0525(7) Uani 1 1 d . . . . .
C014 C 0.2404(3) 1.0588(2) 0.0546(2) 0.0457(8) Uani 1 1 d . . . . .
C015 C 0.3587(3) 1.0360(2) 0.2313(2) 0.0446(7) Uani 1 1 d . . . . .
C016 C 0.1164(3) 0.9292(2) 0.4214(2) 0.0387(7) Uani 1 1 d . . . . .
C017 C -0.0500(3) 0.6187(2) 0.2400(3) 0.0468(8) Uani 1 1 d . . . . .
H017 H -0.090924 0.659422 0.284139 0.056 Uiso 1 1 calc R U . . .
C018 C 0.0650(3) 0.6375(2) 0.2074(2) 0.0397(7) Uani 1 1 d . . . . .
C019 C 0.5209(3) 0.6055(2) -0.1303(2) 0.0399(7) Uani 1 1 d . . . . .
C020 C 0.5085(3) 0.7056(2) 0.1559(2) 0.0451(8) Uani 1 1 d . . . . .
H020 H 0.505487 0.727865 0.219059 0.054 Uiso 1 1 calc R U . . .
C021 C 0.1619(3) 0.7838(3) -0.1503(3) 0.0540(9) Uani 1 1 d . . . . .
H021 H 0.101347 0.804857 -0.183578 0.065 Uiso 1 1 calc R U . . .
C022 C 0.3381(3) 0.6942(2) -0.1438(2) 0.0378(7) Uani 1 1 d . . . . .
N023 N 0.0921(2) 0.91676(18) 0.32530(19) 0.0413(6) Uani 1 1 d . . . . .
C024 C 0.1678(3) 0.8108(2) -0.0550(2) 0.0465(8) Uani 1 1 d . . . . .
H024 H 0.109423 0.849464 -0.025161 0.056 Uiso 1 1 calc R U . . .
C025 C 0.6073(3) 0.6127(3) 0.0284(3) 0.0502(8) Uani 1 1 d . . . . .
H025 H 0.668434 0.573563 0.004379 0.060 Uiso 1 1 calc R U . . .
C026 C 0.1371(3) 0.5918(3) 0.4173(3) 0.0527(9) Uani 1 1 d . . . . .
H026 H 0.072364 0.568166 0.396264 0.063 Uiso 1 1 calc R U . . .
C028 C 0.4305(3) 0.6303(2) -0.1844(2) 0.0404(7) Uani 1 1 d . . . . .
C029 C 0.1949(3) 1.0203(3) 0.5416(3) 0.0607(10) Uani 1 1 d . . . . .
H029 H 0.233783 1.074630 0.557059 0.073 Uiso 1 1 calc R U . . .
C030 C 0.3285(3) 0.6613(3) 0.4824(3) 0.0621(10) Uani 1 1 d . . . . .
H030 H 0.392731 0.684980 0.504267 0.075 Uiso 1 1 calc R U . . .
C031 C 0.3512(3) 1.1383(3) 0.2465(3) 0.0557(9) Uani 1 1 d . . . . .
H031 H 0.302190 1.179111 0.213433 0.067 Uiso 1 1 calc R U . . .
C032 C 0.1662(3) 1.1408(3) 0.0547(3) 0.0606(10) Uani 1 1 d . . . . .
H032 H 0.126372 1.158509 0.114208 0.073 Uiso 1 1 calc R U . . .
C033 C 0.0818(3) 0.8598(3) 0.5017(2) 0.0511(8) Uani 1 1 d . . . . .
H033 H 0.043295 0.804271 0.488448 0.061 Uiso 1 1 calc R U . . .
C034 C 0.3005(3) 1.0349(3) -0.0363(3) 0.0578(9) Uani 1 1 d . . . . .
H034 H 0.350733 0.981189 -0.038211 0.069 Uiso 1 1 calc R U . . .
C035 C 0.2473(3) 0.7251(3) -0.1952(3) 0.0503(8) Uani 1 1 d . . . . .
H035 H 0.244478 0.706185 -0.259079 0.060 Uiso 1 1 calc R U . . .
N037 N 0.1004(3) 0.8681(2) 0.5955(2) 0.0606(8) Uani 1 1 d . . . . .
C038 C 0.2897(3) 0.7068(3) 0.3983(2) 0.0486(8) Uani 1 1 d . . . . .
H038 H 0.328427 0.760373 0.363892 0.058 Uiso 1 1 calc R U . . .
C039 C 0.1253(3) 0.5741(3) 0.1420(3) 0.0554(9) Uani 1 1 d . . . . .
H039 H 0.201342 0.585286 0.119822 0.066 Uiso 1 1 calc R U . . .
C040 C 0.4356(3) 0.9771(3) 0.2788(3) 0.0606(10) Uani 1 1 d . . . . .
H040 H 0.442885 0.909985 0.268186 0.073 Uiso 1 1 calc R U . . .
C041 C 0.5999(3) 0.6460(3) 0.1217(3) 0.0521(9) Uani 1 1 d . . . . .
H041 H 0.655636 0.628819 0.161906 0.063 Uiso 1 1 calc R U . . .
C042 C -0.1028(3) 0.5393(3) 0.2063(3) 0.0586(10) Uani 1 1 d . . . . .
H042 H -0.179000 0.527891 0.227145 0.070 Uiso 1 1 calc R U . . .
C043 C 0.1572(3) 0.9471(3) 0.6148(3) 0.0636(10) Uani 1 1 d . . . . .
H043 H 0.171822 0.953113 0.679474 0.076 Uiso 1 1 calc R U . . .
C044 C 0.6056(3) 0.5199(3) -0.2579(3) 0.0625(10) Uani 1 1 d . . . . .
H044 H 0.665476 0.482267 -0.286907 0.075 Uiso 1 1 calc R U . . .
C045 C 0.2723(4) 0.5808(3) 0.5343(3) 0.0675(11) Uani 1 1 d . . . . .
H045 H 0.298408 0.550725 0.590874 0.081 Uiso 1 1 calc R U . . .
C046 C 0.0718(4) 0.4952(3) 0.1104(3) 0.0792(13) Uani 1 1 d . . . . .
H046 H 0.112338 0.453021 0.067469 0.095 Uiso 1 1 calc R U . . .
C047 C 0.5148(3) 0.5429(3) -0.3112(3) 0.0608(10) Uani 1 1 d . . . . .
H047 H 0.515905 0.518920 -0.373472 0.073 Uiso 1 1 calc R U . . .
C049 C -0.0422(4) 0.4781(3) 0.1424(3) 0.0782(13) Uani 1 1 d . . . . .
H049 H -0.077437 0.424922 0.120352 0.094 Uiso 1 1 calc R U . . .
C050 C 0.2852(4) 1.0919(3) -0.1246(3) 0.0754(12) Uani 1 1 d . . . . .
H050 H 0.326122 1.076257 -0.184381 0.090 Uiso 1 1 calc R U . . .
C052 C 0.1739(3) 1.0112(3) 0.4453(3) 0.0521(8) Uani 1 1 d . . . . .
H052 H 0.198169 1.060104 0.395839 0.062 Uiso 1 1 calc R U . . .
C053 C 0.1512(4) 1.1962(3) -0.0338(3) 0.0724(12) Uani 1 1 d . . . . .
H053 H 0.101589 1.250405 -0.032811 0.087 Uiso 1 1 calc R U . . .
C054 C 0.4159(4) 1.1779(3) 0.3099(3) 0.0666(11) Uani 1 1 d . . . . .
H054 H 0.409169 1.245068 0.320598 0.080 Uiso 1 1 calc R U . . .
B055 B 0.6660(4) 0.7131(3) 0.4038(3) 0.0588(11) Uani 1 1 d . . . . .
C056 C 0.5014(4) 1.0175(3) 0.3419(4) 0.0783(13) Uani 1 1 d . . . . .
H056 H 0.552464 0.977554 0.373544 0.094 Uiso 1 1 calc R U . . .
C058 C 0.4909(4) 1.1181(4) 0.3577(4) 0.0811(13) Uani 1 1 d . . . . .
H058 H 0.534441 1.145141 0.400532 0.097 Uiso 1 1 calc R U . . .
C059 C 0.2100(4) 1.1707(3) -0.1228(3) 0.0742(13) Uani 1 1 d . . . . .
H059 H 0.198717 1.206878 -0.181595 0.089 Uiso 1 1 calc R U . . .
C60 C 0.1776(4) 0.5460(3) 0.5012(3) 0.0688(11) Uani 1 1 d . . . . .
H60 H 0.140327 0.491401 0.535033 0.083 Uiso 1 1 calc R U . . .
F2 F 0.7738(3) 0.7419(3) 0.4056(3) 0.1492(15) Uani 1 1 d . . . . .
F3 F 0.6244(3) 0.6787(3) 0.4963(2) 0.1291(12) Uani 1 1 d . . . . .
F5 F 0.6008(4) 0.7900(2) 0.3727(3) 0.1560(16) Uani 1 1 d . . . . .
O1 O -0.0669(3) 0.7537(2) 0.7203(2) 0.0794(8) Uani 1 1 d . . . . .
H1 H -0.011812 0.779364 0.686549 0.119 Uiso 1 1 calc R U . . .
C2 C -0.1091(5) 0.6788(4) 0.6679(4) 0.0963(16) Uani 1 1 d . . . . .
H2A H -0.141341 0.709051 0.611734 0.145 Uiso 1 1 calc R U . . .
H2B H -0.166003 0.642046 0.711030 0.145 Uiso 1 1 calc R U . . .
H2C H -0.048357 0.634809 0.645462 0.145 Uiso 1 1 calc R U . . .
F14 F 0.6672(3) 0.6388(2) 0.3404(2) 0.1016(9) Uani 1 1 d . . . . .
Cu1 Cu 0.27644(3) 0.81302(3) 0.14011(3) 0.03883(13) 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
P002 C008 1.872(3) . ?
P002 C010 1.834(3) . ?
P002 C018 1.831(3) . ?
P002 Cu1 2.2627(9) . ?
P003 C011 1.882(3) . ?
P003 C014 1.834(3) . ?
P003 C015 1.838(3) . ?
P003 Cu1 2.2518(9) . ?
N24 C61 1.364(4) . ?
N24 C024 1.340(4) . ?
N24 Cu1 2.086(2) . ?
N26 C019 1.366(4) . ?
N26 C044 1.320(4) . ?
C61 C62 1.466(4) . ?
C61 C022 1.406(4) . ?
C62 N25 1.379(4) . ?
C62 C012 1.394(4) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 N023 1.466(4) . ?
N25 C020 1.346(4) . ?
N25 Cu1 2.077(2) . ?
C010 C026 1.393(4) . ?
C010 C038 1.397(4) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 N023 1.461(4) . ?
C012 C019 1.466(4) . ?
C012 C025 1.407(4) . ?
N27 C028 1.362(4) . ?
N27 C047 1.325(4) . ?
C014 C032 1.401(5) . ?
C014 C034 1.404(5) . ?
C015 C031 1.412(5) . ?
C015 C040 1.391(5) . ?
C016 N023 1.402(4) . ?
C016 C033 1.411(4) . ?
C016 C052 1.397(4) . ?
C017 H017 0.9300 . ?
C017 C018 1.409(4) . ?
C017 C042 1.393(5) . ?
C018 C039 1.402(4) . ?
C019 C028 1.404(4) . ?
C020 H020 0.9300 . ?
C020 C041 1.392(4) . ?
C021 H021 0.9300 . ?
C021 C024 1.385(4) . ?
C021 C035 1.384(5) . ?
C022 C028 1.461(4) . ?
C022 C035 1.404(4) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C041 1.372(5) . ?
C026 H026 0.9300 . ?
C026 C60 1.394(5) . ?
C029 H029 0.9300 . ?
C029 C043 1.390(5) . ?
C029 C052 1.383(5) . ?
C030 H030 0.9300 . ?
C030 C038 1.386(5) . ?
C030 C045 1.388(5) . ?
C031 H031 0.9300 . ?
C031 C054 1.377(5) . ?
C032 H032 0.9300 . ?
C032 C053 1.400(5) . ?
C033 H033 0.9300 . ?
C033 N037 1.339(4) . ?
C034 H034 0.9300 . ?
C034 C050 1.408(5) . ?
C035 H035 0.9300 . ?
N037 C043 1.340(5) . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C039 C046 1.381(5) . ?
C040 H040 0.9300 . ?
C040 C056 1.387(5) . ?
C041 H041 0.9300 . ?
C042 H042 0.9300 . ?
C042 C049 1.372(6) . ?
C043 H043 0.9300 . ?
C044 H044 0.9300 . ?
C044 C047 1.397(5) . ?
C045 H045 0.9300 . ?
C045 C60 1.377(5) . ?
C046 H046 0.9300 . ?
C046 C049 1.393(6) . ?
C047 H047 0.9300 . ?
C049 H049 0.9300 . ?
C050 H050 0.9300 . ?
C050 C059 1.375(6) . ?
C052 H052 0.9300 . ?
C053 H053 0.9300 . ?
C053 C059 1.382(6) . ?
C054 H054 0.9300 . ?
C054 C058 1.385(6) . ?
B055 F2 1.357(5) . ?
B055 F3 1.345(5) . ?
B055 F5 1.357(5) . ?
B055 F14 1.373(5) . ?
C056 H056 0.9300 . ?
C056 C058 1.393(6) . ?
C058 H058 0.9300 . ?
C059 H059 0.9300 . ?
C60 H60 0.9300 . ?
O1 H1 0.8200 . ?
O1 C2 1.420(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C008 P002 Cu1 108.39(10) . . ?
C010 P002 C008 104.39(13) . . ?
C010 P002 Cu1 117.95(10) . . ?
C018 P002 C008 105.23(14) . . ?
C018 P002 C010 102.86(13) . . ?
C018 P002 Cu1 116.70(11) . . ?
C011 P003 Cu1 107.00(10) . . ?
C014 P003 C011 101.65(14) . . ?
C014 P003 C015 106.27(15) . . ?
C014 P003 Cu1 115.94(11) . . ?
C015 P003 C011 103.20(14) . . ?
C015 P003 Cu1 120.40(11) . . ?
C61 N24 Cu1 112.85(18) . . ?
C024 N24 C61 118.0(3) . . ?
C024 N24 Cu1 129.1(2) . . ?
C044 N26 C019 115.8(3) . . ?
N24 C61 C62 117.1(2) . . ?
N24 C61 C022 122.6(3) . . ?
C022 C61 C62 120.3(3) . . ?
N25 C62 C61 116.2(2) . . ?
N25 C62 C012 123.1(3) . . ?
C012 C62 C61 120.7(3) . . ?
P002 C008 H00A 109.4 . . ?
P002 C008 H00B 109.4 . . ?
H00A C008 H00B 108.0 . . ?
N023 C008 P002 111.0(2) . . ?
N023 C008 H00A 109.4 . . ?
N023 C008 H00B 109.4 . . ?
C62 N25 Cu1 113.09(18) . . ?
C020 N25 C62 116.6(3) . . ?
C020 N25 Cu1 130.2(2) . . ?
C026 C010 P002 122.5(2) . . ?
C026 C010 C038 118.6(3) . . ?
C038 C010 P002 118.9(2) . . ?
P003 C011 H01A 108.5 . . ?
P003 C011 H01B 108.5 . . ?
H01A C011 H01B 107.5 . . ?
N023 C011 P003 115.3(2) . . ?
N023 C011 H01A 108.5 . . ?
N023 C011 H01B 108.5 . . ?
C62 C012 C019 118.9(3) . . ?
C62 C012 C025 118.2(3) . . ?
C025 C012 C019 122.9(3) . . ?
C047 N27 C028 116.0(3) . . ?
C032 C014 P003 124.2(3) . . ?
C032 C014 C034 118.2(3) . . ?
C034 C014 P003 117.5(3) . . ?
C031 C015 P003 122.1(3) . . ?
C040 C015 P003 118.8(3) . . ?
C040 C015 C031 118.7(3) . . ?
N023 C016 C033 121.5(3) . . ?
C052 C016 N023 123.0(3) . . ?
C052 C016 C033 115.4(3) . . ?
C018 C017 H017 119.8 . . ?
C042 C017 H017 119.8 . . ?
C042 C017 C018 120.3(3) . . ?
C017 C018 P002 124.3(2) . . ?
C039 C018 P002 116.7(2) . . ?
C039 C018 C017 118.8(3) . . ?
N26 C019 C012 118.0(3) . . ?
N26 C019 C028 121.3(3) . . ?
C028 C019 C012 120.6(3) . . ?
N25 C020 H020 118.3 . . ?
N25 C020 C041 123.5(3) . . ?
C041 C020 H020 118.3 . . ?
C024 C021 H021 120.4 . . ?
C035 C021 H021 120.4 . . ?
C035 C021 C024 119.2(3) . . ?
C61 C022 C028 119.0(3) . . ?
C035 C022 C61 117.6(3) . . ?
C035 C022 C028 123.4(3) . . ?
C011 N023 C008 115.9(2) . . ?
C016 N023 C008 122.7(2) . . ?
C016 N023 C011 121.4(2) . . ?
N24 C024 C021 123.1(3) . . ?
N24 C024 H024 118.5 . . ?
C021 C024 H024 118.5 . . ?
C012 C025 H025 120.5 . . ?
C041 C025 C012 119.0(3) . . ?
C041 C025 H025 120.5 . . ?
C010 C026 H026 119.8 . . ?
C010 C026 C60 120.4(3) . . ?
C60 C026 H026 119.8 . . ?
N27 C028 C019 121.5(3) . . ?
N27 C028 C022 118.2(3) . . ?
C019 C028 C022 120.3(3) . . ?
C043 C029 H029 120.5 . . ?
C052 C029 H029 120.5 . . ?
C052 C029 C043 119.0(3) . . ?
C038 C030 H030 119.7 . . ?
C038 C030 C045 120.6(3) . . ?
C045 C030 H030 119.7 . . ?
C015 C031 H031 119.7 . . ?
C054 C031 C015 120.5(4) . . ?
C054 C031 H031 119.7 . . ?
C014 C032 H032 119.6 . . ?
C053 C032 C014 120.8(4) . . ?
C053 C032 H032 119.6 . . ?
C016 C033 H033 117.7 . . ?
N037 C033 C016 124.6(3) . . ?
N037 C033 H033 117.7 . . ?
C014 C034 H034 119.8 . . ?
C014 C034 C050 120.3(4) . . ?
C050 C034 H034 119.8 . . ?
C021 C035 C022 119.6(3) . . ?
C021 C035 H035 120.2 . . ?
C022 C035 H035 120.2 . . ?
C033 N037 C043 118.1(3) . . ?
C010 C038 H038 119.8 . . ?
C030 C038 C010 120.4(3) . . ?
C030 C038 H038 119.8 . . ?
C018 C039 H039 120.0 . . ?
C046 C039 C018 120.0(3) . . ?
C046 C039 H039 120.0 . . ?
C015 C040 H040 119.7 . . ?
C056 C040 C015 120.6(4) . . ?
C056 C040 H040 119.7 . . ?
C020 C041 H041 120.2 . . ?
C025 C041 C020 119.7(3) . . ?
C025 C041 H041 120.2 . . ?
C017 C042 H042 120.0 . . ?
C049 C042 C017 120.0(4) . . ?
C049 C042 H042 120.0 . . ?
C029 C043 H043 118.9 . . ?
N037 C043 C029 122.2(3) . . ?
N037 C043 H043 118.9 . . ?
N26 C044 H044 118.5 . . ?
N26 C044 C047 123.1(3) . . ?
C047 C044 H044 118.5 . . ?
C030 C045 H045 120.3 . . ?
C60 C045 C030 119.3(3) . . ?
C60 C045 H045 120.3 . . ?
C039 C046 H046 119.7 . . ?
C039 C046 C049 120.6(4) . . ?
C049 C046 H046 119.7 . . ?
N27 C047 C044 122.3(3) . . ?
N27 C047 H047 118.8 . . ?
C044 C047 H047 118.8 . . ?
C042 C049 C046 120.3(4) . . ?
C042 C049 H049 119.8 . . ?
C046 C049 H049 119.8 . . ?
C034 C050 H050 119.8 . . ?
C059 C050 C034 120.3(4) . . ?
C059 C050 H050 119.8 . . ?
C016 C052 H052 119.6 . . ?
C029 C052 C016 120.7(3) . . ?
C029 C052 H052 119.6 . . ?
C032 C053 H053 119.9 . . ?
C059 C053 C032 120.1(4) . . ?
C059 C053 H053 119.9 . . ?
C031 C054 H054 119.9 . . ?
C031 C054 C058 120.1(4) . . ?
C058 C054 H054 119.9 . . ?
F2 B055 F14 108.7(4) . . ?
F3 B055 F2 107.9(4) . . ?
F3 B055 F5 109.8(4) . . ?
F3 B055 F14 109.8(4) . . ?
F5 B055 F2 111.2(4) . . ?
F5 B055 F14 109.4(4) . . ?
C040 C056 H056 120.1 . . ?
C040 C056 C058 119.8(4) . . ?
C058 C056 H056 120.1 . . ?
C054 C058 C056 120.2(4) . . ?
C054 C058 H058 119.9 . . ?
C056 C058 H058 119.9 . . ?
C050 C059 C053 120.2(4) . . ?
C050 C059 H059 119.9 . . ?
C053 C059 H059 119.9 . . ?
C026 C60 H60 119.7 . . ?
C045 C60 C026 120.6(4) . . ?
C045 C60 H60 119.7 . . ?
C2 O1 H1 109.5 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P003 Cu1 P002 106.53(3) . . ?
N24 Cu1 P002 110.75(7) . . ?
N24 Cu1 P003 112.28(7) . . ?
N25 Cu1 P002 115.41(7) . . ?
N25 Cu1 P003 127.91(7) . . ?
N25 Cu1 N24 80.72(9) . . ?

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
P002 C008 N023 C011 87.3(3) . . . . ?
P002 C008 N023 C016 -93.2(3) . . . . ?
P002 C010 C026 C60 178.5(3) . . . . ?
P002 C010 C038 C030 -179.3(3) . . . . ?
P002 C018 C039 C046 175.4(3) . . . . ?
P003 C011 N023 C008 -85.5(3) . . . . ?
P003 C011 N023 C016 95.0(3) . . . . ?
P003 C014 C032 C053 -175.1(3) . . . . ?
P003 C014 C034 C050 175.9(3) . . . . ?
P003 C015 C031 C054 169.5(3) . . . . ?
P003 C015 C040 C056 -170.4(3) . . . . ?
N24 C61 C62 N25 0.1(4) . . . . ?
N24 C61 C62 C012 179.5(3) . . . . ?
N24 C61 C022 C028 -178.2(3) . . . . ?
N24 C61 C022 C035 1.0(4) . . . . ?
N26 C019 C028 N27 1.3(5) . . . . ?
N26 C019 C028 C022 -177.3(3) . . . . ?
N26 C044 C047 N27 1.3(6) . . . . ?
C61 N24 C024 C021 -0.6(5) . . . . ?
C61 C62 N25 C020 178.7(3) . . . . ?
C61 C62 N25 Cu1 2.2(3) . . . . ?
C61 C62 C012 C019 0.7(4) . . . . ?
C61 C62 C012 C025 -179.0(3) . . . . ?
C61 C022 C028 N27 178.1(3) . . . . ?
C61 C022 C028 C019 -3.3(4) . . . . ?
C61 C022 C035 C021 -0.7(5) . . . . ?
C62 C61 C022 C028 1.9(4) . . . . ?
C62 C61 C022 C035 -178.9(3) . . . . ?
C62 N25 C020 C041 0.1(5) . . . . ?
C62 C012 C019 N26 178.6(3) . . . . ?
C62 C012 C019 C028 -2.1(4) . . . . ?
C62 C012 C025 C041 0.5(5) . . . . ?
C008 P002 C010 C026 86.4(3) . . . . ?
C008 P002 C010 C038 -94.9(3) . . . . ?
C008 P002 C018 C017 -23.6(3) . . . . ?
C008 P002 C018 C039 161.4(3) . . . . ?
N25 C62 C012 C019 180.0(3) . . . . ?
N25 C62 C012 C025 0.3(4) . . . . ?
N25 C020 C041 C025 0.6(5) . . . . ?
C010 P002 C008 N023 80.1(2) . . . . ?
C010 P002 C018 C017 85.4(3) . . . . ?
C010 P002 C018 C039 -89.5(3) . . . . ?
C010 C026 C60 C045 1.0(6) . . . . ?
C011 P003 C014 C032 24.1(3) . . . . ?
C011 P003 C014 C034 -152.0(3) . . . . ?
C011 P003 C015 C031 -62.1(3) . . . . ?
C011 P003 C015 C040 109.6(3) . . . . ?
C012 C62 N25 C020 -0.6(4) . . . . ?
C012 C62 N25 Cu1 -177.1(2) . . . . ?
C012 C019 C028 N27 -178.0(3) . . . . ?
C012 C019 C028 C022 3.4(4) . . . . ?
C012 C025 C041 C020 -0.9(5) . . . . ?
C014 P003 C011 N023 163.2(2) . . . . ?
C014 P003 C015 C031 44.4(3) . . . . ?
C014 P003 C015 C040 -143.9(3) . . . . ?
C014 C032 C053 C059 -0.1(6) . . . . ?
C014 C034 C050 C059 -0.9(6) . . . . ?
C015 P003 C011 N023 -86.7(2) . . . . ?
C015 P003 C014 C032 -83.5(3) . . . . ?
C015 P003 C014 C034 100.4(3) . . . . ?
C015 C031 C054 C058 1.4(6) . . . . ?
C015 C040 C056 C058 -0.2(7) . . . . ?
C016 C033 N037 C043 -1.0(6) . . . . ?
C017 C018 C039 C046 0.2(5) . . . . ?
C017 C042 C049 C046 -0.4(7) . . . . ?
C018 P002 C008 N023 -172.0(2) . . . . ?
C018 P002 C010 C026 -23.3(3) . . . . ?
C018 P002 C010 C038 155.5(3) . . . . ?
C018 C017 C042 C049 1.1(5) . . . . ?
C018 C039 C046 C049 0.5(7) . . . . ?
C019 N26 C044 C047 -0.9(6) . . . . ?
C019 C012 C025 C041 -179.2(3) . . . . ?
C022 C61 C62 N25 -180.0(3) . . . . ?
C022 C61 C62 C012 -0.6(4) . . . . ?
N023 C016 C033 N037 -178.7(3) . . . . ?
N023 C016 C052 C029 179.4(3) . . . . ?
C024 N24 C61 C62 179.6(3) . . . . ?
C024 N24 C61 C022 -0.3(4) . . . . ?
C024 C021 C035 C022 -0.2(5) . . . . ?
C025 C012 C019 N26 -1.7(5) . . . . ?
C025 C012 C019 C028 177.6(3) . . . . ?
C026 C010 C038 C030 -0.5(5) . . . . ?
C028 N27 C047 C044 -0.3(5) . . . . ?
C028 C022 C035 C021 178.5(3) . . . . ?
C030 C045 C60 C026 -1.0(7) . . . . ?
C031 C015 C040 C056 1.6(6) . . . . ?
C031 C054 C058 C056 0.1(7) . . . . ?
C032 C014 C034 C050 -0.5(5) . . . . ?
C032 C053 C059 C050 -1.3(7) . . . . ?
C033 C016 N023 C008 -5.1(4) . . . . ?
C033 C016 N023 C011 174.3(3) . . . . ?
C033 C016 C052 C029 0.8(5) . . . . ?
C033 N037 C043 C029 1.2(6) . . . . ?
C034 C014 C032 C053 1.0(5) . . . . ?
C034 C050 C059 C053 1.8(7) . . . . ?
C035 C021 C024 N24 0.9(5) . . . . ?
C035 C022 C028 N27 -1.1(5) . . . . ?
C035 C022 C028 C019 177.6(3) . . . . ?
C038 C010 C026 C60 -0.2(5) . . . . ?
C038 C030 C045 C60 0.3(6) . . . . ?
C039 C046 C049 C042 -0.4(7) . . . . ?
C040 C015 C031 C054 -2.3(5) . . . . ?
C040 C056 C058 C054 -0.7(7) . . . . ?
C042 C017 C018 P002 -175.8(2) . . . . ?
C042 C017 C018 C039 -1.0(5) . . . . ?
C043 C029 C052 C016 -0.6(6) . . . . ?
C044 N26 C019 C012 179.0(3) . . . . ?
C044 N26 C019 C028 -0.3(5) . . . . ?
C045 C030 C038 C010 0.5(6) . . . . ?
C047 N27 C028 C019 -0.9(5) . . . . ?
C047 N27 C028 C022 177.7(3) . . . . ?
C052 C016 N023 C008 176.3(3) . . . . ?
C052 C016 N023 C011 -4.3(4) . . . . ?
C052 C016 C033 N037 0.0(5) . . . . ?
C052 C029 C043 N037 -0.4(6) . . . . ?
Cu1 P002 C008 N023 -46.5(2) . . . . ?
Cu1 P002 C010 C026 -153.3(2) . . . . ?
Cu1 P002 C010 C038 25.5(3) . . . . ?
Cu1 P002 C018 C017 -143.8(2) . . . . ?
Cu1 P002 C018 C039 41.2(3) . . . . ?
Cu1 P003 C011 N023 41.2(2) . . . . ?
Cu1 P003 C014 C032 139.8(3) . . . . ?
Cu1 P003 C014 C034 -36.3(3) . . . . ?
Cu1 P003 C015 C031 178.8(2) . . . . ?
Cu1 P003 C015 C040 -9.5(3) . . . . ?
Cu1 N24 C61 C62 -2.4(3) . . . . ?
Cu1 N24 C61 C022 177.7(2) . . . . ?
Cu1 N24 C024 C021 -178.3(3) . . . . ?
Cu1 N25 C020 C041 176.0(3) . . . . ?

_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_220520e
_database_code_depnum_ccdc_archive 'CCDC 2381232'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H72 Cu2 F6 N8 O6 P4 S2'
_chemical_formula_weight         1766.61

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.228(2)
_cell_length_b                   21.227(2)
_cell_length_c                   19.952(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.407(3)
_cell_angle_gamma                90
_cell_volume                     8451.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3700
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38817
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             14582
_reflns_number_gt                6089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+180.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14582
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     3209
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.1874
_refine_ls_wR_factor_ref         0.3849
_refine_ls_wR_factor_gt          0.3599
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52271(10) 0.53968(8) 0.19368(9) 0.0453(5) Uani 1 1 d . U . . .
Cu2 Cu 0.98176(11) 0.56317(15) 0.28853(11) 0.0843(9) Uani 1 1 d . U . . .
F1 F 0.3535(8) 0.6729(6) 0.3762(8) 0.160(5) Uani 1 1 d D U . . .
F2 F 0.3792(9) 0.7485(8) 0.4447(8) 0.189(6) Uani 1 1 d D U . . .
F3 F 0.3187(9) 0.7673(8) 0.3508(10) 0.191(6) Uani 1 1 d D U . . .
F4 F 0.2138(7) 0.3419(8) 0.1274(8) 0.136(4) Uani 1 1 d . U . . .
F5 F 0.1913(7) 0.4340(8) 0.1697(9) 0.151(5) Uani 1 1 d . U . . .
F6 F 0.1364(8) 0.4014(8) 0.0809(8) 0.142(5) Uani 1 1 d . U . . .
N1 N 0.4966(7) 0.5309(6) 0.3583(6) 0.056(2) Uani 1 1 d . U . . .
N2 N 0.4447(9) 0.3991(8) 0.4566(8) 0.077(3) Uani 1 1 d . U . . .
N3 N 0.5568(6) 0.5005(6) 0.1125(6) 0.047(2) Uani 1 1 d . U . . .
N4 N 0.5264(7) 0.6189(6) 0.1377(7) 0.057(2) Uani 1 1 d . U . . .
N5 N 1.0403(8) 0.5788(10) 0.1376(8) 0.098(3) Uani 1 1 d . U . . .
N7 N 0.9389(7) 0.5937(9) 0.3655(7) 0.076(3) Uani 1 1 d . U . . .
N8 N 0.9753(7) 0.4772(9) 0.3353(7) 0.075(3) Uani 1 1 d . U . . .
O1 O 0.4406(10) 0.8116(8) 0.3308(11) 0.160(6) Uani 1 1 d . U . . .
O2 O 0.4464(10) 0.7132(9) 0.2928(11) 0.154(5) Uani 1 1 d . U . . .
O3 O 0.4849(11) 0.7196(10) 0.3831(12) 0.162(6) Uani 1 1 d . U . . .
O4 O 0.0629(9) 0.3938(8) 0.1791(9) 0.121(5) Uani 1 1 d . U . . .
O5 O 0.0902(8) 0.2950(9) 0.1581(9) 0.131(5) Uani 1 1 d . U . . .
O6 O 0.1525(9) 0.3434(9) 0.2570(10) 0.140(5) Uani 1 1 d . U . . .
P1 P 0.4270(2) 0.51840(19) 0.2289(2) 0.0460(10) Uani 1 1 d . U . . .
P2 P 0.5978(2) 0.55036(19) 0.2880(2) 0.0501(10) Uani 1 1 d . U . . .
P3 P 1.0838(2) 0.5927(3) 0.2749(2) 0.0761(15) Uani 1 1 d . U . . .
P4 P 0.9261(3) 0.5530(4) 0.1832(3) 0.0903(16) Uani 1 1 d . U . . .
S1 S 0.4409(3) 0.7525(2) 0.3427(3) 0.0809(16) Uani 1 1 d D U . . .
S2 S 0.1115(3) 0.3463(3) 0.1904(4) 0.0990(19) Uani 1 1 d D U . . .
C1 C 0.4338(9) 0.5510(7) 0.3159(8) 0.061(3) Uani 1 1 d D U . . .
H1A H 0.431300 0.596608 0.314264 0.073 Uiso 1 1 d DR U . . .
H1B H 0.396460 0.535701 0.336280 0.11(7) Uiso 1 1 d DR . . . .
C2 C 0.5535(8) 0.5714(8) 0.3596(8) 0.061(3) Uani 1 1 d . U . . .
H2A H 0.583648 0.566666 0.402381 0.074 Uiso 1 1 calc R U . . .
H2B H 0.539023 0.615006 0.355334 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4442(10) 0.4469(7) 0.4130(8) 0.071(3) Uani 1 1 d . U . . .
H3 H 0.402840 0.458052 0.388163 0.086 Uiso 1 1 calc DR U . . .
C4 C 0.4979(9) 0.4806(8) 0.4013(8) 0.060(3) Uani 1 1 d . U . . .
C5 C 0.5565(10) 0.4612(9) 0.4395(9) 0.070(3) Uani 1 1 d . U . . .
H5 H 0.595579 0.482221 0.433941 0.084 Uiso 1 1 calc R U . . .
C89 C 0.5616(11) 0.4115(9) 0.4867(9) 0.075(4) Uani 1 1 d . U . . .
H89 H 0.601542 0.398173 0.512576 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5005(11) 0.3855(9) 0.4897(9) 0.074(4) Uani 1 1 d . U . . .
H7 H 0.500622 0.352876 0.520823 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4014(8) 0.4413(8) 0.2393(8) 0.058(3) Uani 1 1 d . U . . .
C9 C 0.4378(9) 0.3910(8) 0.2243(9) 0.067(3) Uani 1 1 d . U . . .
H9 H 0.474272 0.398855 0.202463 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4245(10) 0.3282(9) 0.2391(9) 0.077(4) Uani 1 1 d . U . . .
H10 H 0.455259 0.296640 0.234255 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3633(10) 0.3138(10) 0.2617(10) 0.084(4) Uani 1 1 d . U . . .
H11 H 0.348844 0.272604 0.266038 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3265(9) 0.3654(9) 0.2769(10) 0.075(4) Uani 1 1 d . U . . .
H12 H 0.289323 0.358551 0.297884 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3424(9) 0.4261(10) 0.2623(9) 0.076(3) Uani 1 1 d . U . . .
H13 H 0.312543 0.458172 0.268042 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3563(8) 0.5600(7) 0.1856(8) 0.066(3) Uani 1 1 d D U . . .
C15 C 0.3033(8) 0.5296(9) 0.1456(8) 0.074(3) Uani 1 1 d D U . . .
H15 H 0.301239 0.485823 0.146481 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2534(9) 0.5627(8) 0.1045(10) 0.089(4) Uani 1 1 d D U . . .
H16 H 0.219525 0.540990 0.076701 0.107 Uiso 1 1 calc R U . . .
C17 C 0.2537(9) 0.6275(8) 0.1046(10) 0.085(4) Uani 1 1 d D U . . .
H17 H 0.219036 0.649712 0.078573 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3057(8) 0.6592(9) 0.1438(9) 0.084(4) Uani 1 1 d D U . . .
H18 H 0.307008 0.702982 0.143068 0.100 Uiso 1 1 calc R U . . .
C19 C 0.3565(9) 0.6256(7) 0.1845(9) 0.075(3) Uani 1 1 d D U . . .
H19 H 0.391068 0.647417 0.211203 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6481(9) 0.4814(8) 0.3197(9) 0.065(3) Uani 1 1 d . U . . .
C21 C 0.6250(9) 0.4245(9) 0.2946(9) 0.069(3) Uani 1 1 d . U . . .
H21 H 0.585426 0.422048 0.263651 0.083 Uiso 1 1 calc R U . . .
C22 C 0.6626(10) 0.3671(9) 0.3164(10) 0.081(4) Uani 1 1 d . U . . .
H22 H 0.649989 0.326903 0.300574 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7181(10) 0.3798(10) 0.3624(10) 0.083(4) Uani 1 1 d . U . . .
H23 H 0.743975 0.345277 0.379245 0.100 Uiso 1 1 calc R U . . .
C24 C 0.7396(10) 0.4354(10) 0.3861(10) 0.081(4) Uani 1 1 d . U . . .
H24 H 0.777538 0.437566 0.419423 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7078(9) 0.4896(9) 0.3631(9) 0.073(3) Uani 1 1 d . U . . .
H25 H 0.725143 0.529279 0.375700 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6566(9) 0.6122(8) 0.2887(8) 0.072(3) Uani 1 1 d D U . . .
C27 C 0.6879(8) 0.6178(9) 0.2324(9) 0.076(3) Uani 1 1 d D U . . .
H27 H 0.672881 0.590723 0.196421 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7388(9) 0.6585(9) 0.2228(10) 0.098(4) Uani 1 1 d D U . . .
H28 H 0.758533 0.660641 0.183910 0.118 Uiso 1 1 calc R U . . .
C29 C 0.7560(10) 0.6954(10) 0.2800(9) 0.091(4) Uani 1 1 d D U . . .
H29 H 0.792794 0.721781 0.280190 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7252(10) 0.6981(10) 0.3371(10) 0.097(4) Uani 1 1 d D U . . .
H30 H 0.736279 0.728991 0.370132 0.116 Uiso 1 1 calc R U . . .
C31 C 0.6770(9) 0.6524(8) 0.3429(9) 0.082(3) Uani 1 1 d D U . . .
H31 H 0.658690 0.648929 0.382596 0.099 Uiso 1 1 calc R U . . .
C32 C 0.5665(8) 0.4441(8) 0.0979(8) 0.058(3) Uani 1 1 d . U . . .
H32 H 0.556184 0.413254 0.127630 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5919(9) 0.4238(9) 0.0400(8) 0.068(3) Uani 1 1 d . U . . .
H33 H 0.600890 0.381494 0.033514 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6027(8) 0.4670(7) -0.0054(8) 0.057(3) Uani 1 1 d . U . . .
H34 H 0.618397 0.455336 -0.044857 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5900(9) 0.5300(8) 0.0072(8) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.5663(8) 0.5463(7) 0.0676(8) 0.056(3) Uani 1 1 d . U . . .
C37 C 0.5516(9) 0.6088(7) 0.0811(8) 0.055(3) Uani 1 1 d . U . . .
C38 C 0.5625(9) 0.6548(8) 0.0351(9) 0.066(3) Uani 1 1 d . U . . .
C39 C 0.5432(10) 0.7167(8) 0.0487(9) 0.072(3) Uani 1 1 d . U . . .
H39 H 0.545358 0.748361 0.016913 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5208(10) 0.7308(8) 0.1093(9) 0.075(4) Uani 1 1 d . U . . .
H40 H 0.511867 0.772032 0.120762 0.090 Uiso 1 1 calc R U . . .
C41 C 0.5122(9) 0.6808(8) 0.1522(9) 0.069(3) Uani 1 1 d . U . . .
H41 H 0.496283 0.689285 0.192444 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5987(9) 0.5812(8) -0.0376(9) 0.069(3) Uani 1 1 d . U . . .
H42 H 0.614123 0.572432 -0.078030 0.083 Uiso 1 1 calc R U . . .
C43 C 0.5862(9) 0.6381(8) -0.0241(9) 0.069(3) Uani 1 1 d . U . . .
H43 H 0.593005 0.669537 -0.054754 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0950(9) 0.5700(12) 0.1908(9) 0.093(3) Uani 1 1 d . U . . .
H44A H 1.132890 0.593323 0.179420 0.111 Uiso 1 1 calc R U . . .
H44B H 1.106967 0.525741 0.191940 0.111 Uiso 1 1 calc R U . . .
C45 C 0.9884(10) 0.5302(11) 0.1284(9) 0.098(3) Uani 1 1 d D U . . .
H45A H 1.006110 0.488048 0.137836 0.118 Uiso 1 1 d DR U . . .
H45B H 0.966873 0.531901 0.081266 0.118 Uiso 1 1 d DR U . . .
C49 C 1.0212(8) 0.6608(7) -0.0316(5) 0.132(5) Uani 1 1 d G U . . .
H49 H 0.999462 0.656592 -0.076194 0.158 Uiso 1 1 calc R U . . .
C50 C 1.0640(8) 0.7114(7) -0.0135(7) 0.120(5) Uani 1 1 d G U . . .
H50 H 1.070883 0.741085 -0.045991 0.143 Uiso 1 1 calc R U . . .
N6 N 1.0964(7) 0.7178(7) 0.0531(8) 0.126(4) Uani 1 1 d G U . . .
C46 C 1.0861(7) 0.6735(8) 0.1017(6) 0.110(4) Uani 1 1 d G U . . .
H46 H 1.107843 0.677722 0.146282 0.132 Uiso 1 1 calc R U . . .
C47 C 1.0433(8) 0.6229(7) 0.0836(6) 0.104(4) Uani 1 1 d G U . . .
C48 C 1.0109(7) 0.6165(7) 0.0169(6) 0.119(4) Uani 1 1 d G U . . .
H48 H 0.982232 0.582664 0.004843 0.143 Uiso 1 1 calc DR U . . .
C51 C 1.1540(9) 0.5559(11) 0.3271(9) 0.082(3) Uani 1 1 d D U . . .
C52 C 1.1601(10) 0.4939(12) 0.3251(10) 0.087(4) Uani 1 1 d . U . . .
H52 H 1.127931 0.472075 0.295331 0.104 Uiso 1 1 calc R U . . .
C53 C 1.2102(9) 0.4586(11) 0.3635(9) 0.089(4) Uani 1 1 d D U . . .
H53 H 1.214528 0.415086 0.360317 0.107 Uiso 1 1 calc R U . . .
C54 C 1.2530(10) 0.4965(12) 0.4073(10) 0.096(4) Uani 1 1 d D U . . .
H54 H 1.290813 0.477151 0.431347 0.115 Uiso 1 1 calc R U . . .
C55 C 1.2462(10) 0.5558(12) 0.4184(11) 0.094(4) Uani 1 1 d . U . . .
H55 H 1.273676 0.575980 0.453892 0.112 Uiso 1 1 calc R U . . .
C56 C 1.1966(9) 0.5888(11) 0.3757(9) 0.088(4) Uani 1 1 d D U . . .
H56 H 1.192382 0.632222 0.379976 0.106 Uiso 1 1 calc R U . . .
C57 C 1.1043(8) 0.6714(10) 0.2766(9) 0.088(3) Uani 1 1 d D U . . .
C58 C 1.1636(9) 0.6923(10) 0.2570(10) 0.094(4) Uani 1 1 d D U . . .
H58 H 1.194693 0.665751 0.242008 0.113 Uiso 1 1 calc R U . . .
C59 C 1.1712(11) 0.7571(10) 0.2624(10) 0.100(5) Uani 1 1 d D U . . .
H59 H 1.212487 0.771911 0.254538 0.121 Uiso 1 1 calc R U . . .
C60 C 1.1275(9) 0.8042(10) 0.2777(10) 0.103(5) Uani 1 1 d D U . . .
H60 H 1.134502 0.847210 0.273489 0.124 Uiso 1 1 calc R U . . .
C61 C 1.0728(9) 0.7778(10) 0.2997(10) 0.094(4) Uani 1 1 d D U . . .
H61 H 1.044000 0.803859 0.319027 0.113 Uiso 1 1 calc R U . . .
C62 C 1.0590(10) 0.7146(9) 0.2943(10) 0.095(4) Uani 1 1 d D U . . .
H62 H 1.017791 0.700272 0.302924 0.114 Uiso 1 1 calc R U . . .
C63 C 0.8869(7) 0.6200(7) 0.1432(8) 0.100(3) Uani 1 1 d G U . . .
C68 C 0.8384(8) 0.6169(7) 0.0852(8) 0.108(4) Uani 1 1 d G U . . .
H68 H 0.826495 0.578212 0.064992 0.129 Uiso 1 1 calc R U . . .
C67 C 0.8078(6) 0.6718(9) 0.0575(6) 0.121(5) Uani 1 1 d G U . . .
H67 H 0.775386 0.669720 0.018713 0.145 Uiso 1 1 calc R U . . .
C66 C 0.8256(8) 0.7296(7) 0.0878(8) 0.115(5) Uani 1 1 d G U . . .
H66 H 0.805125 0.766306 0.069212 0.138 Uiso 1 1 calc R U . . .
C65 C 0.8741(8) 0.7327(7) 0.1457(8) 0.117(5) Uani 1 1 d G U . . .
H65 H 0.885974 0.771386 0.165990 0.140 Uiso 1 1 calc R U . . .
C64 C 0.9047(6) 0.6778(9) 0.1735(6) 0.104(3) Uani 1 1 d G U . . .
H64 H 0.937084 0.679879 0.212270 0.125 Uiso 1 1 calc R U . . .
C69 C 0.8622(10) 0.4979(11) 0.1598(10) 0.097(4) Uani 1 1 d D U . . .
C70 C 0.8167(9) 0.4957(11) 0.2043(10) 0.099(4) Uani 1 1 d D U . . .
H70 H 0.821870 0.521726 0.242280 0.118 Uiso 1 1 calc R U . . .
C71 C 0.7635(10) 0.4543(10) 0.1917(11) 0.101(4) Uani 1 1 d D U . . .
H71 H 0.731268 0.453782 0.220026 0.121 Uiso 1 1 calc R U . . .
C72 C 0.7581(11) 0.4134(11) 0.1369(10) 0.107(4) Uani 1 1 d D U . . .
H72 H 0.720306 0.388101 0.126529 0.128 Uiso 1 1 calc R U . . .
C73 C 0.8083(10) 0.4098(11) 0.0972(11) 0.116(5) Uani 1 1 d D U . . .
H73 H 0.806655 0.379834 0.062892 0.139 Uiso 1 1 calc R U . . .
C74 C 0.8615(10) 0.4524(10) 0.1102(11) 0.104(4) Uani 1 1 d D U . . .
H74 H 0.896486 0.450218 0.085371 0.125 Uiso 1 1 calc R U . . .
C75 C 0.9179(9) 0.6486(12) 0.3830(10) 0.084(4) Uani 1 1 d . U . . .
H75 H 0.920121 0.681338 0.352402 0.101 Uiso 1 1 calc R U . . .
C76 C 0.8927(10) 0.6640(12) 0.4411(10) 0.090(4) Uani 1 1 d . U . . .
H76 H 0.882124 0.704827 0.452475 0.108 Uiso 1 1 calc R U . . .
C77 C 0.8851(9) 0.6119(11) 0.4804(9) 0.079(4) Uani 1 1 d . U . . .
H77 H 0.864485 0.617588 0.518317 0.095 Uiso 1 1 calc R U . . .
C78 C 0.9036(9) 0.5587(11) 0.4687(9) 0.077(3) Uani 1 1 d . U . . .
C79 C 0.9292(9) 0.5465(11) 0.4085(9) 0.074(3) Uani 1 1 d . U . . .
C80 C 0.9476(9) 0.4887(11) 0.3940(9) 0.077(3) Uani 1 1 d . U . . .
C81 C 0.9399(9) 0.4331(12) 0.4348(9) 0.079(3) Uani 1 1 d . U . . .
C82 C 0.9567(10) 0.3815(12) 0.4136(10) 0.087(4) Uani 1 1 d . U . . .
H82 H 0.948755 0.346935 0.439875 0.104 Uiso 1 1 calc R U . . .
C83 C 0.9835(10) 0.3682(13) 0.3606(10) 0.096(4) Uani 1 1 d . U . . .
H83 H 0.994047 0.327392 0.349008 0.115 Uiso 1 1 calc R U . . .
C84 C 0.9949(9) 0.4212(12) 0.3224(10) 0.084(4) Uani 1 1 d . U . . .
H84 H 1.017651 0.415863 0.285940 0.101 Uiso 1 1 calc R U . . .
C85 C 0.8933(8) 0.5068(10) 0.5086(9) 0.074(3) Uani 1 1 d . U . . .
H85 H 0.871860 0.512484 0.545990 0.088 Uiso 1 1 calc R U . . .
C86 C 0.9141(9) 0.4471(11) 0.4940(9) 0.083(3) Uani 1 1 d . U . . .
H86 H 0.910797 0.414841 0.524787 0.100 Uiso 1 1 calc R U . . .
C87 C 0.3700(7) 0.7331(7) 0.3793(9) 0.125(6) Uani 1 1 d D U . . .
C88 C 0.1677(14) 0.3788(14) 0.1381(14) 0.130(6) Uani 1 1 d D 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 N4 2.026(13) . ?
Cu1 N3 2.038(11) . ?
Cu1 P1 2.212(4) . ?
Cu1 P2 2.228(5) . ?
Cu2 N7 1.991(14) . ?
Cu2 N8 2.063(17) . ?
Cu2 P3 2.216(5) . ?
Cu2 P4 2.227(6) . ?
F1 C87 1.320(10) . ?
F2 C87 1.329(10) . ?
F3 C87 1.318(10) . ?
F4 C88 1.26(3) . ?
F5 C88 1.38(3) . ?
F6 C88 1.30(3) . ?
N1 C4 1.367(19) . ?
N1 C2 1.436(19) . ?
N1 C1 1.470(19) . ?
N2 C7 1.24(2) . ?
N2 C3 1.336(19) . ?
N3 C32 1.256(18) . ?
N3 C36 1.357(17) . ?
N4 C37 1.331(19) . ?
N4 C41 1.385(19) . ?
N5 C44 1.42(2) . ?
N5 C47 1.434(19) . ?
N5 C45 1.46(2) . ?
N7 C75 1.31(2) . ?
N7 C79 1.35(2) . ?
N8 C84 1.29(2) . ?
N8 C80 1.40(2) . ?
O1 S1 1.277(17) . ?
O2 S1 1.32(2) . ?
O3 S1 1.30(2) . ?
O4 S2 1.399(17) . ?
O5 S2 1.303(17) . ?
O6 S2 1.448(18) . ?
P1 C8 1.739(17) . ?
P1 C14 1.779(17) . ?
P1 C1 1.852(16) . ?
P2 C26 1.770(17) . ?
P2 C20 1.836(18) . ?
P2 C2 1.859(16) . ?
P3 C57 1.72(2) . ?
P3 C44 1.795(19) . ?
P3 C51 1.80(2) . ?
P4 C69 1.75(2) . ?
P4 C63 1.756(13) . ?
P4 C45 1.86(2) . ?
S1 C87 1.762(10) . ?
S2 C88 1.800(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C5 C89 1.41(2) . ?
C5 H5 0.9300 . ?
C89 C7 1.36(3) . ?
C89 H89 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.36(2) . ?
C8 C13 1.38(2) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.42(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 C19 1.394(9) . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.36(2) . ?
C20 C25 1.38(2) . ?
C21 C22 1.46(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.32(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 C31 1.387(10) . ?
C27 C28 1.381(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.41(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.41(2) . ?
C35 C42 1.44(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.38(2) . ?
C38 C43 1.39(2) . ?
C38 C39 1.41(2) . ?
C39 C40 1.39(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.39(2) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.27(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C49 H49 0.9300 . ?
C50 N6 1.3900 . ?
C50 H50 0.9300 . ?
N6 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C51 C52 1.32(3) . ?
C51 C56 1.378(10) . ?
C52 C53 1.39(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.383(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.29(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.39(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.382(10) . ?
C57 C58 1.394(10) . ?
C58 C59 1.386(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.400(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.375(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.372(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.3900 . ?
C63 C64 1.3900 . ?
C68 C67 1.3900 . ?
C68 H68 0.9300 . ?
C67 C66 1.3900 . ?
C67 H67 0.9300 . ?
C66 C65 1.3900 . ?
C66 H66 0.9300 . ?
C65 C64 1.3900 . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C69 C70 1.379(10) . ?
C69 C74 1.381(10) . ?
C70 C71 1.381(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.386(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.389(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.396(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.38(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.38(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.22(3) . ?
C77 H77 0.9300 . ?
C78 C85 1.40(3) . ?
C78 C79 1.41(2) . ?
C79 C80 1.33(3) . ?
C80 C81 1.46(3) . ?
C81 C82 1.24(3) . ?
C81 C86 1.40(2) . ?
C82 C83 1.30(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.40(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.38(3) . ?
C85 H85 0.9300 . ?
C86 H86 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
N4 Cu1 N3 81.6(5) . . ?
N4 Cu1 P1 117.2(4) . . ?
N3 Cu1 P1 126.6(4) . . ?
N4 Cu1 P2 107.4(4) . . ?
N3 Cu1 P2 116.1(4) . . ?
P1 Cu1 P2 105.27(17) . . ?
N7 Cu2 N8 82.6(7) . . ?
N7 Cu2 P3 122.3(5) . . ?
N8 Cu2 P3 115.8(4) . . ?
N7 Cu2 P4 122.9(5) . . ?
N8 Cu2 P4 106.4(5) . . ?
P3 Cu2 P4 104.4(2) . . ?
C4 N1 C2 121.6(15) . . ?
C4 N1 C1 121.0(14) . . ?
C2 N1 C1 116.8(13) . . ?
C7 N2 C3 115.6(18) . . ?
C32 N3 C36 119.0(13) . . ?
C32 N3 Cu1 131.4(10) . . ?
C36 N3 Cu1 109.6(10) . . ?
C37 N4 C41 116.7(14) . . ?
C37 N4 Cu1 112.9(10) . . ?
C41 N4 Cu1 130.1(11) . . ?
C44 N5 C47 121.7(17) . . ?
C44 N5 C45 117.2(18) . . ?
C47 N5 C45 118.9(15) . . ?
C75 N7 C79 113.8(16) . . ?
C75 N7 Cu2 134.1(14) . . ?
C79 N7 Cu2 112.0(14) . . ?
C84 N8 C80 120.3(18) . . ?
C84 N8 Cu2 132.8(12) . . ?
C80 N8 Cu2 106.7(14) . . ?
C8 P1 C14 107.1(8) . . ?
C8 P1 C1 102.5(7) . . ?
C14 P1 C1 101.6(7) . . ?
C8 P1 Cu1 121.5(6) . . ?
C14 P1 Cu1 114.9(5) . . ?
C1 P1 Cu1 106.7(6) . . ?
C26 P2 C20 104.8(9) . . ?
C26 P2 C2 102.9(7) . . ?
C20 P2 C2 103.7(8) . . ?
C26 P2 Cu1 116.5(6) . . ?
C20 P2 Cu1 118.2(6) . . ?
C2 P2 Cu1 109.0(6) . . ?
C57 P3 C44 102.3(10) . . ?
C57 P3 C51 104.2(10) . . ?
C44 P3 C51 102.5(9) . . ?
C57 P3 Cu2 119.9(6) . . ?
C44 P3 Cu2 107.5(7) . . ?
C51 P3 Cu2 118.0(6) . . ?
C69 P4 C63 99.2(9) . . ?
C69 P4 C45 102.2(10) . . ?
C63 P4 C45 104.0(8) . . ?
C69 P4 Cu2 123.7(7) . . ?
C63 P4 Cu2 118.1(7) . . ?
C45 P4 Cu2 107.1(7) . . ?
O1 S1 O3 128.7(15) . . ?
O1 S1 O2 118.8(14) . . ?
O3 S1 O2 89.7(14) . . ?
O1 S1 C87 109.0(11) . . ?
O3 S1 C87 97.9(11) . . ?
O2 S1 C87 109.9(10) . . ?
O5 S2 O4 110.9(12) . . ?
O5 S2 O6 120.6(13) . . ?
O4 S2 O6 117.4(12) . . ?
O5 S2 C88 102.9(13) . . ?
O4 S2 C88 97.2(14) . . ?
O6 S2 C88 103.2(14) . . ?
N1 C1 P1 110.9(11) . . ?
N1 C1 H1A 110.1 . . ?
P1 C1 H1A 110.2 . . ?
N1 C1 H1B 108.6 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 P2 109.2(11) . . ?
N1 C2 H2A 109.8 . . ?
P2 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
P2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 126.3(18) . . ?
N2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C3 C4 C5 113.2(16) . . ?
C3 C4 N1 125.9(17) . . ?
C5 C4 N1 120.8(17) . . ?
C4 C5 C89 124.2(18) . . ?
C4 C5 H5 117.9 . . ?
C89 C5 H5 117.9 . . ?
C7 C89 C5 111.5(19) . . ?
C7 C89 H89 124.3 . . ?
C5 C89 H89 124.3 . . ?
N2 C7 C89 129.2(19) . . ?
N2 C7 H7 115.4 . . ?
C89 C7 H7 115.4 . . ?
C9 C8 C13 114.7(17) . . ?
C9 C8 P1 122.0(13) . . ?
C13 C8 P1 123.3(14) . . ?
C8 C9 C10 124.8(17) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C11 118.7(19) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 115.2(18) . . ?
C12 C11 H11 122.4 . . ?
C10 C11 H11 122.4 . . ?
C13 C12 C11 122.9(18) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C8 122.3(19) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C15 C14 C19 117.4(17) . . ?
C15 C14 P1 122.2(12) . . ?
C19 C14 P1 120.0(12) . . ?
C16 C15 C14 121.7(18) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 120.3(19) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.4(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.1(19) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 121.1(18) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 123.9(18) . . ?
C21 C20 P2 116.3(14) . . ?
C25 C20 P2 119.7(14) . . ?
C20 C21 C22 120.0(17) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 111.5(18) . . ?
C23 C22 H22 124.2 . . ?
C21 C22 H22 124.2 . . ?
C24 C23 C22 128(2) . . ?
C24 C23 H23 116.2 . . ?
C22 C23 H23 116.2 . . ?
C23 C24 C25 121.7(19) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 114.9(18) . . ?
C24 C25 H25 122.5 . . ?
C20 C25 H25 122.5 . . ?
C27 C26 C31 117.7(17) . . ?
C27 C26 P2 117.0(13) . . ?
C31 C26 P2 125.1(13) . . ?
C28 C27 C26 128.1(18) . . ?
C28 C27 H27 116.0 . . ?
C26 C27 H27 116.0 . . ?
C27 C28 C29 109.5(19) . . ?
C27 C28 H28 125.2 . . ?
C29 C28 H28 125.2 . . ?
C28 C29 C30 128(2) . . ?
C28 C29 H29 116.0 . . ?
C30 C29 H29 116.0 . . ?
C29 C30 C31 117.0(19) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C26 C31 C30 119.1(18) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C32 C33 125.1(16) . . ?
N3 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C34 C33 C32 118.1(17) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 119.0(15) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.2(15) . . ?
C34 C35 C42 124.8(15) . . ?
C36 C35 C42 116.0(15) . . ?
N3 C36 C37 119.8(14) . . ?
N3 C36 C35 119.6(14) . . ?
C37 C36 C35 120.7(14) . . ?
N4 C37 C38 125.2(15) . . ?
N4 C37 C36 116.0(14) . . ?
C38 C37 C36 118.8(15) . . ?
C37 C38 C43 119.9(16) . . ?
C37 C38 C39 116.8(16) . . ?
C43 C38 C39 123.1(16) . . ?
C40 C39 C38 120.5(16) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 117.5(17) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
N4 C41 C40 123.0(16) . . ?
N4 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C43 C42 C35 122.6(17) . . ?
C43 C42 H42 118.7 . . ?
C35 C42 H42 118.7 . . ?
C42 C43 C38 122.0(17) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
N5 C44 P3 117.6(14) . . ?
N5 C44 H44A 107.9 . . ?
P3 C44 H44A 107.9 . . ?
N5 C44 H44B 107.9 . . ?
P3 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
N5 C45 P4 106.5(16) . . ?
N5 C45 H45A 113.1 . . ?
P4 C45 H45A 112.9 . . ?
N5 C45 H45B 107.1 . . ?
P4 C45 H45B 108.6 . . ?
H45A C45 H45B 108.5 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
N6 C50 C49 120.0 . . ?
N6 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C46 N6 C50 120.0 . . ?
N6 C46 C47 120.0 . . ?
N6 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 N5 125.7(12) . . ?
C46 C47 N5 114.2(12) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C52 C51 C56 118(2) . . ?
C52 C51 P3 118.9(16) . . ?
C56 C51 P3 122.1(17) . . ?
C51 C52 C53 126(2) . . ?
C51 C52 H52 117.1 . . ?
C53 C52 H52 117.1 . . ?
C54 C53 C52 111(2) . . ?
C54 C53 H53 124.5 . . ?
C52 C53 H53 124.5 . . ?
C55 C54 C53 127(2) . . ?
C55 C54 H54 116.4 . . ?
C53 C54 H54 116.4 . . ?
C54 C55 C56 118(2) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C51 C56 C55 119(2) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C62 C57 C58 120(2) . . ?
C62 C57 P3 118.8(14) . . ?
C58 C57 P3 121.3(16) . . ?
C59 C58 C57 113(2) . . ?
C59 C58 H58 123.7 . . ?
C57 C58 H58 123.7 . . ?
C58 C59 C60 131(2) . . ?
C58 C59 H59 114.4 . . ?
C60 C59 H59 114.4 . . ?
C61 C60 C59 110(2) . . ?
C61 C60 H60 124.8 . . ?
C59 C60 H60 124.8 . . ?
C62 C61 C60 122(2) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C57 122(2) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
C68 C63 C64 120.0 . . ?
C68 C63 P4 123.1(11) . . ?
C64 C63 P4 116.9(11) . . ?
C63 C68 C67 120.0 . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C70 C69 C74 120(2) . . ?
C70 C69 P4 113.2(15) . . ?
C74 C69 P4 125.4(15) . . ?
C69 C70 C71 119(2) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 120(2) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 121(2) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C74 118(2) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 H73 121.0 . . ?
C69 C74 C73 120(2) . . ?
C69 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
N7 C75 C76 128(2) . . ?
N7 C75 H75 116.0 . . ?
C76 C75 H75 116.0 . . ?
C77 C76 C75 112(2) . . ?
C77 C76 H76 123.9 . . ?
C75 C76 H76 123.9 . . ?
C78 C77 C76 124.5(19) . . ?
C78 C77 H77 117.8 . . ?
C76 C77 H77 117.8 . . ?
C77 C78 C85 122.8(18) . . ?
C77 C78 C79 120(2) . . ?
C85 C78 C79 117(2) . . ?
C80 C79 N7 118.0(16) . . ?
C80 C79 C78 121(2) . . ?
N7 C79 C78 121(2) . . ?
C79 C80 N8 120.6(19) . . ?
C79 C80 C81 124.5(18) . . ?
N8 C80 C81 115(2) . . ?
C82 C81 C86 129(2) . . ?
C82 C81 C80 117.6(19) . . ?
C86 C81 C80 113(2) . . ?
C81 C82 C83 130(3) . . ?
C81 C82 H82 114.9 . . ?
C83 C82 H82 114.9 . . ?
C82 C83 C84 113(2) . . ?
C82 C83 H83 123.3 . . ?
C84 C83 H83 123.3 . . ?
N8 C84 C83 123.3(19) . . ?
N8 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
C86 C85 C78 121.7(17) . . ?
C86 C85 H85 119.1 . . ?
C78 C85 H85 119.1 . . ?
C85 C86 C81 123(2) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
F3 C87 F1 109.8(11) . . ?
F3 C87 F2 105.2(12) . . ?
F1 C87 F2 106.2(11) . . ?
F3 C87 S1 109.3(13) . . ?
F1 C87 S1 115.1(12) . . ?
F2 C87 S1 110.9(13) . . ?
F4 C88 F6 110(2) . . ?
F4 C88 F5 113(2) . . ?
F6 C88 F5 100(2) . . ?
F4 C88 S2 114.5(19) . . ?
F6 C88 S2 112.8(19) . . ?
F5 C88 S2 105.4(16) . . ?

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
C4 N1 C1 P1 -97.4(14) . . . . ?
C2 N1 C1 P1 91.1(14) . . . . ?
C8 P1 C1 N1 79.0(11) . . . . ?
C14 P1 C1 N1 -170.3(10) . . . . ?
Cu1 P1 C1 N1 -49.7(10) . . . . ?
C4 N1 C2 P2 101.4(15) . . . . ?
C1 N1 C2 P2 -87.2(15) . . . . ?
C26 P2 C2 N1 170.5(12) . . . . ?
C20 P2 C2 N1 -80.5(13) . . . . ?
Cu1 P2 C2 N1 46.3(12) . . . . ?
C7 N2 C3 C4 1(3) . . . . ?
N2 C3 C4 C5 0(3) . . . . ?
N2 C3 C4 N1 -177.5(16) . . . . ?
C2 N1 C4 C3 167.1(16) . . . . ?
C1 N1 C4 C3 -4(2) . . . . ?
C2 N1 C4 C5 -10(2) . . . . ?
C1 N1 C4 C5 178.5(15) . . . . ?
C3 C4 C5 C89 0(3) . . . . ?
N1 C4 C5 C89 177.5(16) . . . . ?
C4 C5 C89 C7 0(3) . . . . ?
C3 N2 C7 C89 -2(3) . . . . ?
C5 C89 C7 N2 1(3) . . . . ?
C14 P1 C8 C9 132.6(15) . . . . ?
C1 P1 C8 C9 -121.0(16) . . . . ?
Cu1 P1 C8 C9 -2.2(18) . . . . ?
C14 P1 C8 C13 -46.3(17) . . . . ?
C1 P1 C8 C13 60.2(17) . . . . ?
Cu1 P1 C8 C13 178.9(13) . . . . ?
C13 C8 C9 C10 -9(3) . . . . ?
P1 C8 C9 C10 171.8(15) . . . . ?
C8 C9 C10 C11 10(3) . . . . ?
C9 C10 C11 C12 -9(3) . . . . ?
C10 C11 C12 C13 9(3) . . . . ?
C11 C12 C13 C8 -9(3) . . . . ?
C9 C8 C13 C12 8(3) . . . . ?
P1 C8 C13 C12 -173.1(15) . . . . ?
C8 P1 C14 C15 -23.3(17) . . . . ?
C1 P1 C14 C15 -130.5(15) . . . . ?
Cu1 P1 C14 C15 114.9(14) . . . . ?
C8 P1 C14 C19 164.5(14) . . . . ?
C1 P1 C14 C19 57.4(16) . . . . ?
Cu1 P1 C14 C19 -57.3(16) . . . . ?
C19 C14 C15 C16 2(3) . . . . ?
P1 C14 C15 C16 -170.5(14) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C15 C14 C19 C18 -1(3) . . . . ?
P1 C14 C19 C18 171.6(14) . . . . ?
C17 C18 C19 C14 1(3) . . . . ?
C26 P2 C20 C21 -148.3(14) . . . . ?
C2 P2 C20 C21 104.1(15) . . . . ?
Cu1 P2 C20 C21 -16.7(17) . . . . ?
C26 P2 C20 C25 27.6(17) . . . . ?
C2 P2 C20 C25 -80.0(16) . . . . ?
Cu1 P2 C20 C25 159.3(13) . . . . ?
C25 C20 C21 C22 3(3) . . . . ?
P2 C20 C21 C22 179.1(14) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C23 C24 C25 C20 7(3) . . . . ?
C21 C20 C25 C24 -7(3) . . . . ?
P2 C20 C25 C24 177.0(14) . . . . ?
C20 P2 C26 C27 85.3(16) . . . . ?
C2 P2 C26 C27 -166.5(15) . . . . ?
Cu1 P2 C26 C27 -47.3(17) . . . . ?
C20 P2 C26 C31 -89.8(19) . . . . ?
C2 P2 C26 C31 18(2) . . . . ?
Cu1 P2 C26 C31 137.5(16) . . . . ?
C31 C26 C27 C28 1(3) . . . . ?
P2 C26 C27 C28 -174.6(17) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -6(3) . . . . ?
C28 C29 C30 C31 10(4) . . . . ?
C27 C26 C31 C30 3(3) . . . . ?
P2 C26 C31 C30 178.2(16) . . . . ?
C29 C30 C31 C26 -8(3) . . . . ?
C36 N3 C32 C33 5(3) . . . . ?
Cu1 N3 C32 C33 -178.6(12) . . . . ?
N3 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C33 C34 C35 C42 -179.3(18) . . . . ?
C32 N3 C36 C37 175.9(16) . . . . ?
Cu1 N3 C36 C37 -1(2) . . . . ?
C32 N3 C36 C35 -3(2) . . . . ?
Cu1 N3 C36 C35 179.9(13) . . . . ?
C34 C35 C36 N3 1(3) . . . . ?
C42 C35 C36 N3 179.9(16) . . . . ?
C34 C35 C36 C37 -178.4(17) . . . . ?
C42 C35 C36 C37 1(3) . . . . ?
C41 N4 C37 C38 -2(3) . . . . ?
Cu1 N4 C37 C38 -177.1(15) . . . . ?
C41 N4 C37 C36 179.3(16) . . . . ?
Cu1 N4 C37 C36 4(2) . . . . ?
N3 C36 C37 N4 -2(3) . . . . ?
C35 C36 C37 N4 176.8(16) . . . . ?
N3 C36 C37 C38 179.2(16) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
N4 C37 C38 C43 -176.9(17) . . . . ?
C36 C37 C38 C43 2(3) . . . . ?
N4 C37 C38 C39 -2(3) . . . . ?
C36 C37 C38 C39 176.3(17) . . . . ?
C37 C38 C39 C40 6(3) . . . . ?
C43 C38 C39 C40 -179.1(19) . . . . ?
C38 C39 C40 C41 -6(3) . . . . ?
C37 N4 C41 C40 3(3) . . . . ?
Cu1 N4 C41 C40 176.4(14) . . . . ?
C39 C40 C41 N4 2(3) . . . . ?
C34 C35 C42 C43 180(2) . . . . ?
C36 C35 C42 C43 0(3) . . . . ?
C35 C42 C43 C38 0(3) . . . . ?
C37 C38 C43 C42 0(3) . . . . ?
C39 C38 C43 C42 -175(2) . . . . ?
C47 N5 C44 P3 114.3(19) . . . . ?
C45 N5 C44 P3 -82(2) . . . . ?
C57 P3 C44 N5 -86.3(19) . . . . ?
C51 P3 C44 N5 165.9(18) . . . . ?
Cu2 P3 C44 N5 41(2) . . . . ?
C44 N5 C45 P4 89.0(19) . . . . ?
C47 N5 C45 P4 -107.4(17) . . . . ?
C69 P4 C45 N5 172.7(13) . . . . ?
C63 P4 C45 N5 69.7(14) . . . . ?
Cu2 P4 C45 N5 -56.1(13) . . . . ?
C48 C49 C50 N6 0.0 . . . . ?
C49 C50 N6 C46 0.0 . . . . ?
C50 N6 C46 C47 0.0 . . . . ?
N6 C46 C47 C48 0.0 . . . . ?
N6 C46 C47 N5 176.5(15) . . . . ?
C44 N5 C47 C48 148.3(17) . . . . ?
C45 N5 C47 C48 -15(2) . . . . ?
C44 N5 C47 C46 -28(2) . . . . ?
C45 N5 C47 C46 169.1(15) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
N5 C47 C48 C49 -176.1(17) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C57 P3 C51 C52 -166.4(16) . . . . ?
C44 P3 C51 C52 -60.1(18) . . . . ?
Cu2 P3 C51 C52 57.8(18) . . . . ?
C57 P3 C51 C56 22.5(17) . . . . ?
C44 P3 C51 C56 128.8(17) . . . . ?
Cu2 P3 C51 C56 -113.3(15) . . . . ?
C56 C51 C52 C53 -7(3) . . . . ?
P3 C51 C52 C53 -178.2(14) . . . . ?
C51 C52 C53 C54 2(3) . . . . ?
C52 C53 C54 C55 7(3) . . . . ?
C53 C54 C55 C56 -10(4) . . . . ?
C52 C51 C56 C55 3(3) . . . . ?
P3 C51 C56 C55 174.2(14) . . . . ?
C54 C55 C56 C51 5(3) . . . . ?
C44 P3 C57 C62 126.1(16) . . . . ?
C51 P3 C57 C62 -127.4(16) . . . . ?
Cu2 P3 C57 C62 7.4(19) . . . . ?
C44 P3 C57 C58 -50.3(18) . . . . ?
C51 P3 C57 C58 56.1(18) . . . . ?
Cu2 P3 C57 C58 -169.1(13) . . . . ?
C62 C57 C58 C59 4(3) . . . . ?
P3 C57 C58 C59 -179.6(16) . . . . ?
C57 C58 C59 C60 -7(4) . . . . ?
C58 C59 C60 C61 10(3) . . . . ?
C59 C60 C61 C62 -11(3) . . . . ?
C60 C61 C62 C57 11(3) . . . . ?
C58 C57 C62 C61 -6(3) . . . . ?
P3 C57 C62 C61 177.2(17) . . . . ?
C69 P4 C63 C68 -28.0(10) . . . . ?
C45 P4 C63 C68 77.2(11) . . . . ?
Cu2 P4 C63 C68 -164.4(6) . . . . ?
C69 P4 C63 C64 149.9(9) . . . . ?
C45 P4 C63 C64 -104.9(10) . . . . ?
Cu2 P4 C63 C64 13.6(9) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
P4 C63 C68 C67 177.9(11) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
P4 C63 C64 C65 -178.0(10) . . . . ?
C63 P4 C69 C70 -87.3(18) . . . . ?
C45 P4 C69 C70 166.0(17) . . . . ?
Cu2 P4 C69 C70 46(2) . . . . ?
C63 P4 C69 C74 104(2) . . . . ?
C45 P4 C69 C74 -3(2) . . . . ?
Cu2 P4 C69 C74 -122.9(19) . . . . ?
C74 C69 C70 C71 -11(3) . . . . ?
P4 C69 C70 C71 179.8(17) . . . . ?
C69 C70 C71 C72 3(3) . . . . ?
C70 C71 C72 C73 5(4) . . . . ?
C71 C72 C73 C74 -6(4) . . . . ?
C70 C69 C74 C73 10(4) . . . . ?
P4 C69 C74 C73 178.3(18) . . . . ?
C72 C73 C74 C69 -2(4) . . . . ?
C79 N7 C75 C76 6(3) . . . . ?
Cu2 N7 C75 C76 -175.3(15) . . . . ?
N7 C75 C76 C77 -6(3) . . . . ?
C75 C76 C77 C78 6(3) . . . . ?
C76 C77 C78 C85 -178.1(19) . . . . ?
C76 C77 C78 C79 -6(4) . . . . ?
C75 N7 C79 C80 178.4(18) . . . . ?
Cu2 N7 C79 C80 -1(2) . . . . ?
C75 N7 C79 C78 -5(3) . . . . ?
Cu2 N7 C79 C78 175.7(14) . . . . ?
C77 C78 C79 C80 -178(2) . . . . ?
C85 C78 C79 C80 -5(3) . . . . ?
C77 C78 C79 N7 6(3) . . . . ?
C85 C78 C79 N7 178.0(17) . . . . ?
N7 C79 C80 N8 -1(3) . . . . ?
C78 C79 C80 N8 -177.5(16) . . . . ?
N7 C79 C80 C81 -179.5(17) . . . . ?
C78 C79 C80 C81 4(3) . . . . ?
C84 N8 C80 C79 178.1(19) . . . . ?
Cu2 N8 C80 C79 2(2) . . . . ?
C84 N8 C80 C81 -3(3) . . . . ?
Cu2 N8 C80 C81 -179.1(13) . . . . ?
C79 C80 C81 C82 177(2) . . . . ?
N8 C80 C81 C82 -2(3) . . . . ?
C79 C80 C81 C86 -3(3) . . . . ?
N8 C80 C81 C86 178.0(16) . . . . ?
C86 C81 C82 C83 -176(2) . . . . ?
C80 C81 C82 C83 3(4) . . . . ?
C81 C82 C83 C84 0(4) . . . . ?
C80 N8 C84 C83 7(3) . . . . ?
Cu2 N8 C84 C83 -178.1(14) . . . . ?
C82 C83 C84 N8 -6(3) . . . . ?
C77 C78 C85 C86 179(2) . . . . ?
C79 C78 C85 C86 7(3) . . . . ?
C78 C85 C86 C81 -7(3) . . . . ?
C82 C81 C86 C85 -175(2) . . . . ?
C80 C81 C86 C85 5(3) . . . . ?
O1 S1 C87 F3 37.3(17) . . . . ?
O3 S1 C87 F3 173.0(15) . . . . ?
O2 S1 C87 F3 -94.4(16) . . . . ?
O1 S1 C87 F1 161.3(15) . . . . ?
O3 S1 C87 F1 -63.0(17) . . . . ?
O2 S1 C87 F1 29.6(18) . . . . ?
O1 S1 C87 F2 -78.1(16) . . . . ?
O3 S1 C87 F2 57.5(16) . . . . ?
O2 S1 C87 F2 150.1(15) . . . . ?
O5 S2 C88 F4 -56(3) . . . . ?
O4 S2 C88 F4 -169(2) . . . . ?
O6 S2 C88 F4 71(3) . . . . ?
O5 S2 C88 F6 72(2) . . . . ?
O4 S2 C88 F6 -42(2) . . . . ?
O6 S2 C88 F6 -162(2) . . . . ?
O5 S2 C88 F5 179(2) . . . . ?
O4 S2 C88 F5 66(2) . . . . ?
O6 S2 C88 F5 -54(2) . . . . ?

_refine_diff_density_max         1.483
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_220626c
_database_code_depnum_ccdc_archive 'CCDC 2381231'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H36 Cu N4 P2, I'
_chemical_formula_sum            'C43 H36 Cu I N4 P2'
_chemical_formula_weight         861.190
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.5100(11)
_cell_length_b                   12.7210(13)
_cell_length_c                   14.1767(12)
_cell_angle_alpha                90.485(2)
_cell_angle_beta                 104.934(3)
_cell_angle_gamma                91.579(2)
_cell_volume                     2004.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.815
_cell_measurement_theta_min      3.065
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868.746
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.9825
_diffrn_reflns_Laue_measured_fraction_max 0.9825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10161
_diffrn_reflns_point_group_measured_fraction_full 0.9825
_diffrn_reflns_point_group_measured_fraction_max 0.9825
_diffrn_reflns_theta_full        25.0153
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4838
_reflns_number_total             6958
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.1068
_refine_diff_density_min         -2.2409
_refine_diff_density_rms         0.1549
_refine_ls_d_res_high            0.8404
_refine_ls_d_res_low             9.9830
_refine_ls_goodness_of_fit_ref   0.9438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      0.9438
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1884
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), 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), C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44)
;
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_refinement_flags_posn
Cu1 Cu 0.18567(6) 0.27197(6) 0.18731(5) 0.0415(2) Uani 1.000000 .
I1 I 0.68171(4) 0.30508(4) 0.25869(3) 0.0597(2) Uani 1.000000 .
P1 P 0.23642(14) 0.10188(12) 0.20501(11) 0.0420(4) Uani 1.000000 .
P2 P 0.26615(14) 0.34926(12) 0.33475(10) 0.0397(4) Uani 1.000000 .
N1 N 0.3739(5) 0.1549(4) 0.3905(3) 0.0443(12) Uani 1.000000 .
N2 N 0.0234(4) 0.3012(4) 0.0873(4) 0.0426(11) Uani 1.000000 .
N3 N 0.2538(4) 0.3323(4) 0.0741(3) 0.0437(12) Uani 1.000000 .
C1 C 0.3851(5) 0.1017(5) 0.3012(4) 0.0480(15) Uani 1.000000 .
H1a H 0.4089(5) 0.0298(5) 0.3156(4) 0.0576(18) Uiso 1.000000 R
H1b H 0.4467(5) 0.1375(5) 0.2768(4) 0.0576(18) Uiso 1.000000 R
C2 C 0.3999(5) 0.2686(4) 0.3958(4) 0.0416(13) Uani 1.000000 .
H2a H 0.4647(5) 0.2836(4) 0.3653(4) 0.0499(16) Uiso 1.000000 R
H2b H 0.4275(5) 0.2903(4) 0.4639(4) 0.0499(16) Uiso 1.000000 R
C3 C 0.3539(5) 0.0966(5) 0.4690(4) 0.0432(14) Uani 1.000000 .
C4 C 0.3471(7) 0.1455(6) 0.5555(5) 0.0585(17) Uani 1.000000 .
H4 H 0.3540(7) 0.2186(6) 0.5594(5) 0.070(2) Uiso 1.000000 R
C5 C 0.3314(7) 0.0936(6) 0.6338(5) 0.0573(18) Uani 1.000000 .
H5 H 0.3286(7) 0.1302(6) 0.6902(5) 0.069(2) Uiso 1.000000 R
C6 C 0.3198(7) -0.0099(7) 0.6295(5) 0.065(2) Uani 1.000000 .
H6 H 0.3099(7) -0.0454(7) 0.6841(5) 0.078(2) Uiso 1.000000 R
N7 N 0.3220(7) -0.0687(6) 0.5455(6) 0.087(2) Uani 1.000000 .
C8 C 0.3403(6) -0.0134(5) 0.4649(5) 0.0586(18) Uani 1.000000 .
H8 H 0.3435(6) -0.0499(5) 0.4086(5) 0.070(2) Uiso 1.000000 R
C9 C 0.1361(6) 0.0123(5) 0.2496(4) 0.0461(14) Uani 1.000000 .
C10 C 0.0719(6) 0.0547(6) 0.3120(5) 0.0539(16) Uani 1.000000 .
H10 H 0.0810(6) 0.1260(6) 0.3279(5) 0.0647(19) Uiso 1.000000 R
C11 C -0.0046(7) -0.0075(7) 0.3504(6) 0.073(2) Uani 1.000000 .
H11 H -0.0453(7) 0.0223(7) 0.3923(6) 0.087(3) Uiso 1.000000 R
C12 C -0.0212(8) -0.1145(7) 0.3268(7) 0.083(2) Uani 1.000000 .
H12 H -0.0727(8) -0.1564(7) 0.3524(7) 0.100(3) Uiso 1.000000 R
C13 C 0.0409(8) -0.1575(6) 0.2642(7) 0.085(3) Uani 1.000000 .
H13 H 0.0300(8) -0.2287(6) 0.2476(7) 0.103(3) Uiso 1.000000 R
C14 C 0.1200(7) -0.0950(5) 0.2255(6) 0.0646(19) Uani 1.000000 .
H14 H 0.1613(7) -0.1249(5) 0.1841(6) 0.077(2) Uiso 1.000000 R
C15 C 0.2679(7) 0.0324(5) 0.1006(4) 0.0520(16) Uani 1.000000 .
C16 C 0.3665(7) -0.0299(6) 0.1058(6) 0.071(2) Uani 1.000000 .
H16 H 0.4220(7) -0.0399(6) 0.1654(6) 0.086(3) Uiso 1.000000 R
C17 C 0.3815(9) -0.0773(7) 0.0212(8) 0.089(3) Uani 1.000000 .
H17 H 0.4479(9) -0.1185(7) 0.0245(8) 0.107(3) Uiso 1.000000 R
C18 C 0.3005(12) -0.0644(8) -0.0668(8) 0.099(3) Uani 1.000000 .
H18 H 0.3115(12) -0.0977(8) -0.1223(8) 0.119(4) Uiso 1.000000 R
C19 C 0.2044(12) -0.0034(9) -0.0736(7) 0.109(4) Uani 1.000000 .
H19 H 0.1503(12) 0.0060(9) -0.1339(7) 0.131(4) Uiso 1.000000 R
C20 C 0.1861(9) 0.0462(7) 0.0106(6) 0.084(3) Uani 1.000000 .
H20 H 0.1198(9) 0.0878(7) 0.0060(6) 0.101(3) Uiso 1.000000 R
C21 C 0.3344(5) 0.4829(4) 0.3344(4) 0.0409(13) Uani 1.000000 .
C22 C 0.4254(6) 0.5012(5) 0.2894(5) 0.0542(16) Uani 1.000000 .
H22 H 0.4600(6) 0.4438(5) 0.2675(5) 0.0651(19) Uiso 1.000000 R
C23 C 0.4678(7) 0.6011(6) 0.2753(6) 0.065(2) Uani 1.000000 .
H23 H 0.5305(7) 0.6101(6) 0.2455(6) 0.078(2) Uiso 1.000000 R
C24 C 0.4155(8) 0.6880(6) 0.3062(6) 0.078(2) Uani 1.000000 .
H24 H 0.4417(8) 0.7558(6) 0.2959(6) 0.093(3) Uiso 1.000000 R
C25 C 0.3237(8) 0.6725(6) 0.3525(6) 0.077(2) Uani 1.000000 .
H25 H 0.2884(8) 0.7302(6) 0.3734(6) 0.093(3) Uiso 1.000000 R
C26 C 0.2842(6) 0.5712(5) 0.3680(5) 0.0583(18) Uani 1.000000 .
H26 H 0.2243(6) 0.5617(5) 0.4006(5) 0.070(2) Uiso 1.000000 R
C27 C 0.1800(5) 0.3610(5) 0.4273(4) 0.0438(14) Uani 1.000000 .
C28 C 0.0569(6) 0.3343(5) 0.4016(5) 0.0482(15) Uani 1.000000 .
H28 H 0.0198(6) 0.3121(5) 0.3381(5) 0.0578(18) Uiso 1.000000 R
C29 C -0.0108(7) 0.3406(6) 0.4697(6) 0.0641(19) Uani 1.000000 .
H29 H -0.0926(7) 0.3233(6) 0.4523(6) 0.077(2) Uiso 1.000000 R
C30 C 0.0473(7) 0.3738(6) 0.5656(6) 0.069(2) Uani 1.000000 .
H30 H 0.0043(7) 0.3756(6) 0.6127(6) 0.083(2) Uiso 1.000000 R
C31 C 0.1674(7) 0.4036(6) 0.5901(5) 0.067(2) Uani 1.000000 .
H31 H 0.2043(7) 0.4284(6) 0.6529(5) 0.080(2) Uiso 1.000000 R
C32 C 0.2333(6) 0.3967(6) 0.5212(5) 0.0560(17) Uani 1.000000 .
H32 H 0.3145(6) 0.4163(6) 0.5384(5) 0.067(2) Uiso 1.000000 R
C33 C -0.0896(6) 0.2837(5) 0.0923(5) 0.0545(16) Uani 1.000000 .
H33 H -0.1029(6) 0.2513(5) 0.1473(5) 0.065(2) Uiso 1.000000 R
C34 C -0.1892(6) 0.3122(6) 0.0178(6) 0.066(2) Uani 1.000000 .
H34 H -0.2666(6) 0.2966(6) 0.0232(6) 0.079(2) Uiso 1.000000 R
C35 C -0.1730(7) 0.3625(6) -0.0618(6) 0.069(2) Uani 1.000000 .
H35 H -0.2390(7) 0.3831(6) -0.1104(6) 0.082(3) Uiso 1.000000 R
C36 C -0.0540(6) 0.3837(5) -0.0708(4) 0.0536(17) Uani 1.000000 .
C37 C 0.0408(6) 0.3495(4) 0.0059(4) 0.0423(14) Uani 1.000000 .
C38 C 0.1634(6) 0.3665(4) -0.0011(4) 0.0419(13) Uani 1.000000 .
C39 C 0.1872(7) 0.4173(5) -0.0833(4) 0.0537(17) Uani 1.000000 .
C40 C 0.3084(8) 0.4302(6) -0.0866(6) 0.067(2) Uani 1.000000 .
H40 H 0.3279(8) 0.4652(6) -0.1381(6) 0.080(2) Uiso 1.000000 R
C41 C 0.3968(8) 0.3903(7) -0.0129(6) 0.073(2) Uani 1.000000 .
H41 H 0.4767(8) 0.3948(7) -0.0155(6) 0.088(3) Uiso 1.000000 R
C42 C 0.3665(6) 0.3427(6) 0.0663(5) 0.0577(17) Uani 1.000000 .
H42 H 0.4280(6) 0.3171(6) 0.1160(5) 0.069(2) Uiso 1.000000 R
C43 C -0.0275(8) 0.4381(5) -0.1523(5) 0.068(2) Uani 1.000000 .
H43 H -0.0903(8) 0.4621(5) -0.2020(5) 0.081(3) Uiso 1.000000 R
C44 C 0.0886(9) 0.4550(6) -0.1575(5) 0.066(2) Uani 1.000000 .
H44 H 0.1037(9) 0.4914(6) -0.2100(5) 0.080(3) Uiso 1.000000 R


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 2.2558(17) . ?
Cu1 P2 2.2608(16) . ?
Cu1 N2 2.078(5) . ?
Cu1 N3 2.101(5) . ?
P1 C1 1.893(6) . ?
P1 C9 1.829(6) . ?
P1 C15 1.837(7) . ?
P2 C2 1.894(6) . ?
P2 C21 1.854(6) . ?
P2 C27 1.844(6) . ?
N1 C1 1.467(8) . ?
N1 C2 1.467(7) . ?
N1 C3 1.406(7) . ?
N2 C33 1.333(8) . ?
N2 C37 1.369(7) . ?
N3 C38 1.368(7) . ?
N3 C42 1.333(8) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 C4 1.391(9) . ?
C3 C8 1.403(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.319(10) . ?
C6 H6 0.9300 . ?
C6 N7 1.406(11) . ?
N7 C8 1.405(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(9) . ?
C9 C14 1.400(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(10) . ?
C15 C20 1.393(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(9) . ?
C21 C26 1.411(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(8) . ?
C27 C32 1.381(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.406(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.402(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.354(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.426(11) . ?
C36 C37 1.409(8) . ?
C36 C43 1.446(10) . ?
C37 C38 1.451(9) . ?
C38 C39 1.421(8) . ?
C39 C40 1.413(11) . ?
C39 C44 1.430(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.368(11) . ?
C44 H44 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
P2 Cu1 P1 105.47(6) . . ?
N2 Cu1 P1 116.09(14) . . ?
N2 Cu1 P2 128.67(14) . . ?
N3 Cu1 P1 107.30(14) . . ?
N3 Cu1 P2 114.29(14) . . ?
N3 Cu1 N2 81.39(19) . . ?
C1 P1 Cu1 105.7(2) . . ?
C9 P1 Cu1 117.3(2) . . ?
C9 P1 C1 105.3(3) . . ?
C15 P1 Cu1 118.3(2) . . ?
C15 P1 C1 103.6(3) . . ?
C15 P1 C9 105.0(3) . . ?
C2 P2 Cu1 106.09(19) . . ?
C21 P2 Cu1 116.53(19) . . ?
C21 P2 C2 102.8(3) . . ?
C27 P2 Cu1 121.85(19) . . ?
C27 P2 C2 104.4(3) . . ?
C27 P2 C21 103.1(3) . . ?
C2 N1 C1 115.4(5) . . ?
C3 N1 C1 120.7(5) . . ?
C3 N1 C2 123.5(5) . . ?
C33 N2 Cu1 130.7(4) . . ?
C37 N2 Cu1 111.6(4) . . ?
C37 N2 C33 117.7(5) . . ?
C38 N3 Cu1 111.2(4) . . ?
C42 N3 Cu1 130.8(4) . . ?
C42 N3 C38 118.0(5) . . ?
N1 C1 P1 110.0(4) . . ?
H1a C1 P1 109.7(2) . . ?
H1a C1 N1 109.7(3) . . ?
H1b C1 P1 109.7(2) . . ?
H1b C1 N1 109.7(3) . . ?
H1b C1 H1a 108.2 . . ?
N1 C2 P2 113.7(4) . . ?
H2a C2 P2 108.81(19) . . ?
H2a C2 N1 108.8(3) . . ?
H2b C2 P2 108.81(18) . . ?
H2b C2 N1 108.8(3) . . ?
H2b C2 H2a 107.7 . . ?
C4 C3 N1 121.4(6) . . ?
C8 C3 N1 122.2(6) . . ?
C8 C3 C4 116.4(6) . . ?
H4 C4 C3 118.0(4) . . ?
C5 C4 C3 124.0(7) . . ?
C5 C4 H4 118.0(4) . . ?
H5 C5 C4 120.4(4) . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H5 120.4(4) . . ?
H6 C6 C5 118.7(4) . . ?
N7 C6 C5 122.6(7) . . ?
N7 C6 H6 118.7(4) . . ?
C8 N7 C6 117.5(7) . . ?
N7 C8 C3 120.4(7) . . ?
H8 C8 C3 119.8(4) . . ?
H8 C8 N7 119.8(4) . . ?
C10 C9 P1 117.4(5) . . ?
C14 C9 P1 124.1(5) . . ?
C14 C9 C10 118.5(6) . . ?
H10 C10 C9 119.3(4) . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3(5) . . ?
H11 C11 C10 119.8(5) . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8(5) . . ?
H12 C12 C11 120.6(5) . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6(5) . . ?
H13 C13 C12 119.5(5) . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 H13 119.5(5) . . ?
C13 C14 C9 119.8(7) . . ?
H14 C14 C9 120.1(4) . . ?
H14 C14 C13 120.1(5) . . ?
C16 C15 P1 124.8(5) . . ?
C20 C15 P1 116.0(6) . . ?
C20 C15 C16 119.2(7) . . ?
H16 C16 C15 120.3(4) . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H16 120.3(6) . . ?
H17 C17 C16 119.4(6) . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4(6) . . ?
H18 C18 C17 119.8(6) . . ?
C19 C18 C17 120.4(9) . . ?
C19 C18 H18 119.8(6) . . ?
H19 C19 C18 119.9(6) . . ?
C20 C19 C18 120.2(10) . . ?
C20 C19 H19 119.9(7) . . ?
C19 C20 C15 119.6(9) . . ?
H20 C20 C15 120.2(5) . . ?
H20 C20 C19 120.2(7) . . ?
C22 C21 P2 120.9(5) . . ?
C26 C21 P2 121.1(5) . . ?
C26 C21 C22 117.4(6) . . ?
H22 C22 C21 118.5(4) . . ?
C23 C22 C21 123.0(7) . . ?
C23 C22 H22 118.5(5) . . ?
H23 C23 C22 120.4(5) . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 H23 120.4(5) . . ?
H24 C24 C23 120.3(5) . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.3(5) . . ?
H25 C25 C24 119.8(5) . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.8(5) . . ?
C25 C26 C21 120.5(7) . . ?
H26 C26 C21 119.8(4) . . ?
H26 C26 C25 119.8(5) . . ?
C28 C27 P2 119.3(5) . . ?
C32 C27 P2 121.8(5) . . ?
C32 C27 C28 118.9(6) . . ?
H28 C28 C27 119.5(4) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5(4) . . ?
H29 C29 C28 120.7(4) . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 H29 120.7(4) . . ?
H30 C30 C29 119.7(4) . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7(4) . . ?
H31 C31 C30 120.0(4) . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.0(4) . . ?
C31 C32 C27 121.0(7) . . ?
H32 C32 C27 119.5(4) . . ?
H32 C32 C31 119.5(4) . . ?
H33 C33 N2 118.7(4) . . ?
C34 C33 N2 122.6(7) . . ?
C34 C33 H33 118.7(5) . . ?
H34 C34 C33 119.9(5) . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9(4) . . ?
H35 C35 C34 120.2(4) . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2(4) . . ?
C37 C36 C35 116.4(6) . . ?
C43 C36 C35 123.7(6) . . ?
C43 C36 C37 119.8(7) . . ?
C36 C37 N2 123.4(6) . . ?
C38 C37 N2 118.0(5) . . ?
C38 C37 C36 118.6(6) . . ?
C37 C38 N3 117.5(5) . . ?
C39 C38 N3 121.9(6) . . ?
C39 C38 C37 120.6(6) . . ?
C40 C39 C38 117.9(6) . . ?
C44 C39 C38 119.0(7) . . ?
C44 C39 C40 123.1(7) . . ?
H40 C40 C39 120.5(4) . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 H40 120.5(4) . . ?
H41 C41 C40 120.1(4) . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.1(5) . . ?
C41 C42 N3 123.3(7) . . ?
H42 C42 N3 118.3(4) . . ?
H42 C42 C41 118.3(5) . . ?
H43 C43 C36 119.5(4) . . ?
C44 C43 C36 121.1(6) . . ?
C44 C43 H43 119.5(4) . . ?
C43 C44 C39 120.9(6) . . ?
H44 C44 C39 119.6(5) . . ?
H44 C44 C43 119.6(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 N2 C33 C34 177.8(6) . . . . ?
Cu1 N2 C37 C36 -176.2(4) . . . . ?
Cu1 N2 C37 C38 3.5(4) . . . . ?
Cu1 N3 C38 C37 -4.2(4) . . . . ?
Cu1 N3 C38 C39 175.6(4) . . . . ?
Cu1 N3 C42 C41 -176.4(6) . . . . ?
P1 C1 N1 C2 -89.5(4) . . . . ?
P1 C1 N1 C3 97.8(4) . . . . ?
P1 C9 C10 C11 -179.0(5) . . . . ?
P1 C9 C14 C13 179.7(7) . . . . ?
P1 C15 C16 C17 -179.0(7) . . . . ?
P1 C15 C20 C19 179.2(8) . . . . ?
P2 C2 N1 C1 85.4(4) . . . . ?
P2 C2 N1 C3 -102.2(4) . . . . ?
P2 C21 C22 C23 170.8(5) . . . . ?
P2 C21 C26 C25 -169.3(6) . . . . ?
P2 C27 C28 C29 179.0(5) . . . . ?
P2 C27 C32 C31 -179.1(6) . . . . ?
N1 C3 C4 C5 -178.2(6) . . . . ?
N1 C3 C8 N7 179.2(6) . . . . ?
N2 C33 C34 C35 -2.0(8) . . . . ?
N2 C37 C36 C35 -2.0(7) . . . . ?
N2 C37 C36 C43 177.3(6) . . . . ?
N2 C37 C38 N3 0.5(6) . . . . ?
N2 C37 C38 C39 -179.2(5) . . . . ?
N3 C38 C37 C36 -179.8(5) . . . . ?
N3 C38 C39 C40 1.2(7) . . . . ?
N3 C38 C39 C44 -177.5(6) . . . . ?
N3 C42 C41 C40 0.9(8) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C3 C8 N7 C6 -1.0(8) . . . . ?
C4 C5 C6 N7 -0.7(9) . . . . ?
C5 C6 N7 C8 1.6(9) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C9 C14 C13 C12 -0.5(9) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C15 C20 C19 C18 0.4(11) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C17 C18 C19 C20 -1.0(13) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C21 C26 C25 C24 -1.8(8) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C23 C24 C25 C26 -0.0(9) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C27 C32 C31 C30 0.6(8) . . . . ?
C28 C29 C30 C31 2.7(9) . . . . ?
C29 C30 C31 C32 -2.8(9) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C34 C35 C36 C43 -179.1(6) . . . . ?
C35 C36 C37 C38 178.3(5) . . . . ?
C35 C36 C43 C44 -179.1(7) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C36 C43 C44 C39 1.2(8) . . . . ?
C37 C38 C39 C40 -179.1(6) . . . . ?
C37 C38 C39 C44 2.3(6) . . . . ?
C38 C39 C40 C41 2.3(7) . . . . ?
C38 C39 C44 C43 -3.2(7) . . . . ?
C39 C40 C41 C42 -3.3(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_220520f
_database_code_depnum_ccdc_archive 'CCDC 2381236'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H36 Cu N6 P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C47 H40 Cu F3 N6 O4 P2 S'
_chemical_formula_weight         967.39
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9207(11)
_cell_length_b                   13.9365(12)
_cell_length_c                   13.9818(13)
_cell_angle_alpha                86.078(3)
_cell_angle_beta                 82.120(2)
_cell_angle_gamma                87.814(3)
_cell_volume                     2294.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.796
_cell_measurement_theta_min      2.488
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11474
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                5241
_reflns_number_total             7970
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.045
_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)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C46, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C46 \\sim F1 \\sim F2 \\sim F3: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.78282(4) 0.80858(3) 0.64464(3) 0.05154(18) Uani 1 1 d . . . . .
F1 F 0.3076(5) 0.6557(4) 0.9856(4) 0.185(2) Uani 1 1 d . U . . .
F2 F 0.1393(6) 0.6345(5) 1.0405(4) 0.241(3) Uani 1 1 d . U . . .
F3 F 0.2054(6) 0.7707(5) 1.0462(3) 0.206(2) Uani 1 1 d . U . . .
N1 N 0.5983(3) 0.9118(2) 0.8252(2) 0.0492(8) Uani 1 1 d . . . . .
N2 N 0.5805(4) 0.8661(3) 1.0901(3) 0.0730(10) Uani 1 1 d . . . . .
N3 N 0.9292(2) 0.7327(2) 0.5996(2) 0.0482(8) Uani 1 1 d . . . . .
N4 N 0.7508(3) 0.7778(2) 0.5072(2) 0.0512(8) Uani 1 1 d . . . . .
N5 N 1.0958(3) 0.5408(3) 0.3368(3) 0.0664(10) Uani 1 1 d . . . . .
N6 N 0.9027(3) 0.5819(3) 0.2438(2) 0.0678(10) Uani 1 1 d . . . . .
O1 O 0.1804(4) 0.6450(3) 0.8267(3) 0.1270(16) Uani 1 1 d . . . . .
O2 O 0.2528(4) 0.7995(3) 0.8431(3) 0.1140(14) Uani 1 1 d . . . . .
O3 O 0.0588(3) 0.7725(4) 0.8940(4) 0.149(2) Uani 1 1 d . . . . .
O4 O 0.4449(4) 0.7631(4) 0.2351(3) 0.1184(15) Uani 1 1 d . . . . .
H4 H 0.473875 0.794526 0.186901 0.178 Uiso 1 1 calc R U . . .
P1 P 0.65261(8) 0.73442(7) 0.75482(7) 0.0466(3) Uani 1 1 d . . . . .
P2 P 0.76570(8) 0.96591(8) 0.66901(7) 0.0512(3) Uani 1 1 d . . . . .
S1 S 0.16892(11) 0.73161(10) 0.87753(9) 0.0733(4) Uani 1 1 d . . . . .
C1 C 0.5445(3) 0.8280(3) 0.7962(3) 0.0483(9) Uani 1 1 d . . . . .
H1A H 0.500566 0.847554 0.744295 0.058 Uiso 1 1 calc R U . . .
H1B H 0.493091 0.801404 0.850527 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6289(3) 0.9872(3) 0.7495(3) 0.0518(9) Uani 1 1 d . . . . .
H2A H 0.633420 1.047210 0.779886 0.062 Uiso 1 1 calc R U . . .
H2B H 0.568467 0.995099 0.709473 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5675(4) 0.8599(3) 0.9971(3) 0.0611(11) Uani 1 1 d . . . . .
H3 H 0.523389 0.810917 0.982000 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6158(3) 0.9221(3) 0.9214(3) 0.0476(9) Uani 1 1 d . . . . .
C5 C 0.6812(4) 0.9953(3) 0.9468(3) 0.0619(11) Uani 1 1 d . . . . .
H5 H 0.715165 1.039408 0.899741 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6945(4) 1.0010(4) 1.0432(4) 0.0800(14) Uani 1 1 d . . . . .
H6 H 0.737706 1.049145 1.061278 0.096 Uiso 1 1 calc R U . . .
C7 C 0.6437(5) 0.9356(4) 1.1118(4) 0.0809(14) Uani 1 1 d . . . . .
H7 H 0.654076 0.940219 1.176015 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6887(3) 0.6779(3) 0.8689(3) 0.0481(9) Uani 1 1 d . . . . .
C9 C 0.7889(4) 0.7007(4) 0.9017(3) 0.0669(12) Uani 1 1 d . . . . .
H9 H 0.838959 0.741565 0.863301 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8151(5) 0.6637(4) 0.9898(4) 0.0858(16) Uani 1 1 d . . . . .
H10 H 0.882326 0.680304 1.010477 0.103 Uiso 1 1 calc R U . . .
C11 C 0.7438(5) 0.6029(4) 1.0474(4) 0.0910(16) Uani 1 1 d . . . . .
H11 H 0.762072 0.577775 1.106856 0.109 Uiso 1 1 calc R U . . .
C12 C 0.6447(5) 0.5796(4) 1.0161(4) 0.0914(17) Uani 1 1 d . . . . .
H12 H 0.595202 0.538477 1.054839 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6176(4) 0.6163(3) 0.9277(3) 0.0712(13) Uani 1 1 d . . . . .
H13 H 0.550390 0.599269 0.907522 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5738(3) 0.6424(3) 0.7082(3) 0.0496(9) Uani 1 1 d . . . . .
C15 C 0.4572(3) 0.6301(3) 0.7326(3) 0.0584(10) Uani 1 1 d . . . . .
H15 H 0.414262 0.672125 0.772779 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4049(4) 0.5541(4) 0.6962(4) 0.0775(14) Uani 1 1 d . . . . .
H16 H 0.327793 0.544695 0.713944 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4673(5) 0.4942(4) 0.6348(5) 0.1023(19) Uani 1 1 d . . . . .
H17 H 0.431955 0.445479 0.608960 0.123 Uiso 1 1 calc R U . . .
C18 C 0.5821(5) 0.5052(4) 0.6108(5) 0.110(2) Uani 1 1 d . . . . .
H18 H 0.624490 0.462930 0.570466 0.132 Uiso 1 1 calc R U . . .
C19 C 0.6342(4) 0.5792(3) 0.6467(3) 0.0723(13) Uani 1 1 d . . . . .
H19 H 0.711598 0.586761 0.629140 0.087 Uiso 1 1 calc R U . . .
C20 C 0.8716(3) 1.0229(3) 0.7274(3) 0.0561(10) Uani 1 1 d . . . . .
C21 C 0.9362(4) 0.9653(4) 0.7857(4) 0.0818(15) Uani 1 1 d . . . . .
H21 H 0.928318 0.898977 0.790345 0.098 Uiso 1 1 calc R U . . .
C22 C 1.0118(5) 1.0058(5) 0.8366(5) 0.105(2) Uani 1 1 d . . . . .
H22 H 1.054881 0.966510 0.874961 0.126 Uiso 1 1 calc R U . . .
C23 C 1.0236(5) 1.1034(5) 0.8310(5) 0.104(2) Uani 1 1 d . . . . .
H23 H 1.074891 1.130432 0.865116 0.124 Uiso 1 1 calc R U . . .
C24 C 0.9599(6) 1.1608(5) 0.7754(5) 0.106(2) Uani 1 1 d . . . . .
H24 H 0.967746 1.227100 0.772193 0.127 Uiso 1 1 calc R U . . .
C25 C 0.8839(5) 1.1224(4) 0.7236(4) 0.0830(15) Uani 1 1 d . . . . .
H25 H 0.840833 1.162788 0.686147 0.100 Uiso 1 1 calc R U . . .
C26 C 0.7461(4) 1.0464(3) 0.5625(3) 0.0637(11) Uani 1 1 d . . . . .
C27 C 0.6743(4) 1.1273(4) 0.5667(4) 0.0823(15) Uani 1 1 d . . . . .
H27 H 0.637493 1.145083 0.626128 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6570(5) 1.1826(5) 0.4815(5) 0.107(2) Uani 1 1 d . . . . .
H28 H 0.608882 1.236732 0.484962 0.128 Uiso 1 1 calc R U . . .
C29 C 0.7098(6) 1.1573(6) 0.3948(5) 0.118(3) Uani 1 1 d . . . . .
H29 H 0.697037 1.193625 0.338825 0.142 Uiso 1 1 calc R U . . .
C30 C 0.7828(7) 1.0779(6) 0.3888(4) 0.110(2) Uani 1 1 d . . . . .
H30 H 0.820142 1.061529 0.329048 0.132 Uiso 1 1 calc R U . . .
C31 C 0.8007(5) 1.0217(4) 0.4733(4) 0.0853(15) Uani 1 1 d . . . . .
H31 H 0.849355 0.967922 0.469225 0.102 Uiso 1 1 calc R U . . .
C32 C 1.0186(3) 0.7106(3) 0.6462(3) 0.0579(10) Uani 1 1 d . . . . .
H32 H 1.019700 0.734416 0.706565 0.069 Uiso 1 1 calc R U . . .
C33 C 1.1090(3) 0.6540(3) 0.6083(3) 0.0653(12) Uani 1 1 d . . . . .
H33 H 1.170179 0.642005 0.642603 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1099(3) 0.6153(3) 0.5210(3) 0.0620(11) Uani 1 1 d . . . . .
H34 H 1.170274 0.576228 0.495964 0.074 Uiso 1 1 calc R U . . .
C35 C 1.0173(3) 0.6361(3) 0.4698(3) 0.0443(8) Uani 1 1 d . . . . .
C36 C 0.9292(3) 0.6951(3) 0.5121(3) 0.0441(8) Uani 1 1 d . . . . .
C37 C 0.8308(3) 0.7194(3) 0.4624(3) 0.0444(9) Uani 1 1 d . . . . .
C38 C 0.8238(3) 0.6830(3) 0.3721(3) 0.0498(9) Uani 1 1 d . . . . .
C39 C 0.7286(4) 0.7109(3) 0.3272(3) 0.0666(12) Uani 1 1 d . . . . .
H39 H 0.720599 0.688868 0.267290 0.080 Uiso 1 1 calc R U . . .
C40 C 0.6472(4) 0.7712(4) 0.3724(3) 0.0752(13) Uani 1 1 d . . . . .
H40 H 0.583923 0.790844 0.343142 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6607(4) 0.8023(3) 0.4619(3) 0.0648(11) Uani 1 1 d . . . . .
H41 H 0.604457 0.842214 0.492160 0.078 Uiso 1 1 calc R U . . .
C42 C 1.0088(3) 0.5979(3) 0.3766(3) 0.0513(9) Uani 1 1 d . . . . .
C43 C 0.9134(3) 0.6190(3) 0.3295(3) 0.0525(10) Uani 1 1 d . . . . .
C44 C 0.9873(5) 0.5260(3) 0.2079(3) 0.0760(14) Uani 1 1 d . . . . .
H44 H 0.982627 0.498188 0.150005 0.091 Uiso 1 1 calc R U . . .
C45 C 1.0831(4) 0.5070(3) 0.2529(3) 0.0735(13) Uani 1 1 d . . . . .
H45 H 1.141148 0.468669 0.222690 0.088 Uiso 1 1 calc R U . . .
C46 C 0.2029(8) 0.6923(7) 0.9900(5) 0.139(3) Uani 1 1 d . U . . .
C47 C 0.3871(8) 0.6918(7) 0.2081(7) 0.180(4) Uani 1 1 d . . . . .
H47A H 0.330956 0.671095 0.260667 0.270 Uiso 1 1 calc R U . . .
H47B H 0.438174 0.638814 0.191081 0.270 Uiso 1 1 calc R U . . .
H47C H 0.350677 0.714033 0.153309 0.270 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 N3 2.052(3) . ?
Cu1 N4 2.085(3) . ?
Cu1 P1 2.2582(11) . ?
Cu1 P2 2.2393(12) . ?
F1 C46 1.326(9) . ?
F2 C46 1.243(10) . ?
F3 C46 1.391(10) . ?
N1 C1 1.460(5) . ?
N1 C2 1.458(5) . ?
N1 C4 1.407(5) . ?
N2 C3 1.338(5) . ?
N2 C7 1.326(6) . ?
N3 C32 1.339(5) . ?
N3 C36 1.363(5) . ?
N4 C37 1.346(5) . ?
N4 C41 1.342(5) . ?
N5 C42 1.364(5) . ?
N5 C45 1.323(6) . ?
N6 C43 1.360(5) . ?
N6 C44 1.315(6) . ?
O1 S1 1.435(4) . ?
O2 S1 1.416(4) . ?
O3 S1 1.406(4) . ?
O4 H4 0.8200 . ?
O4 C47 1.333(8) . ?
P1 C1 1.863(4) . ?
P1 C8 1.828(4) . ?
P1 C14 1.823(4) . ?
P2 C2 1.876(4) . ?
P2 C20 1.827(4) . ?
P2 C26 1.839(4) . ?
S1 C46 1.725(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.396(5) . ?
C4 C5 1.400(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(5) . ?
C8 C13 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(5) . ?
C14 C19 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(6) . ?
C20 C25 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(7) . ?
C26 C31 1.384(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.410(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.349(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.409(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.406(5) . ?
C35 C36 1.400(5) . ?
C35 C42 1.458(5) . ?
C36 C37 1.461(5) . ?
C37 C38 1.406(5) . ?
C38 C39 1.401(6) . ?
C38 C43 1.454(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.402(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(7) . ?
C45 H45 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
N3 Cu1 N4 80.36(12) . . ?
N3 Cu1 P1 117.73(9) . . ?
N3 Cu1 P2 126.87(9) . . ?
N4 Cu1 P1 108.14(9) . . ?
N4 Cu1 P2 112.77(10) . . ?
P2 Cu1 P1 106.72(4) . . ?
C2 N1 C1 116.4(3) . . ?
C4 N1 C1 122.4(3) . . ?
C4 N1 C2 121.2(3) . . ?
C7 N2 C3 118.0(4) . . ?
C32 N3 Cu1 129.3(3) . . ?
C32 N3 C36 117.2(3) . . ?
C36 N3 Cu1 113.3(2) . . ?
C37 N4 Cu1 112.9(2) . . ?
C41 N4 Cu1 129.6(3) . . ?
C41 N4 C37 117.3(3) . . ?
C45 N5 C42 115.7(4) . . ?
C44 N6 C43 116.0(4) . . ?
C47 O4 H4 109.5 . . ?
C1 P1 Cu1 106.84(12) . . ?
C8 P1 Cu1 122.02(13) . . ?
C8 P1 C1 102.47(17) . . ?
C14 P1 Cu1 115.06(13) . . ?
C14 P1 C1 105.20(17) . . ?
C14 P1 C8 103.46(17) . . ?
C2 P2 Cu1 107.98(13) . . ?
C20 P2 Cu1 119.87(14) . . ?
C20 P2 C2 104.36(18) . . ?
C20 P2 C26 105.1(2) . . ?
C26 P2 Cu1 116.01(16) . . ?
C26 P2 C2 101.40(19) . . ?
O1 S1 C46 102.5(4) . . ?
O2 S1 O1 113.7(3) . . ?
O2 S1 C46 103.4(4) . . ?
O3 S1 O1 115.9(3) . . ?
O3 S1 O2 113.6(3) . . ?
O3 S1 C46 105.9(4) . . ?
N1 C1 P1 110.8(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 P2 115.6(3) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
P2 C2 H2A 108.4 . . ?
P2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 H3 117.8 . . ?
N2 C3 C4 124.3(4) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 N1 121.5(3) . . ?
C3 C4 C5 116.3(4) . . ?
C5 C4 N1 122.2(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
N2 C7 C6 122.5(5) . . ?
N2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 P1 119.8(3) . . ?
C13 C8 P1 122.7(3) . . ?
C13 C8 C9 117.5(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(5) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 121.1(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P1 124.3(3) . . ?
C19 C14 P1 117.6(3) . . ?
C19 C14 C15 118.1(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 P2 118.4(3) . . ?
C21 C20 C25 118.1(4) . . ?
C25 C20 P2 123.1(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P2 123.1(4) . . ?
C31 C26 P2 118.0(4) . . ?
C31 C26 C27 118.8(5) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(6) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N3 C32 H32 118.7 . . ?
N3 C32 C33 122.7(4) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(4) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C42 123.1(3) . . ?
C36 C35 C34 117.6(3) . . ?
C36 C35 C42 119.3(3) . . ?
N3 C36 C35 123.3(3) . . ?
N3 C36 C37 116.6(3) . . ?
C35 C36 C37 120.2(3) . . ?
N4 C37 C36 116.4(3) . . ?
N4 C37 C38 123.4(3) . . ?
C38 C37 C36 120.2(3) . . ?
C37 C38 C43 119.8(3) . . ?
C39 C38 C37 117.3(4) . . ?
C39 C38 C43 122.9(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(4) . . ?
C41 C40 H40 120.4 . . ?
N4 C41 C40 123.4(4) . . ?
N4 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
N5 C42 C35 118.2(4) . . ?
N5 C42 C43 120.9(4) . . ?
C43 C42 C35 120.9(3) . . ?
N6 C43 C38 118.8(4) . . ?
N6 C43 C42 121.6(4) . . ?
C42 C43 C38 119.6(3) . . ?
N6 C44 H44 118.7 . . ?
N6 C44 C45 122.6(4) . . ?
C45 C44 H44 118.7 . . ?
N5 C45 C44 123.1(4) . . ?
N5 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
F1 C46 F3 103.0(8) . . ?
F1 C46 S1 112.2(5) . . ?
F2 C46 F1 107.6(8) . . ?
F2 C46 F3 105.1(7) . . ?
F2 C46 S1 118.1(8) . . ?
F3 C46 S1 109.6(6) . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 N3 C32 C33 176.3(3) . . . . ?
Cu1 N3 C36 C35 -176.2(3) . . . . ?
Cu1 N3 C36 C37 3.8(4) . . . . ?
Cu1 N4 C37 C36 -5.4(4) . . . . ?
Cu1 N4 C37 C38 175.3(3) . . . . ?
Cu1 N4 C41 C40 -175.5(4) . . . . ?
Cu1 P1 C1 N1 -50.7(3) . . . . ?
Cu1 P1 C8 C9 16.8(4) . . . . ?
Cu1 P1 C8 C13 -166.6(3) . . . . ?
Cu1 P1 C14 C15 -138.2(3) . . . . ?
Cu1 P1 C14 C19 43.6(4) . . . . ?
Cu1 P2 C2 N1 36.9(3) . . . . ?
Cu1 P2 C20 C21 -22.8(4) . . . . ?
Cu1 P2 C20 C25 163.3(3) . . . . ?
Cu1 P2 C26 C27 141.6(4) . . . . ?
Cu1 P2 C26 C31 -34.6(4) . . . . ?
N1 C4 C5 C6 179.8(4) . . . . ?
N2 C3 C4 N1 -179.7(4) . . . . ?
N2 C3 C4 C5 -0.3(6) . . . . ?
N3 C32 C33 C34 -1.7(7) . . . . ?
N3 C36 C37 N4 1.1(5) . . . . ?
N3 C36 C37 C38 -179.5(3) . . . . ?
N4 C37 C38 C39 0.9(6) . . . . ?
N4 C37 C38 C43 -179.1(3) . . . . ?
N5 C42 C43 N6 1.5(6) . . . . ?
N5 C42 C43 C38 -177.8(3) . . . . ?
N6 C44 C45 N5 2.2(8) . . . . ?
O1 S1 C46 F1 61.0(8) . . . . ?
O1 S1 C46 F2 -65.0(8) . . . . ?
O1 S1 C46 F3 174.8(6) . . . . ?
O2 S1 C46 F1 -57.5(8) . . . . ?
O2 S1 C46 F2 176.5(7) . . . . ?
O2 S1 C46 F3 56.3(7) . . . . ?
O3 S1 C46 F1 -177.2(7) . . . . ?
O3 S1 C46 F2 56.8(8) . . . . ?
O3 S1 C46 F3 -63.4(7) . . . . ?
P1 C8 C9 C10 176.2(4) . . . . ?
P1 C8 C13 C12 -176.1(4) . . . . ?
P1 C14 C15 C16 -177.1(3) . . . . ?
P1 C14 C19 C18 177.6(5) . . . . ?
P2 C20 C21 C22 -175.5(4) . . . . ?
P2 C20 C25 C24 175.1(4) . . . . ?
P2 C26 C27 C28 -175.7(4) . . . . ?
P2 C26 C31 C30 176.1(4) . . . . ?
C1 N1 C2 P2 -81.6(4) . . . . ?
C1 N1 C4 C3 -9.8(5) . . . . ?
C1 N1 C4 C5 170.9(3) . . . . ?
C1 P1 C8 C9 -102.4(3) . . . . ?
C1 P1 C8 C13 74.2(4) . . . . ?
C1 P1 C14 C15 -20.9(4) . . . . ?
C1 P1 C14 C19 160.9(3) . . . . ?
C2 N1 C1 P1 89.7(3) . . . . ?
C2 N1 C4 C3 167.4(3) . . . . ?
C2 N1 C4 C5 -11.9(5) . . . . ?
C2 P2 C20 C21 98.2(4) . . . . ?
C2 P2 C20 C25 -75.7(4) . . . . ?
C2 P2 C26 C27 25.0(5) . . . . ?
C2 P2 C26 C31 -151.3(4) . . . . ?
C3 N2 C7 C6 0.7(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 N1 C1 P1 -92.9(3) . . . . ?
C4 N1 C2 P2 101.0(3) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 N2 -0.5(8) . . . . ?
C7 N2 C3 C4 -0.3(7) . . . . ?
C8 P1 C1 N1 78.7(3) . . . . ?
C8 P1 C14 C15 86.3(4) . . . . ?
C8 P1 C14 C19 -92.0(4) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C8 C13 C12 0.6(7) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C14 P1 C1 N1 -173.4(3) . . . . ?
C14 P1 C8 C9 148.4(3) . . . . ?
C14 P1 C8 C13 -35.0(4) . . . . ?
C14 C15 C16 C17 -2.0(7) . . . . ?
C15 C14 C19 C18 -0.7(7) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
C16 C17 C18 C19 -1.9(11) . . . . ?
C17 C18 C19 C14 1.1(10) . . . . ?
C19 C14 C15 C16 1.1(6) . . . . ?
C20 P2 C2 N1 -91.6(3) . . . . ?
C20 P2 C26 C27 -83.5(4) . . . . ?
C20 P2 C26 C31 100.3(4) . . . . ?
C20 C21 C22 C23 0.5(9) . . . . ?
C21 C20 C25 C24 1.2(7) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C23 C24 C25 C20 -0.3(9) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C26 P2 C2 N1 159.3(3) . . . . ?
C26 P2 C20 C21 -155.5(4) . . . . ?
C26 P2 C20 C25 30.6(4) . . . . ?
C26 C27 C28 C29 0.1(9) . . . . ?
C27 C26 C31 C30 -0.3(8) . . . . ?
C27 C28 C29 C30 -1.0(10) . . . . ?
C28 C29 C30 C31 1.2(11) . . . . ?
C29 C30 C31 C26 -0.6(9) . . . . ?
C31 C26 C27 C28 0.5(8) . . . . ?
C32 N3 C36 C35 -0.3(5) . . . . ?
C32 N3 C36 C37 179.7(3) . . . . ?
C32 C33 C34 C35 1.2(7) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C33 C34 C35 C42 -179.3(4) . . . . ?
C34 C35 C36 N3 -0.1(5) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C34 C35 C42 N5 -1.1(6) . . . . ?
C34 C35 C42 C43 178.5(4) . . . . ?
C35 C36 C37 N4 -178.9(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C35 C42 C43 N6 -178.2(3) . . . . ?
C35 C42 C43 C38 2.5(6) . . . . ?
C36 N3 C32 C33 1.2(6) . . . . ?
C36 C35 C42 N5 179.9(3) . . . . ?
C36 C35 C42 C43 -0.5(5) . . . . ?
C36 C37 C38 C39 -178.5(4) . . . . ?
C36 C37 C38 C43 1.6(5) . . . . ?
C37 N4 C41 C40 -0.5(6) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C37 C38 C43 N6 177.6(4) . . . . ?
C37 C38 C43 C42 -3.1(5) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C38 C43 N6 -2.3(6) . . . . ?
C39 C38 C43 C42 177.0(4) . . . . ?
C39 C40 C41 N4 1.0(8) . . . . ?
C41 N4 C37 C36 178.9(3) . . . . ?
C41 N4 C37 C38 -0.5(6) . . . . ?
C42 N5 C45 C44 -1.2(7) . . . . ?
C42 C35 C36 N3 179.0(3) . . . . ?
C42 C35 C36 C37 -1.0(5) . . . . ?
C43 N6 C44 C45 -1.2(7) . . . . ?
C43 C38 C39 C40 179.6(4) . . . . ?
C44 N6 C43 C38 178.8(4) . . . . ?
C44 N6 C43 C42 -0.5(6) . . . . ?
C45 N5 C42 C35 179.1(4) . . . . ?
C45 N5 C42 C43 -0.5(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_220414e
_database_code_depnum_ccdc_archive 'CCDC 2381230'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H36 Cu N4 P2, Cl O4, C H4 O'
_chemical_formula_sum            'C44 H40 Cl Cu N4 O5 P2'
_chemical_formula_weight         865.73
_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'
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'
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'

_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                   11.6848(11)
_cell_length_b                   12.8101(12)
_cell_length_c                   14.4714(13)
_cell_angle_alpha                88.363(3)
_cell_angle_beta                 74.601(2)
_cell_angle_gamma                88.134(3)
_cell_volume                     2086.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.502
_cell_measurement_theta_min      2.378
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10322
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                3991
_reflns_number_total             7218
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      0.936
_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)+(0.1416P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C44
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
4.d 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 0.18234(7) 0.27470(6) 0.30877(5) 0.0523(3) Uani 1 1 d . . . . .
P1 P 0.26360(14) 0.35062(12) 0.16322(11) 0.0473(4) Uani 1 1 d . . . . .
P2 P 0.23251(15) 0.10228(13) 0.29175(12) 0.0521(5) Uani 1 1 d . . . . .
Cl1 Cl 0.69497(17) 0.29362(14) 0.22383(15) 0.0702(5) Uani 1 1 d . . . . .
N1 N 0.3700(5) 0.1518(4) 0.1102(4) 0.0507(13) Uani 1 1 d . . . . .
N2 N 0.3366(7) 0.1052(5) -0.1329(5) 0.090(2) Uani 1 1 d . . . . .
N3 N 0.2481(5) 0.3327(4) 0.4183(4) 0.0560(14) Uani 1 1 d . . . . .
N4 N 0.0221(5) 0.3051(4) 0.4095(4) 0.0535(13) Uani 1 1 d . . . . .
O1 O 0.5927(5) 0.2318(5) 0.2647(5) 0.1054(19) Uani 1 1 d . . . . .
O2 O 0.6848(6) 0.3236(5) 0.1287(5) 0.111(2) Uani 1 1 d . . . . .
O3 O 0.7993(5) 0.2290(5) 0.2156(5) 0.0988(19) Uani 1 1 d . . . . .
O4 O 0.6980(9) 0.3826(5) 0.2763(6) 0.160(3) Uani 1 1 d . . . . .
O5 O 0.3530(14) 0.2338(8) 0.7051(8) 0.214(5) Uani 1 1 d D U . . .
H5A H 0.328604 0.217966 0.762092 0.322 Uiso 1 1 calc R U . . .
C1 C 0.3972(6) 0.2646(4) 0.1043(4) 0.0524(16) Uani 1 1 d . . . . .
H1A H 0.425851 0.285725 0.037375 0.063 Uiso 1 1 calc R U . . .
H1B H 0.460171 0.275329 0.134891 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3773(6) 0.0963(5) 0.1980(5) 0.0554(16) Uani 1 1 d . . . . .
H2A H 0.438013 0.127070 0.222366 0.066 Uiso 1 1 calc R U . . .
H2B H 0.400295 0.023901 0.183841 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3483(7) 0.1505(6) -0.0529(5) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.354609 0.222752 -0.054603 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3517(5) 0.0982(5) 0.0319(5) 0.0506(15) Uani 1 1 d . . . . .
C5 C 0.3365(6) -0.0100(5) 0.0335(5) 0.0626(18) Uani 1 1 d . . . . .
H5 H 0.338010 -0.049877 0.087927 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3190(7) -0.0573(6) -0.0472(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.306054 -0.128691 -0.045732 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3207(7) 0.0004(7) -0.1279(6) 0.077(2) Uani 1 1 d . . . . .
H7 H 0.310661 -0.032886 -0.181418 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3321(6) 0.4800(5) 0.1624(5) 0.0537(16) Uani 1 1 d . . . . .
C9 C 0.4231(7) 0.4895(5) 0.2063(5) 0.0672(19) Uani 1 1 d . . . . .
H9 H 0.456720 0.429426 0.226865 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4662(7) 0.5881(7) 0.2208(6) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.526600 0.593495 0.251153 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4147(9) 0.6780(7) 0.1876(6) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.440717 0.743770 0.197041 0.108 Uiso 1 1 calc R U . . .
C12 C 0.3269(9) 0.6695(6) 0.1418(7) 0.089(3) Uani 1 1 d . . . . .
H12 H 0.295046 0.729220 0.119061 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2845(7) 0.5702(5) 0.1288(5) 0.0678(19) Uani 1 1 d . . . . .
H13 H 0.224758 0.565008 0.097765 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1816(6) 0.3665(5) 0.0706(4) 0.0518(15) Uani 1 1 d . . . . .
C15 C 0.0625(6) 0.3367(5) 0.0927(5) 0.0596(17) Uani 1 1 d . . . . .
H15 H 0.024321 0.313030 0.154200 0.072 Uiso 1 1 calc R U . . .
C16 C 0.0015(7) 0.3430(6) 0.0208(6) 0.072(2) Uani 1 1 d . . . . .
H16 H -0.077347 0.323552 0.035093 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0568(8) 0.3773(6) -0.0693(6) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.015614 0.380240 -0.116204 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1747(7) 0.4081(6) -0.0920(6) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.211773 0.431979 -0.153657 0.091 Uiso 1 1 calc R U . . .
C19 C 0.2361(7) 0.4027(5) -0.0220(5) 0.0652(19) Uani 1 1 d . . . . .
H19 H 0.314579 0.423471 -0.037040 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1349(6) 0.0174(4) 0.2477(4) 0.0504(15) Uani 1 1 d . . . . .
C21 C 0.1288(7) -0.0913(5) 0.2677(6) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.172563 -0.122771 0.306435 0.083 Uiso 1 1 calc R U . . .
C22 C 0.0558(8) -0.1509(6) 0.2281(7) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.051289 -0.222330 0.241232 0.112 Uiso 1 1 calc R U . . .
C23 C -0.0094(8) -0.1059(6) 0.1702(6) 0.085(2) Uani 1 1 d . . . . .
H23 H -0.056515 -0.146783 0.143748 0.102 Uiso 1 1 calc R U . . .
C24 C -0.0040(7) 0.0022(6) 0.1515(6) 0.077(2) Uani 1 1 d . . . . .
H24 H -0.047747 0.033631 0.112687 0.093 Uiso 1 1 calc R U . . .
C25 C 0.0667(6) 0.0614(5) 0.1910(5) 0.0621(18) Uani 1 1 d . . . . .
H25 H 0.068590 0.133190 0.179254 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2606(7) 0.0311(5) 0.3960(5) 0.0663(19) Uani 1 1 d . . . . .
C27 C 0.1723(9) 0.0392(7) 0.4824(6) 0.094(3) Uani 1 1 d . . . . .
H27 H 0.103376 0.078788 0.485073 0.113 Uiso 1 1 calc R U . . .
C28 C 0.1878(13) -0.0125(9) 0.5648(7) 0.127(4) Uani 1 1 d . . . . .
H28 H 0.128123 -0.009228 0.621935 0.153 Uiso 1 1 calc R U . . .
C29 C 0.2936(14) -0.0694(10) 0.5613(9) 0.128(5) Uani 1 1 d . . . . .
H29 H 0.304156 -0.103376 0.616206 0.154 Uiso 1 1 calc R U . . .
C30 C 0.3794(12) -0.0750(8) 0.4789(9) 0.126(4) Uani 1 1 d . . . . .
H30 H 0.449938 -0.111464 0.477454 0.151 Uiso 1 1 calc R U . . .
C31 C 0.3641(9) -0.0269(7) 0.3959(7) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.423741 -0.033228 0.339079 0.116 Uiso 1 1 calc R U . . .
C32 C 0.3615(7) 0.3442(6) 0.4224(6) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.423182 0.320663 0.371840 0.088 Uiso 1 1 calc R U . . .
C33 C 0.3890(9) 0.3905(7) 0.5003(7) 0.095(3) Uani 1 1 d . . . . .
H33 H 0.467944 0.397095 0.500551 0.114 Uiso 1 1 calc R U . . .
C34 C 0.3014(10) 0.4254(6) 0.5750(7) 0.093(3) Uani 1 1 d . . . . .
H34 H 0.320155 0.457328 0.625775 0.112 Uiso 1 1 calc R U . . .
C35 C 0.1803(8) 0.4134(5) 0.5760(5) 0.072(2) Uani 1 1 d . . . . .
C36 C 0.1586(7) 0.3657(4) 0.4946(4) 0.0554(17) Uani 1 1 d . . . . .
C37 C 0.0380(6) 0.3496(4) 0.4916(4) 0.0537(16) Uani 1 1 d . . . . .
C38 C -0.0569(7) 0.3790(5) 0.5700(5) 0.067(2) Uani 1 1 d . . . . .
C39 C -0.1713(9) 0.3599(7) 0.5639(7) 0.093(3) Uani 1 1 d . . . . .
H39 H -0.236110 0.378655 0.614134 0.111 Uiso 1 1 calc R U . . .
C40 C -0.1895(7) 0.3139(7) 0.4849(8) 0.098(3) Uani 1 1 d . . . . .
H40 H -0.265903 0.300098 0.481608 0.117 Uiso 1 1 calc R U . . .
C41 C -0.0891(6) 0.2875(6) 0.4077(6) 0.073(2) Uani 1 1 d . . . . .
H41 H -0.101800 0.256771 0.354010 0.088 Uiso 1 1 calc R U . . .
C42 C 0.0835(10) 0.4468(6) 0.6518(5) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.098201 0.480894 0.703204 0.098 Uiso 1 1 calc R U . . .
C43 C -0.0279(10) 0.4305(6) 0.6509(5) 0.084(3) Uani 1 1 d . . . . .
H43 H -0.089427 0.452143 0.702535 0.101 Uiso 1 1 calc R U . . .
C44 C 0.299(2) 0.1731(13) 0.6520(12) 0.255(8) Uani 1 1 d D U . . .
H44A H 0.323645 0.101405 0.656178 0.383 Uiso 1 1 calc R U . . .
H44B H 0.320939 0.196559 0.586154 0.383 Uiso 1 1 calc R U . . .
H44C H 0.214094 0.179431 0.676743 0.383 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 2.2726(17) . ?
Cu1 P2 2.2700(18) . ?
Cu1 N3 2.098(5) . ?
Cu1 N4 2.078(5) . ?
P1 C1 1.901(6) . ?
P1 C8 1.863(6) . ?
P1 C14 1.846(6) . ?
P2 C2 1.867(6) . ?
P2 C20 1.843(6) . ?
P2 C26 1.839(7) . ?
Cl1 O1 1.437(6) . ?
Cl1 O2 1.452(6) . ?
Cl1 O3 1.431(5) . ?
Cl1 O4 1.394(6) . ?
N1 C1 1.485(7) . ?
N1 C2 1.459(8) . ?
N1 C4 1.408(7) . ?
N2 C3 1.350(9) . ?
N2 C7 1.359(10) . ?
N3 C32 1.355(9) . ?
N3 C36 1.371(8) . ?
N4 C37 1.391(8) . ?
N4 C41 1.332(9) . ?
O5 H5A 0.8200 . ?
O5 C44 1.386(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.389(9) . ?
C4 C5 1.402(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(9) . ?
C8 C13 1.396(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.412(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.415(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(9) . ?
C14 C19 1.396(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(8) . ?
C20 C25 1.385(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(11) . ?
C26 C31 1.398(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.404(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.340(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.403(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.352(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.424(12) . ?
C35 C36 1.426(9) . ?
C35 C42 1.415(11) . ?
C36 C37 1.443(9) . ?
C37 C38 1.410(9) . ?
C38 C39 1.392(12) . ?
C38 C43 1.480(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.427(11) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.329(11) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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 105.59(6) . . ?
N3 Cu1 P1 113.08(15) . . ?
N3 Cu1 P2 108.73(15) . . ?
N4 Cu1 P1 130.76(15) . . ?
N4 Cu1 P2 114.03(14) . . ?
N4 Cu1 N3 81.0(2) . . ?
C1 P1 Cu1 105.8(2) . . ?
C8 P1 Cu1 117.0(2) . . ?
C8 P1 C1 102.0(3) . . ?
C14 P1 Cu1 122.2(2) . . ?
C14 P1 C1 103.7(3) . . ?
C14 P1 C8 103.5(3) . . ?
C2 P2 Cu1 105.5(2) . . ?
C20 P2 Cu1 118.2(2) . . ?
C20 P2 C2 104.7(3) . . ?
C26 P2 Cu1 117.4(2) . . ?
C26 P2 C2 104.9(3) . . ?
C26 P2 C20 104.8(3) . . ?
O1 Cl1 O2 104.8(4) . . ?
O3 Cl1 O1 108.5(4) . . ?
O3 Cl1 O2 109.4(4) . . ?
O4 Cl1 O1 112.8(5) . . ?
O4 Cl1 O2 109.9(5) . . ?
O4 Cl1 O3 111.3(5) . . ?
C2 N1 C1 116.0(5) . . ?
C4 N1 C1 122.2(5) . . ?
C4 N1 C2 121.3(5) . . ?
C3 N2 C7 116.9(7) . . ?
C32 N3 Cu1 130.2(5) . . ?
C32 N3 C36 117.8(6) . . ?
C36 N3 Cu1 112.0(4) . . ?
C37 N4 Cu1 112.2(4) . . ?
C41 N4 Cu1 130.7(5) . . ?
C41 N4 C37 117.1(6) . . ?
C44 O5 H5A 109.5 . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
N1 C1 P1 113.0(4) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
P2 C2 H2A 109.3 . . ?
P2 C2 H2B 109.3 . . ?
N1 C2 P2 111.5(4) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3 117.2 . . ?
N2 C3 C4 125.5(7) . . ?
C4 C3 H3 117.2 . . ?
C3 C4 N1 121.4(6) . . ?
C3 C4 C5 115.7(6) . . ?
C5 C4 N1 122.9(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
N2 C7 C6 122.0(7) . . ?
N2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 P1 119.4(5) . . ?
C9 C8 C13 118.9(6) . . ?
C13 C8 P1 121.3(5) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(7) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.9(8) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.2(8) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 119.0(5) . . ?
C19 C14 P1 121.8(5) . . ?
C19 C14 C15 119.0(6) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P2 122.7(5) . . ?
C25 C20 P2 118.7(4) . . ?
C25 C20 C21 118.6(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(7) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 122.1(6) . . ?
C24 C25 H25 119.0 . . ?
C27 C26 P2 116.6(6) . . ?
C27 C26 C31 118.2(8) . . ?
C31 C26 P2 125.2(6) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(10) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(11) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(12) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.2(10) . . ?
C30 C31 H31 119.4 . . ?
N3 C32 H32 118.8 . . ?
N3 C32 C33 122.3(8) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(9) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(8) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 116.7(8) . . ?
C42 C35 C34 123.6(8) . . ?
C42 C35 C36 119.7(8) . . ?
N3 C36 C35 122.8(7) . . ?
N3 C36 C37 117.6(6) . . ?
C35 C36 C37 119.6(7) . . ?
N4 C37 C36 117.1(6) . . ?
N4 C37 C38 123.2(7) . . ?
C38 C37 C36 119.6(6) . . ?
C37 C38 C43 117.8(8) . . ?
C39 C38 C37 117.2(8) . . ?
C39 C38 C43 125.0(8) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(8) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.9(8) . . ?
C41 C40 H40 120.6 . . ?
N4 C41 C40 122.8(8) . . ?
N4 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C35 C42 H42 119.4 . . ?
C43 C42 C35 121.3(8) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(7) . . ?
C42 C43 H43 119.1 . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 C8 C9 57.9(6) . . . . ?
Cu1 P1 C8 C13 -114.3(5) . . . . ?
Cu1 P1 C14 C15 4.0(6) . . . . ?
Cu1 P1 C14 C19 -172.9(4) . . . . ?
Cu1 P2 C2 N1 -54.4(5) . . . . ?
Cu1 P2 C20 C21 -155.3(5) . . . . ?
Cu1 P2 C20 C25 26.1(6) . . . . ?
Cu1 P2 C26 C27 52.4(7) . . . . ?
Cu1 P2 C26 C31 -125.4(7) . . . . ?
Cu1 N3 C32 C33 176.3(6) . . . . ?
Cu1 N3 C36 C35 -176.6(5) . . . . ?
Cu1 N3 C36 C37 4.1(7) . . . . ?
Cu1 N4 C37 C36 -0.9(6) . . . . ?
Cu1 N4 C37 C38 179.1(5) . . . . ?
Cu1 N4 C41 C40 179.8(5) . . . . ?
P1 C8 C9 C10 -170.3(6) . . . . ?
P1 C8 C13 C12 170.7(6) . . . . ?
P1 C14 C15 C16 -176.4(5) . . . . ?
P1 C14 C19 C18 176.1(6) . . . . ?
P2 C20 C21 C22 -177.4(6) . . . . ?
P2 C20 C25 C24 176.7(6) . . . . ?
P2 C26 C27 C28 -179.7(7) . . . . ?
P2 C26 C31 C30 177.6(7) . . . . ?
N1 C4 C5 C6 -179.9(6) . . . . ?
N2 C3 C4 N1 176.8(7) . . . . ?
N2 C3 C4 C5 -2.8(11) . . . . ?
N3 C32 C33 C34 0.1(13) . . . . ?
N3 C36 C37 N4 -2.3(8) . . . . ?
N3 C36 C37 C38 177.8(5) . . . . ?
N4 C37 C38 C39 1.2(9) . . . . ?
N4 C37 C38 C43 -176.9(6) . . . . ?
C1 P1 C8 C9 -57.1(6) . . . . ?
C1 P1 C8 C13 130.8(6) . . . . ?
C1 P1 C14 C15 123.1(5) . . . . ?
C1 P1 C14 C19 -53.8(6) . . . . ?
C1 N1 C2 P2 89.2(6) . . . . ?
C1 N1 C4 C3 -5.5(9) . . . . ?
C1 N1 C4 C5 174.2(6) . . . . ?
C2 P2 C20 C21 87.7(6) . . . . ?
C2 P2 C20 C25 -90.9(6) . . . . ?
C2 P2 C26 C27 169.1(6) . . . . ?
C2 P2 C26 C31 -8.6(8) . . . . ?
C2 N1 C1 P1 -85.0(6) . . . . ?
C2 N1 C4 C3 -178.0(6) . . . . ?
C2 N1 C4 C5 1.6(9) . . . . ?
C3 N2 C7 C6 -1.4(12) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C4 N1 C1 P1 102.1(6) . . . . ?
C4 N1 C2 P2 -97.8(6) . . . . ?
C4 C5 C6 C7 2.2(11) . . . . ?
C5 C6 C7 N2 -1.5(12) . . . . ?
C7 N2 C3 C4 3.6(12) . . . . ?
C8 P1 C14 C15 -130.7(5) . . . . ?
C8 P1 C14 C19 52.4(6) . . . . ?
C8 C9 C10 C11 -0.9(11) . . . . ?
C9 C8 C13 C12 -1.6(10) . . . . ?
C9 C10 C11 C12 -0.9(12) . . . . ?
C10 C11 C12 C13 1.4(13) . . . . ?
C11 C12 C13 C8 -0.2(12) . . . . ?
C13 C8 C9 C10 2.1(11) . . . . ?
C14 P1 C8 C9 -164.6(5) . . . . ?
C14 P1 C8 C13 23.2(6) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
C15 C16 C17 C18 -0.8(12) . . . . ?
C16 C17 C18 C19 0.5(12) . . . . ?
C17 C18 C19 C14 0.3(11) . . . . ?
C19 C14 C15 C16 0.6(10) . . . . ?
C20 P2 C2 N1 71.0(5) . . . . ?
C20 P2 C26 C27 -81.0(6) . . . . ?
C20 P2 C26 C31 101.3(7) . . . . ?
C20 C21 C22 C23 0.3(13) . . . . ?
C21 C20 C25 C24 -1.9(11) . . . . ?
C21 C22 C23 C24 -0.9(14) . . . . ?
C22 C23 C24 C25 0.2(13) . . . . ?
C23 C24 C25 C20 1.2(12) . . . . ?
C25 C20 C21 C22 1.1(11) . . . . ?
C26 P2 C2 N1 -179.0(4) . . . . ?
C26 P2 C20 C21 -22.4(7) . . . . ?
C26 P2 C20 C25 159.0(6) . . . . ?
C26 C27 C28 C29 2.1(16) . . . . ?
C27 C26 C31 C30 -0.1(13) . . . . ?
C27 C28 C29 C30 -0.5(18) . . . . ?
C28 C29 C30 C31 -1.5(19) . . . . ?
C29 C30 C31 C26 1.8(17) . . . . ?
C31 C26 C27 C28 -1.8(13) . . . . ?
C32 N3 C36 C35 1.6(9) . . . . ?
C32 N3 C36 C37 -177.7(6) . . . . ?
C32 C33 C34 C35 1.4(14) . . . . ?
C33 C34 C35 C36 -1.3(12) . . . . ?
C33 C34 C35 C42 179.3(8) . . . . ?
C34 C35 C36 N3 -0.2(10) . . . . ?
C34 C35 C36 C37 179.0(6) . . . . ?
C34 C35 C42 C43 -177.6(8) . . . . ?
C35 C36 C37 N4 178.4(5) . . . . ?
C35 C36 C37 C38 -1.5(9) . . . . ?
C35 C42 C43 C38 -1.4(12) . . . . ?
C36 N3 C32 C33 -1.5(11) . . . . ?
C36 C35 C42 C43 3.0(11) . . . . ?
C36 C37 C38 C39 -178.8(6) . . . . ?
C36 C37 C38 C43 3.0(9) . . . . ?
C37 N4 C41 C40 1.1(10) . . . . ?
C37 C38 C39 C40 0.4(11) . . . . ?
C37 C38 C43 C42 -1.7(10) . . . . ?
C38 C39 C40 C41 -1.2(13) . . . . ?
C39 C38 C43 C42 -179.6(8) . . . . ?
C39 C40 C41 N4 0.5(13) . . . . ?
C41 N4 C37 C36 178.1(6) . . . . ?
C41 N4 C37 C38 -1.9(9) . . . . ?
C42 C35 C36 N3 179.2(6) . . . . ?
C42 C35 C36 C37 -1.6(9) . . . . ?
C43 C38 C39 C40 178.4(7) . . . . ?


_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_hfz-99
_database_code_depnum_ccdc_archive 'CCDC 2381234'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, Cl O4, C H4 O'
_chemical_formula_sum            'C46 H40 Cl Cu N6 O5 P2'
_chemical_formula_weight         917.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 P1 Cl1 O1 Cu1'
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'
Cl Cl 0.3639 0.7018 '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                   11.86660(10)
_cell_length_b                   13.4149(2)
_cell_length_c                   13.5834(2)
_cell_angle_alpha                85.4870(10)
_cell_angle_beta                 82.2100(10)
_cell_angle_gamma                88.5300(10)
_cell_volume                     2135.49(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0340
_cell_measurement_theta_min      4.4830
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24693
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.447
_diffrn_reflns_theta_min         4.487
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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    -89.00  20.00   0.50    1.00    --    0.00 -57.00-120.00  218
  2  ω    -13.00  89.00   0.50    1.00    --    0.00  37.00  30.00  204
  3  ω    -13.00  89.00   0.50    1.00    --    0.00  37.00 -30.00  204
  4  ω    -84.00 -17.00   0.50    1.00    --    0.00 -19.00 120.00  134
  5  ω     23.00  88.00   0.50    1.00    --    0.00  57.00  90.00  130
  6  ω    -20.00  15.00   0.50    1.00    --    0.00  57.00  90.00   70
  7  ω    -38.00   2.00   0.50    1.00    --    0.00 -19.00 -60.00   80
  8  ω    145.00 179.00   0.50    1.00    --   94.00  60.00 160.11   68
  9  ω     77.00 136.00   0.50    1.00    --   94.00  60.00 160.11  118
 10  ω      5.00  65.00   0.50    1.00    --   94.00 -82.00   0.00  120
 11  ω     53.00 116.00   0.50    1.00    --   94.00 -82.00 -60.00  126
 12  ω      5.00 121.00   0.50    1.00    --   94.00 -82.00-150.00  232
 13  ω    109.00 169.00   0.50    1.00    --   94.00  45.00 150.00  120
 14  ω      9.00  50.00   0.50    1.00    --   94.00 -45.00-150.00   82
 15  ω      6.00 114.00   0.50    1.00    --   94.00 -61.00-150.00  216
 16  ω      7.00 115.00   0.50    1.00    --   94.00 -61.00  60.00  216
 17  ω     93.00 161.00   0.50    1.00    --   94.00  15.00 120.00  136
 18  ω     46.00 103.00   0.50    1.00    --   94.00 -61.00 -60.00  114
 19  ω      9.00 123.00   0.50    1.00    --   94.00 -82.00  60.00  228
 20  ω     72.00  98.00   0.50    1.00    --   94.00 -82.00   0.00   52
 21  ω     66.00 109.00   0.50    1.00    --   94.00 -82.00 150.00   86
 22  ω     27.00  98.00   0.50    1.00    --   94.00 -15.00-150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201156000
_diffrn_orient_matrix_UB_12      -0.0767576000
_diffrn_orient_matrix_UB_13      0.0865826000
_diffrn_orient_matrix_UB_21      -0.0645347000
_diffrn_orient_matrix_UB_22      -0.0790257000
_diffrn_orient_matrix_UB_23      -0.0458630000
_diffrn_orient_matrix_UB_31      0.1122676000
_diffrn_orient_matrix_UB_32      -0.0337137000
_diffrn_orient_matrix_UB_33      -0.0598317000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7821
_reflns_number_total             8414
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.027
_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)+(0.0554P)²+0.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
2.d Idealised tetrahedral OH refined as rotating group:
 O47(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 0.27795(2) 0.31432(2) 0.63826(2) 0.03598(9) Uani 1 1 d . . . . .
P1 P 0.25882(4) 0.47673(3) 0.66319(3) 0.03624(11) Uani 1 1 d . . . . .
P2 P 0.14728(3) 0.23470(3) 0.75025(3) 0.03333(11) Uani 1 1 d . . . . .
N1 N 0.25327(12) 0.28433(11) 0.49526(10) 0.0359(3) Uani 1 1 d . . . . .
N2 N 0.42533(12) 0.23379(11) 0.59908(10) 0.0352(3) Uani 1 1 d . . . . .
N3 N 0.42247(15) 0.09493(13) 0.22439(12) 0.0478(4) Uani 1 1 d . . . . .
N4 N 0.60746(14) 0.04777(13) 0.32943(13) 0.0511(4) Uani 1 1 d . . . . .
N5 N 0.09223(13) 0.41668(11) 0.82298(11) 0.0387(3) Uani 1 1 d . . . . .
N6 N 0.09538(17) 0.36568(14) 1.09309(13) 0.0571(4) Uani 1 1 d . . . . .
C1 C 0.24048(16) 0.55974(14) 0.55287(14) 0.0437(4) Uani 1 1 d . . . . .
C2 C 0.2997(2) 0.53545(17) 0.46209(15) 0.0548(5) Uani 1 1 d . . . . .
H2 H 0.349951 0.481098 0.459885 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2838(2) 0.5924(2) 0.37427(17) 0.0688(7) Uani 1 1 d . . . . .
H3 H 0.324321 0.576204 0.313959 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2087(2) 0.6721(2) 0.37653(19) 0.0688(7) Uani 1 1 d . . . . .
H4 H 0.197139 0.708882 0.317686 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1508(2) 0.6975(2) 0.4657(2) 0.0683(7) Uani 1 1 d . . . . .
H5 H 0.100823 0.752063 0.467086 0.082 Uiso 1 1 calc R U . . .
C6 C 0.16617(19) 0.64211(17) 0.55392(17) 0.0556(5) Uani 1 1 d . . . . .
H6 H 0.126705 0.660085 0.613989 0.067 Uiso 1 1 calc R U . . .
C7 C 0.35847(15) 0.53824(14) 0.72871(14) 0.0415(4) Uani 1 1 d . . . . .
C8 C 0.34995(18) 0.64059(15) 0.74311(16) 0.0508(5) Uani 1 1 d . . . . .
H8 H 0.300435 0.681454 0.709965 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4151(2) 0.68064(17) 0.80650(18) 0.0609(6) Uani 1 1 d . . . . .
H9 H 0.408031 0.748316 0.817027 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4902(2) 0.6214(2) 0.8542(2) 0.0737(7) Uani 1 1 d . . . . .
H10 H 0.533420 0.648969 0.897121 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5017(2) 0.5208(2) 0.8385(2) 0.0756(7) Uani 1 1 d . . . . .
H11 H 0.553736 0.480888 0.869679 0.091 Uiso 1 1 calc R U . . .
C12 C 0.43567(18) 0.47993(17) 0.77647(18) 0.0564(5) Uani 1 1 d . . . . .
H12 H 0.443069 0.412146 0.766513 0.068 Uiso 1 1 calc R U . . .
C13 C 0.11905(15) 0.49419(13) 0.74339(13) 0.0393(4) Uani 1 1 d . . . . .
H13A H 0.119440 0.557929 0.772462 0.047 Uiso 1 1 calc R U . . .
H13B H 0.059029 0.497398 0.701306 0.047 Uiso 1 1 calc R U . . .
C14 C 0.11483(15) 0.42748(13) 0.91971(13) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.17550(18) 0.50782(15) 0.94382(15) 0.0490(4) Uani 1 1 d . . . . .
H15 H 0.202396 0.556779 0.894545 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1956(2) 0.51468(18) 1.04070(17) 0.0583(5) Uani 1 1 d . . . . .
H16 H 0.236842 0.567685 1.056902 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1543(2) 0.44271(19) 1.11289(17) 0.0610(6) Uani 1 1 d . . . . .
H17 H 0.168131 0.448041 1.178043 0.073 Uiso 1 1 calc R U . . .
C18 C 0.07679(18) 0.35880(15) 0.99917(15) 0.0488(4) Uani 1 1 d . . . . .
H18 H 0.035681 0.304526 0.985701 0.059 Uiso 1 1 calc R U . . .
C19 C 0.03831(14) 0.32812(13) 0.79662(13) 0.0384(4) Uani 1 1 d . . . . .
H19A H -0.009523 0.346907 0.745450 0.046 Uiso 1 1 calc R U . . .
H19B H -0.009604 0.298682 0.854612 0.046 Uiso 1 1 calc R U . . .
C20 C 0.19271(14) 0.17419(13) 0.86355(12) 0.0362(3) Uani 1 1 d . . . . .
C21 C 0.28876(17) 0.20917(16) 0.89753(15) 0.0473(4) Uani 1 1 d . . . . .
H21 H 0.328468 0.262656 0.862616 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3254(2) 0.16431(19) 0.98349(17) 0.0593(5) Uani 1 1 d . . . . .
H22 H 0.389122 0.188425 1.006327 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2682(2) 0.08472(19) 1.03493(17) 0.0630(6) Uani 1 1 d . . . . .
H23 H 0.293105 0.055066 1.092517 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1744(2) 0.04895(19) 1.00134(18) 0.0645(6) Uani 1 1 d . . . . .
H24 H 0.136283 -0.005536 1.035912 0.077 Uiso 1 1 calc R U . . .
C25 C 0.13607(18) 0.09325(16) 0.91644(15) 0.0497(5) Uani 1 1 d . . . . .
H25 H 0.071944 0.068720 0.894581 0.060 Uiso 1 1 calc R U . . .
C26 C 0.06803(15) 0.13699(13) 0.70551(13) 0.0370(4) Uani 1 1 d . . . . .
C27 C -0.04689(16) 0.11861(14) 0.73679(15) 0.0433(4) Uani 1 1 d . . . . .
H27 H -0.089002 0.159983 0.780334 0.052 Uiso 1 1 calc R U . . .
C28 C -0.09843(18) 0.03850(17) 0.70289(17) 0.0552(5) Uani 1 1 d . . . . .
H28 H -0.175210 0.026626 0.723420 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0364(2) -0.02321(19) 0.6392(2) 0.0712(7) Uani 1 1 d . . . . .
H29 H -0.071240 -0.076773 0.616645 0.085 Uiso 1 1 calc R U . . .
C30 C 0.0774(2) -0.0059(2) 0.6085(2) 0.0734(7) Uani 1 1 d . . . . .
H30 H 0.119346 -0.048350 0.566004 0.088 Uiso 1 1 calc R U . . .
C31 C 0.12939(18) 0.07399(16) 0.64067(16) 0.0514(5) Uani 1 1 d . . . . .
H31 H 0.205928 0.085808 0.618849 0.062 Uiso 1 1 calc R U . . .
C32 C 0.16709(15) 0.31107(15) 0.44478(15) 0.0451(4) Uani 1 1 d . . . . .
H32 H 0.109141 0.351150 0.474489 0.054 Uiso 1 1 calc R U . . .
C33 C 0.15961(17) 0.28211(17) 0.35032(16) 0.0517(5) Uani 1 1 d . . . . .
H33 H 0.097913 0.302699 0.317841 0.062 Uiso 1 1 calc R U . . .
C34 C 0.24368(17) 0.22298(16) 0.30511(14) 0.0473(4) Uani 1 1 d . . . . .
H34 H 0.240116 0.203115 0.241548 0.057 Uiso 1 1 calc R U . . .
C35 C 0.33534(14) 0.19284(13) 0.35626(12) 0.0364(3) Uani 1 1 d . . . . .
C36 C 0.33699(13) 0.22627(12) 0.45082(12) 0.0323(3) Uani 1 1 d . . . . .
C37 C 0.43059(13) 0.19865(12) 0.50726(12) 0.0321(3) Uani 1 1 d . . . . .
C38 C 0.50982(15) 0.20760(14) 0.65211(14) 0.0423(4) Uani 1 1 d . . . . .
H38 H 0.507308 0.230682 0.715174 0.051 Uiso 1 1 calc R U . . .
C39 C 0.60112(16) 0.14751(16) 0.61722(15) 0.0478(4) Uani 1 1 d . . . . .
H39 H 0.658018 0.130823 0.656685 0.057 Uiso 1 1 calc R U . . .
C40 C 0.60712(16) 0.11294(15) 0.52468(15) 0.0461(4) Uani 1 1 d . . . . .
H40 H 0.668161 0.072905 0.500418 0.055 Uiso 1 1 calc R U . . .
C41 C 0.51988(14) 0.13866(13) 0.46669(13) 0.0367(4) Uani 1 1 d . . . . .
C42 C 0.51870(15) 0.10398(13) 0.36795(13) 0.0384(4) Uani 1 1 d . . . . .
C43 C 0.42748(15) 0.12879(13) 0.31471(12) 0.0378(4) Uani 1 1 d . . . . .
C44 C 0.5093(2) 0.03994(16) 0.18819(15) 0.0548(5) Uani 1 1 d . . . . .
H44 H 0.509249 0.015230 0.126116 0.066 Uiso 1 1 calc R U . . .
C45 C 0.60160(19) 0.01756(17) 0.24015(17) 0.0576(5) Uani 1 1 d . . . . .
H45 H 0.661690 -0.020355 0.210530 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66718(4) 0.21161(4) 0.90708(4) 0.05023(13) Uani 1 1 d . . . . .
O1 O 0.6203(2) 0.1692(2) 1.00112(15) 0.1022(7) Uani 1 1 d . . . . .
O2 O 0.6721(2) 0.13851(15) 0.83653(15) 0.0849(6) Uani 1 1 d . . . . .
O3 O 0.77898(18) 0.2420(2) 0.9126(2) 0.1178(10) Uani 1 1 d . . . . .
O4 O 0.5979(3) 0.29262(19) 0.8777(2) 0.1248(10) Uani 1 1 d . . . . .
O47 O -0.06768(17) 0.25251(14) 1.22174(13) 0.0715(5) Uani 1 1 d . . . . .
H47 H -0.017185 0.282293 1.184547 0.107 Uiso 1 1 calc R U . . .
C46 C -0.1113(3) 0.1784(2) 1.1710(3) 0.0875(9) Uani 1 1 d . . . . .
H46A H -0.145280 0.209108 1.115740 0.131 Uiso 1 1 calc R U . . .
H46B H -0.167710 0.141307 1.215576 0.131 Uiso 1 1 calc R U . . .
H46C H -0.050797 0.133991 1.147077 0.131 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 2.2322(5) . ?
Cu1 P2 2.2470(5) . ?
Cu1 N1 2.0746(14) . ?
Cu1 N2 2.0616(14) . ?
P1 C1 1.8293(19) . ?
P1 C7 1.8228(19) . ?
P1 C13 1.8770(18) . ?
P2 C19 1.8600(17) . ?
P2 C20 1.8232(17) . ?
P2 C26 1.8208(17) . ?
N1 C32 1.333(2) . ?
N1 C36 1.353(2) . ?
N2 C37 1.361(2) . ?
N2 C38 1.336(2) . ?
N3 C43 1.351(2) . ?
N3 C44 1.315(3) . ?
N4 C42 1.350(2) . ?
N4 C45 1.320(3) . ?
N5 C13 1.448(2) . ?
N5 C14 1.395(2) . ?
N5 C19 1.455(2) . ?
N6 C17 1.327(3) . ?
N6 C18 1.334(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.396(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(3) . ?
C7 C12 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.395(3) . ?
C14 C18 1.397(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.392(2) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(3) . ?
C26 C31 1.390(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.403(3) . ?
C35 C36 1.396(2) . ?
C35 C43 1.454(2) . ?
C36 C37 1.457(2) . ?
C37 C41 1.393(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.404(2) . ?
C41 C42 1.456(2) . ?
C42 C43 1.400(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(3) . ?
C45 H45 0.9300 . ?
Cl1 O1 1.405(2) . ?
Cl1 O2 1.4189(18) . ?
Cl1 O3 1.411(2) . ?
Cl1 O4 1.411(2) . ?
O47 H47 0.8200 . ?
O47 C46 1.400(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
P1 Cu1 P2 106.518(18) . . ?
N1 Cu1 P1 112.59(4) . . ?
N1 Cu1 P2 109.87(4) . . ?
N2 Cu1 P1 128.27(4) . . ?
N2 Cu1 P2 115.37(4) . . ?
N2 Cu1 N1 80.73(5) . . ?
C1 P1 Cu1 115.51(6) . . ?
C1 P1 C13 101.54(8) . . ?
C7 P1 Cu1 120.96(6) . . ?
C7 P1 C1 106.17(9) . . ?
C7 P1 C13 102.92(8) . . ?
C13 P1 Cu1 107.29(6) . . ?
C19 P2 Cu1 108.24(6) . . ?
C20 P2 Cu1 118.44(6) . . ?
C20 P2 C19 103.87(8) . . ?
C26 P2 Cu1 116.72(6) . . ?
C26 P2 C19 105.32(8) . . ?
C26 P2 C20 102.84(8) . . ?
C32 N1 Cu1 129.48(12) . . ?
C32 N1 C36 117.60(15) . . ?
C36 N1 Cu1 112.88(10) . . ?
C37 N2 Cu1 112.76(10) . . ?
C38 N2 Cu1 129.65(12) . . ?
C38 N2 C37 117.47(14) . . ?
C44 N3 C43 116.33(18) . . ?
C45 N4 C42 115.88(18) . . ?
C13 N5 C19 116.14(14) . . ?
C14 N5 C13 121.75(14) . . ?
C14 N5 C19 122.09(15) . . ?
C17 N6 C18 118.13(19) . . ?
C2 C1 P1 117.56(16) . . ?
C2 C1 C6 118.56(19) . . ?
C6 C1 P1 123.78(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 122.04(15) . . ?
C12 C7 P1 118.72(15) . . ?
C12 C7 C8 118.72(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
P1 C13 H13A 108.5 . . ?
P1 C13 H13B 108.5 . . ?
N5 C13 P1 114.91(12) . . ?
N5 C13 H13A 108.5 . . ?
N5 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N5 C14 C18 121.97(17) . . ?
C15 C14 N5 122.47(17) . . ?
C15 C14 C18 115.56(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.04(19) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
N6 C17 C16 122.3(2) . . ?
N6 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N6 C18 C14 124.51(19) . . ?
N6 C18 H18 117.7 . . ?
C14 C18 H18 117.7 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
N5 C19 P2 110.65(12) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 P2 118.88(14) . . ?
C25 C20 P2 122.43(14) . . ?
C25 C20 C21 118.68(17) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.07(19) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.42(19) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P2 124.15(14) . . ?
C31 C26 P2 116.71(14) . . ?
C31 C26 C27 119.02(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.98(18) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
N1 C32 H32 118.4 . . ?
N1 C32 C33 123.24(17) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.49(17) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.86(17) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C43 122.65(16) . . ?
C36 C35 C34 118.00(16) . . ?
C36 C35 C43 119.35(15) . . ?
N1 C36 C35 122.79(15) . . ?
N1 C36 C37 116.54(14) . . ?
C35 C36 C37 120.67(15) . . ?
N2 C37 C36 116.97(14) . . ?
N2 C37 C41 123.06(15) . . ?
C41 C37 C36 119.97(14) . . ?
N2 C38 H38 118.6 . . ?
N2 C38 C39 122.88(16) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.75(17) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.10(17) . . ?
C41 C40 H40 120.5 . . ?
C37 C41 C40 117.75(16) . . ?
C37 C41 C42 119.53(15) . . ?
C40 C41 C42 122.72(16) . . ?
N4 C42 C41 118.36(16) . . ?
N4 C42 C43 121.21(16) . . ?
C43 C42 C41 120.43(15) . . ?
N3 C43 C35 118.34(16) . . ?
N3 C43 C42 121.64(16) . . ?
C42 C43 C35 120.02(15) . . ?
N3 C44 H44 119.0 . . ?
N3 C44 C45 121.94(18) . . ?
C45 C44 H44 119.0 . . ?
N4 C45 C44 122.97(18) . . ?
N4 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
O1 Cl1 O2 109.33(14) . . ?
O1 Cl1 O3 108.75(17) . . ?
O1 Cl1 O4 109.41(17) . . ?
O3 Cl1 O2 108.49(14) . . ?
O4 Cl1 O2 109.15(15) . . ?
O4 Cl1 O3 111.67(19) . . ?
C46 O47 H47 109.5 . . ?
O47 C46 H46A 109.5 . . ?
O47 C46 H46B 109.5 . . ?
O47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 C1 C2 -35.83(18) . . . . ?
Cu1 P1 C1 C6 140.43(17) . . . . ?
Cu1 P1 C7 C8 178.38(14) . . . . ?
Cu1 P1 C7 C12 -9.99(19) . . . . ?
Cu1 P1 C13 N5 40.35(14) . . . . ?
Cu1 P2 C19 N5 -47.23(13) . . . . ?
Cu1 P2 C20 C21 25.10(16) . . . . ?
Cu1 P2 C20 C25 -153.80(14) . . . . ?
Cu1 P2 C26 C27 -142.79(14) . . . . ?
Cu1 P2 C26 C31 41.18(17) . . . . ?
Cu1 N1 C32 C33 -177.32(16) . . . . ?
Cu1 N1 C36 C35 176.95(13) . . . . ?
Cu1 N1 C36 C37 -2.50(18) . . . . ?
Cu1 N2 C37 C36 2.67(18) . . . . ?
Cu1 N2 C37 C41 -177.20(13) . . . . ?
Cu1 N2 C38 C39 175.92(15) . . . . ?
P1 C1 C2 C3 176.05(18) . . . . ?
P1 C1 C6 C5 -175.30(18) . . . . ?
P1 C7 C8 C9 169.49(17) . . . . ?
P1 C7 C12 C11 -170.7(2) . . . . ?
P2 C20 C21 C22 -179.86(16) . . . . ?
P2 C20 C25 C24 179.21(18) . . . . ?
P2 C26 C27 C28 -176.16(15) . . . . ?
P2 C26 C31 C30 175.7(2) . . . . ?
N1 C32 C33 C34 0.1(3) . . . . ?
N1 C36 C37 N2 -0.1(2) . . . . ?
N1 C36 C37 C41 179.76(15) . . . . ?
N2 C37 C41 C40 0.8(3) . . . . ?
N2 C37 C41 C42 179.81(16) . . . . ?
N2 C38 C39 C40 0.3(3) . . . . ?
N3 C44 C45 N4 1.5(4) . . . . ?
N4 C42 C43 N3 2.3(3) . . . . ?
N4 C42 C43 C35 -177.46(17) . . . . ?
N5 C14 C15 C16 -179.87(19) . . . . ?
N5 C14 C18 N6 -179.63(19) . . . . ?
C1 P1 C7 C8 44.20(18) . . . . ?
C1 P1 C7 C12 -144.17(17) . . . . ?
C1 P1 C13 N5 161.95(13) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C7 P1 C1 C2 101.21(17) . . . . ?
C7 P1 C1 C6 -82.52(19) . . . . ?
C7 P1 C13 N5 -88.27(14) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C13 P1 C1 C2 -151.52(16) . . . . ?
C13 P1 C1 C6 24.7(2) . . . . ?
C13 P1 C7 C8 -62.07(17) . . . . ?
C13 P1 C7 C12 109.56(17) . . . . ?
C13 N5 C14 C15 -7.2(3) . . . . ?
C13 N5 C14 C18 172.02(17) . . . . ?
C13 N5 C19 P2 88.21(16) . . . . ?
C14 N5 C13 P1 96.15(17) . . . . ?
C14 N5 C19 P2 -93.04(16) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C14 C18 N6 -0.4(3) . . . . ?
C15 C16 C17 N6 0.2(4) . . . . ?
C17 N6 C18 C14 -0.2(3) . . . . ?
C18 N6 C17 C16 0.3(4) . . . . ?
C18 C14 C15 C16 0.9(3) . . . . ?
C19 P2 C20 C21 -94.93(15) . . . . ?
C19 P2 C20 C25 86.18(17) . . . . ?
C19 P2 C26 C27 -22.71(17) . . . . ?
C19 P2 C26 C31 161.26(15) . . . . ?
C19 N5 C13 P1 -85.10(17) . . . . ?
C19 N5 C14 C15 174.12(17) . . . . ?
C19 N5 C14 C18 -6.7(3) . . . . ?
C20 P2 C19 N5 79.49(13) . . . . ?
C20 P2 C26 C27 85.79(16) . . . . ?
C20 P2 C26 C31 -90.23(16) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C25 C20 C21 C22 -0.9(3) . . . . ?
C26 P2 C19 N5 -172.76(12) . . . . ?
C26 P2 C20 C21 155.47(15) . . . . ?
C26 P2 C20 C25 -23.42(17) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C26 C31 C30 -0.5(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 C26 1.0(4) . . . . ?
C31 C26 C27 C28 -0.2(3) . . . . ?
C32 N1 C36 C35 -1.0(3) . . . . ?
C32 N1 C36 C37 179.59(16) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C33 C34 C35 C43 179.01(18) . . . . ?
C34 C35 C36 N1 1.4(3) . . . . ?
C34 C35 C36 C37 -179.21(16) . . . . ?
C34 C35 C43 N3 -1.9(3) . . . . ?
C34 C35 C43 C42 177.82(18) . . . . ?
C35 C36 C37 N2 -179.57(15) . . . . ?
C35 C36 C37 C41 0.3(2) . . . . ?
C36 N1 C32 C33 0.2(3) . . . . ?
C36 C35 C43 N3 178.08(16) . . . . ?
C36 C35 C43 C42 -2.2(3) . . . . ?
C36 C37 C41 C40 -179.06(16) . . . . ?
C36 C37 C41 C42 0.0(2) . . . . ?
C37 N2 C38 C39 0.4(3) . . . . ?
C37 C41 C42 N4 178.57(16) . . . . ?
C37 C41 C42 C43 -1.3(3) . . . . ?
C38 N2 C37 C36 178.97(15) . . . . ?
C38 N2 C37 C41 -0.9(2) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C40 C41 C37 -0.1(3) . . . . ?
C39 C40 C41 C42 -179.13(18) . . . . ?
C40 C41 C42 N4 -2.5(3) . . . . ?
C40 C41 C42 C43 177.61(18) . . . . ?
C41 C42 C43 N3 -177.82(17) . . . . ?
C41 C42 C43 C35 2.5(3) . . . . ?
C42 N4 C45 C44 -1.1(3) . . . . ?
C43 N3 C44 C45 0.1(3) . . . . ?
C43 C35 C36 N1 -178.63(15) . . . . ?
C43 C35 C36 C37 0.8(2) . . . . ?
C44 N3 C43 C35 177.85(17) . . . . ?
C44 N3 C43 C42 -1.9(3) . . . . ?
C45 N4 C42 C41 179.40(18) . . . . ?
C45 N4 C42 C43 -0.7(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 2.661
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_m9_0m
_database_code_depnum_ccdc_archive 'CCDC 2381235'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C45 H36 Cu N6 P2, 2(C H4 O), 1[CH4O]'
_chemical_formula_sum            'C48 H48 Cu I N6 O3 P2'
_chemical_formula_weight         1009.30
_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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0654(7)
_cell_length_b                   16.2881(10)
_cell_length_c                   21.3823(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.090(2)
_cell_angle_gamma                90
_cell_volume                     4493.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                9016
_reflns_number_total             10736
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.055
_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)+(0.0287P)²+4.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10), C35(H35), C41(H41), C22(H22), C31(H31), C29(H29),
 C39(H39), C26(H26), C36(H36), C38(H38), C48(H48), C33(H33), C32(H32), C47(H47),
  C23(H23), C42(H42), C20(H20), C45(H45), C24(H24), C37(H37), C12(H12),
 C16(H16), C25(H25), C01G(H01G), C18(H18), C43(H43), C44(H44), C14(H14),
 C19(H19), C13(H13)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1)
;
_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
I1 I 1.07067(2) 0.96557(2) 0.66642(2) 0.04137(6) Uani 1 1 d . . . . .
Cu1 Cu 0.75552(2) 0.68995(2) 0.66360(2) 0.02623(7) Uani 1 1 d . . . . .
P03 P 0.70686(4) 0.81788(4) 0.63356(3) 0.02574(11) Uani 1 1 d . . . . .
P04 P 0.87210(4) 0.70413(3) 0.75130(3) 0.02628(11) Uani 1 1 d . . . . .
N4 N 0.64934(13) 0.59654(11) 0.64791(8) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.80710(15) 0.63387(12) 0.58746(9) 0.0319(4) Uani 1 1 d . . . . .
N5 N 0.80040(14) 0.86772(11) 0.75256(9) 0.0287(4) Uani 1 1 d . . . . .
N1 N 0.55451(17) 0.36889(12) 0.50622(10) 0.0361(4) Uani 1 1 d . . . . .
N6 N 0.66644(19) 0.85652(14) 0.89112(10) 0.0428(5) Uani 1 1 d . . . . .
C7 C 0.66181(16) 0.54907(13) 0.59763(10) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.71544(19) 0.41278(14) 0.43963(11) 0.0445(5) Uani 1 1 d . . . . .
C8 C 0.59697(16) 0.48271(13) 0.57756(10) 0.0265(4) Uani 1 1 d . . . . .
C27 C 0.78455(17) 0.89334(14) 0.68668(10) 0.0293(4) Uani 1 1 d . . . . .
H27A H 0.851416 0.900512 0.673132 0.035 Uiso 1 1 calc R U . . .
H27B H 0.749354 0.945959 0.682933 0.035 Uiso 1 1 calc R U . . .
C6 C 0.74658(17) 0.56975(14) 0.56444(10) 0.0286(4) Uani 1 1 d . . . . .
C30 C 0.72782(17) 0.88298(13) 0.79194(10) 0.0280(4) Uani 1 1 d . . . . .
C9 C 0.51556(17) 0.46540(14) 0.61096(11) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.470707 0.421860 0.598942 0.036 Uiso 1 1 calc R U . . .
C34 C 0.85006(17) 0.65989(13) 0.82599(10) 0.0282(4) Uani 1 1 d . . . . .
C11 C 0.57076(17) 0.57842(15) 0.67842(10) 0.0299(4) Uani 1 1 d . . . . .
H11 H 0.560847 0.610892 0.712737 0.036 Uiso 1 1 calc R U . . .
C3 C 0.61597(18) 0.43443(14) 0.52332(10) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.50317(18) 0.51376(15) 0.66166(11) 0.0327(5) Uani 1 1 d . . . . .
H10 H 0.449797 0.503248 0.684620 0.039 Uiso 1 1 calc R U . . .
C15 C 0.73348(18) 0.84216(16) 0.55438(11) 0.0331(5) Uani 1 1 d . . . . .
C21 C 0.57431(16) 0.85393(14) 0.63191(10) 0.0290(4) Uani 1 1 d . . . . .
C28 C 0.89017(17) 0.81595(14) 0.77175(11) 0.0305(5) Uani 1 1 d . . . . .
H28A H 0.910230 0.820732 0.817253 0.037 Uiso 1 1 calc R U . . .
H28B H 0.947081 0.836777 0.752207 0.037 Uiso 1 1 calc R U . . .
C35 C 0.75565(18) 0.62221(14) 0.82873(11) 0.0312(5) Uani 1 1 d . . . . .
H35 H 0.709042 0.614005 0.791640 0.037 Uiso 1 1 calc R U . . .
C41 C 1.05710(19) 0.61010(16) 0.77461(12) 0.0364(5) Uani 1 1 d . . . . .
H41 H 1.029385 0.583281 0.806497 0.044 Uiso 1 1 calc R U . . .
C40 C 1.00329(17) 0.67484(15) 0.74210(11) 0.0316(5) Uani 1 1 d . . . . .
C22 C 0.53687(19) 0.92389(16) 0.59860(11) 0.0363(5) Uani 1 1 d . . . . .
H22 H 0.579584 0.952952 0.575568 0.044 Uiso 1 1 calc R U . . .
C31 C 0.64895(19) 0.94111(15) 0.77748(12) 0.0349(5) Uani 1 1 d . . . . .
H31 H 0.641758 0.969652 0.739371 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7313(2) 0.84227(15) 0.85031(11) 0.0343(5) Uani 1 1 d . . . . .
H29 H 0.782438 0.802753 0.861048 0.041 Uiso 1 1 calc R U . . .
C39 C 0.9200(2) 0.67013(15) 0.88203(11) 0.0364(5) Uani 1 1 d . . . . .
H39 H 0.983732 0.695123 0.881025 0.044 Uiso 1 1 calc R U . . .
C4 C 0.69705(19) 0.45596(14) 0.49096(11) 0.0321(5) Uani 1 1 d . . . . .
C26 C 0.5094(2) 0.81178(17) 0.66654(12) 0.0383(5) Uani 1 1 d . . . . .
H26 H 0.533313 0.765027 0.689203 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7300(2) 0.59660(16) 0.88624(12) 0.0390(5) Uani 1 1 d . . . . .
H36 H 0.665839 0.572568 0.887779 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8947(2) 0.64320(17) 0.93893(12) 0.0428(6) Uani 1 1 d . . . . .
H38 H 0.941993 0.649622 0.975947 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7634(2) 0.52481(15) 0.51138(12) 0.0354(5) Uani 1 1 d . . . . .
C48 C 0.5757(2) 0.32717(17) 0.45712(13) 0.0437(6) Uani 1 1 d . . . . .
H48 H 0.535874 0.281138 0.444026 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5928(2) 0.91297(18) 0.87570(13) 0.0466(6) Uani 1 1 d . . . . .
H33 H 0.546980 0.923642 0.903854 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5821(2) 0.95597(17) 0.81969(13) 0.0423(6) Uani 1 1 d . . . . .
H32 H 0.529895 0.994931 0.810453 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6546(2) 0.34890(17) 0.42411(13) 0.0468(6) Uani 1 1 d . . . . .
H47 H 0.665247 0.317140 0.389568 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4362(2) 0.9506(2) 0.59947(14) 0.0493(7) Uani 1 1 d . . . . .
H23 H 0.411641 0.997468 0.577103 0.059 Uiso 1 1 calc R U . . .
C42 C 1.1519(2) 0.58538(19) 0.75968(13) 0.0473(7) Uani 1 1 d . . . . .
H42 H 1.187578 0.542288 0.781848 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8047(2) 0.90000(18) 0.54148(14) 0.0463(6) Uani 1 1 d . . . . .
H20 H 0.841163 0.930832 0.574260 0.056 Uiso 1 1 calc R U . . .
C45 C 1.0468(2) 0.7144(2) 0.69477(14) 0.0482(7) Uani 1 1 d . . . . .
H45 H 1.011997 0.758189 0.673073 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3729(2) 0.9076(2) 0.63357(15) 0.0561(9) Uani 1 1 d . . . . .
H24 H 0.305132 0.925066 0.633708 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8005(2) 0.60707(17) 0.94143(12) 0.0441(6) Uani 1 1 d . . . . .
H37 H 0.784025 0.589632 0.980031 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8853(2) 0.65371(19) 0.55729(15) 0.0482(7) Uani 1 1 d . . . . .
H12 H 0.926790 0.698145 0.572175 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6831(2) 0.7933(2) 0.50438(12) 0.0495(7) Uani 1 1 d . . . . .
H16 H 0.636839 0.752746 0.512552 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4095(2) 0.8391(2) 0.66738(15) 0.0534(8) Uani 1 1 d . . . . .
H25 H 0.366774 0.810930 0.690965 0.064 Uiso 1 1 calc R U . . .
C01G C 0.7022(2) 0.8056(3) 0.44278(13) 0.0626(10) Uani 1 1 d . . . . .
H01G H 0.669024 0.773049 0.409944 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7707(2) 0.8662(3) 0.43045(14) 0.0632(10) Uani 1 1 d . . . . .
H18 H 0.781892 0.875673 0.389170 0.076 Uiso 1 1 calc R U . . .
C43 C 1.1935(2) 0.6240(2) 0.71239(17) 0.0637(9) Uani 1 1 d . . . . .
H43 H 1.256696 0.606586 0.702264 0.076 Uiso 1 1 calc R U . . .
C44 C 1.1411(2) 0.6893(3) 0.67965(17) 0.0668(10) Uani 1 1 d . . . . .
H44 H 1.169248 0.715915 0.647835 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8472(3) 0.5469(2) 0.48149(16) 0.0586(9) Uani 1 1 d . . . . .
H14 H 0.861299 0.518070 0.446291 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8220(3) 0.9123(2) 0.47936(17) 0.0626(9) Uani 1 1 d . . . . .
H19 H 0.868985 0.952164 0.471015 0.075 Uiso 1 1 calc R U . . .
C13 C 0.9079(3) 0.6118(2) 0.50505(18) 0.0690(11) Uani 1 1 d . . . . .
H13 H 0.964066 0.627483 0.485988 0.083 Uiso 1 1 calc R U . . .
O3 O 0.4472(3) 0.66911(16) 0.77702(13) 0.0836(9) Uani 1 1 d . . . . .
H3 H 0.439232 0.622660 0.790230 0.125 Uiso 1 1 calc R U . . .
C17 C 0.4783(4) 0.7200(3) 0.8266(2) 0.0845(12) Uani 1 1 d . . . . .
H17A H 0.485435 0.774734 0.811203 0.127 Uiso 1 1 calc R U . . .
H17B H 0.543845 0.701638 0.848981 0.127 Uiso 1 1 calc R U . . .
H17C H 0.427779 0.719588 0.854632 0.127 Uiso 1 1 calc R U . . .
O1 O 1.1147(3) 0.7254(2) 0.50420(15) 0.0986(10) Uani 1 1 d . . . . .
H1 H 1.131751 0.717081 0.469466 0.148 Uiso 1 1 calc R U . . .
C1 C 1.0866(5) 0.8026(3) 0.5080(3) 0.110(2) Uani 1 1 d . . . . .
H1A H 1.027503 0.813449 0.476307 0.165 Uiso 1 1 calc R U . . .
H1B H 1.142810 0.837749 0.501309 0.165 Uiso 1 1 calc R U . . .
H1C H 1.068954 0.812861 0.549226 0.165 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 P03 2.2427(6) . ?
Cu1 P04 2.2332(6) . ?
Cu1 N4 2.0505(18) . ?
Cu1 N3 2.0704(19) . ?
P03 C27 1.862(2) . ?
P03 C15 1.825(2) . ?
P03 C21 1.824(2) . ?
P04 C34 1.816(2) . ?
P04 C28 1.879(2) . ?
P04 C40 1.820(2) . ?
N4 C7 1.355(3) . ?
N4 C11 1.334(3) . ?
N3 C6 1.355(3) . ?
N3 C12 1.331(3) . ?
N5 C27 1.452(3) . ?
N5 C30 1.386(3) . ?
N5 C28 1.450(3) . ?
N1 C3 1.351(3) . ?
N1 C48 1.316(3) . ?
N6 C29 1.329(3) . ?
N6 C33 1.334(4) . ?
C7 C8 1.398(3) . ?
C7 C6 1.446(3) . ?
N2 C4 1.356(3) . ?
N2 C47 1.319(4) . ?
C8 C9 1.400(3) . ?
C8 C3 1.455(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C6 C5 1.396(3) . ?
C30 C31 1.398(3) . ?
C30 C29 1.408(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(3) . ?
C34 C35 1.387(3) . ?
C34 C39 1.397(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(3) . ?
C3 C4 1.398(3) . ?
C10 H10 0.9300 . ?
C15 C20 1.382(4) . ?
C15 C16 1.410(4) . ?
C21 C22 1.391(3) . ?
C21 C26 1.392(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C36 1.389(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.391(3) . ?
C41 C42 1.387(4) . ?
C40 C45 1.394(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(4) . ?
C29 H29 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.382(4) . ?
C4 C5 1.443(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.381(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.372(4) . ?
C5 C14 1.398(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.375(4) . ?
C32 H32 0.9300 . ?
C47 H47 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.378(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.397(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C37 H37 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C01G 1.393(4) . ?
C25 H25 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.369(4) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
O3 H3 0.8200 . ?
O3 C17 1.356(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O1 H1 0.8200 . ?
O1 C1 1.315(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
P04 Cu1 P03 105.62(2) . . ?
N4 Cu1 P03 119.25(5) . . ?
N4 Cu1 P04 124.62(5) . . ?
N4 Cu1 N3 80.78(7) . . ?
N3 Cu1 P03 107.31(6) . . ?
N3 Cu1 P04 116.25(6) . . ?
C27 P03 Cu1 109.63(7) . . ?
C15 P03 Cu1 112.34(8) . . ?
C15 P03 C27 104.92(11) . . ?
C21 P03 Cu1 122.01(8) . . ?
C21 P03 C27 102.93(10) . . ?
C21 P03 C15 103.41(10) . . ?
C34 P04 Cu1 121.03(8) . . ?
C34 P04 C28 102.21(10) . . ?
C34 P04 C40 105.90(10) . . ?
C28 P04 Cu1 109.85(7) . . ?
C40 P04 Cu1 114.29(8) . . ?
C40 P04 C28 101.16(11) . . ?
C7 N4 Cu1 112.97(14) . . ?
C11 N4 Cu1 129.60(15) . . ?
C11 N4 C7 117.40(19) . . ?
C6 N3 Cu1 112.46(14) . . ?
C12 N3 Cu1 130.09(18) . . ?
C12 N3 C6 117.4(2) . . ?
C30 N5 C27 122.08(18) . . ?
C30 N5 C28 122.18(18) . . ?
C28 N5 C27 115.25(18) . . ?
C48 N1 C3 115.7(2) . . ?
C29 N6 C33 117.9(2) . . ?
N4 C7 C8 122.80(19) . . ?
N4 C7 C6 116.99(19) . . ?
C8 C7 C6 120.21(19) . . ?
C47 N2 C4 115.8(2) . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C3 119.4(2) . . ?
C9 C8 C3 122.5(2) . . ?
P03 C27 H27A 109.1 . . ?
P03 C27 H27B 109.1 . . ?
N5 C27 P03 112.49(15) . . ?
N5 C27 H27A 109.1 . . ?
N5 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N3 C6 C7 116.71(19) . . ?
N3 C6 C5 122.8(2) . . ?
C5 C6 C7 120.5(2) . . ?
N5 C30 C31 122.6(2) . . ?
N5 C30 C29 121.6(2) . . ?
C31 C30 C29 115.8(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C35 C34 P04 118.57(17) . . ?
C35 C34 C39 118.8(2) . . ?
C39 C34 P04 122.25(18) . . ?
N4 C11 H11 118.3 . . ?
N4 C11 C10 123.4(2) . . ?
C10 C11 H11 118.3 . . ?
N1 C3 C8 118.3(2) . . ?
N1 C3 C4 121.9(2) . . ?
C4 C3 C8 119.8(2) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C20 C15 P03 124.5(2) . . ?
C20 C15 C16 118.8(2) . . ?
C16 C15 P03 116.5(2) . . ?
C22 C21 P03 121.98(18) . . ?
C22 C21 C26 118.8(2) . . ?
C26 C21 P03 119.20(19) . . ?
P04 C28 H28A 108.4 . . ?
P04 C28 H28B 108.4 . . ?
N5 C28 P04 115.56(15) . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.3(2) . . ?
C41 C40 P04 123.72(18) . . ?
C41 C40 C45 118.7(2) . . ?
C45 C40 P04 117.17(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
N6 C29 C30 124.4(2) . . ?
N6 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.1(2) . . ?
C38 C39 H39 119.9 . . ?
N2 C4 C3 121.0(2) . . ?
N2 C4 C5 118.2(2) . . ?
C3 C4 C5 120.8(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C14 118.1(2) . . ?
C14 C5 C4 122.5(2) . . ?
N1 C48 H48 118.6 . . ?
N1 C48 C47 122.8(3) . . ?
C47 C48 H48 118.6 . . ?
N6 C33 H33 118.8 . . ?
N6 C33 C32 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
N2 C47 C48 122.7(2) . . ?
N2 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
N3 C12 H12 118.3 . . ?
N3 C12 C13 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C15 C16 H16 119.9 . . ?
C01G C16 C15 120.3(3) . . ?
C01G C16 H16 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C16 C01G H01G 120.0 . . ?
C18 C01G C16 120.0(3) . . ?
C18 C01G H01G 120.0 . . ?
C01G C18 H18 120.1 . . ?
C19 C18 C01G 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C5 C14 H14 120.7 . . ?
C13 C14 C5 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C17 O3 H3 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 P03 C27 N5 -40.28(17) . . . . ?
Cu1 P03 C15 C20 -113.7(2) . . . . ?
Cu1 P03 C15 C16 61.1(2) . . . . ?
Cu1 P03 C21 C22 -163.01(16) . . . . ?
Cu1 P03 C21 C26 19.0(2) . . . . ?
Cu1 P04 C34 C35 -4.8(2) . . . . ?
Cu1 P04 C34 C39 -177.81(17) . . . . ?
Cu1 P04 C28 N5 29.59(19) . . . . ?
Cu1 P04 C40 C41 -116.4(2) . . . . ?
Cu1 P04 C40 C45 56.5(2) . . . . ?
Cu1 N4 C7 C8 -178.84(16) . . . . ?
Cu1 N4 C7 C6 1.1(2) . . . . ?
Cu1 N4 C11 C10 178.57(17) . . . . ?
Cu1 N3 C6 C7 -2.9(2) . . . . ?
Cu1 N3 C6 C5 177.07(19) . . . . ?
Cu1 N3 C12 C13 -177.3(3) . . . . ?
P03 C15 C20 C19 177.9(2) . . . . ?
P03 C15 C16 C01G -177.5(2) . . . . ?
P03 C21 C22 C23 -178.58(19) . . . . ?
P03 C21 C26 C25 178.32(19) . . . . ?
P04 C34 C35 C36 -171.93(19) . . . . ?
P04 C34 C39 C38 172.8(2) . . . . ?
P04 C40 C45 C44 -172.5(3) . . . . ?
N4 C7 C8 C9 0.4(3) . . . . ?
N4 C7 C8 C3 -179.63(19) . . . . ?
N4 C7 C6 N3 1.2(3) . . . . ?
N4 C7 C6 C5 -178.8(2) . . . . ?
N4 C11 C10 C9 -0.5(4) . . . . ?
N3 C6 C5 C4 178.3(2) . . . . ?
N3 C6 C5 C14 0.7(4) . . . . ?
N3 C12 C13 C14 1.0(6) . . . . ?
N5 C30 C31 C32 -177.2(2) . . . . ?
N5 C30 C29 N6 177.3(2) . . . . ?
N1 C3 C4 N2 1.8(4) . . . . ?
N1 C3 C4 C5 -178.1(2) . . . . ?
N1 C48 C47 N2 0.6(5) . . . . ?
N6 C33 C32 C31 0.0(4) . . . . ?
C7 N4 C11 C10 0.7(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C3 N1 177.71(19) . . . . ?
C7 C8 C3 C4 -1.5(3) . . . . ?
C7 C6 C5 C4 -1.7(3) . . . . ?
C7 C6 C5 C14 -179.3(3) . . . . ?
N2 C4 C5 C6 -179.4(2) . . . . ?
N2 C4 C5 C14 -1.9(4) . . . . ?
C8 C7 C6 N3 -178.79(19) . . . . ?
C8 C7 C6 C5 1.2(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C8 C3 C4 N2 -179.0(2) . . . . ?
C8 C3 C4 C5 1.1(3) . . . . ?
C27 P03 C15 C20 5.4(2) . . . . ?
C27 P03 C15 C16 -179.8(2) . . . . ?
C27 P03 C21 C22 73.6(2) . . . . ?
C27 P03 C21 C26 -104.38(19) . . . . ?
C27 N5 C30 C31 -17.2(3) . . . . ?
C27 N5 C30 C29 164.9(2) . . . . ?
C27 N5 C28 P04 -81.2(2) . . . . ?
C6 N3 C12 C13 -1.0(5) . . . . ?
C6 C7 C8 C9 -179.6(2) . . . . ?
C6 C7 C8 C3 0.4(3) . . . . ?
C6 C5 C14 C13 -0.7(5) . . . . ?
C30 N5 C27 P03 -84.6(2) . . . . ?
C30 N5 C28 P04 90.9(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C9 C8 C3 N1 -2.3(3) . . . . ?
C9 C8 C3 C4 178.5(2) . . . . ?
C34 P04 C28 N5 -100.11(18) . . . . ?
C34 P04 C40 C41 19.4(2) . . . . ?
C34 P04 C40 C45 -167.7(2) . . . . ?
C34 C35 C36 C37 -1.5(4) . . . . ?
C34 C39 C38 C37 -0.8(4) . . . . ?
C11 N4 C7 C8 -0.6(3) . . . . ?
C11 N4 C7 C6 179.37(19) . . . . ?
C3 N1 C48 C47 -0.8(4) . . . . ?
C3 C8 C9 C10 179.8(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 C14 178.1(3) . . . . ?
C15 P03 C27 N5 -161.13(16) . . . . ?
C15 P03 C21 C22 -35.4(2) . . . . ?
C15 P03 C21 C26 146.58(19) . . . . ?
C15 C20 C19 C18 -1.4(5) . . . . ?
C15 C16 C01G C18 -0.3(5) . . . . ?
C21 P03 C27 N5 90.96(17) . . . . ?
C21 P03 C15 C20 112.9(2) . . . . ?
C21 P03 C15 C16 -72.3(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C21 C26 C25 C24 0.6(4) . . . . ?
C28 P04 C34 C35 117.60(19) . . . . ?
C28 P04 C34 C39 -55.4(2) . . . . ?
C28 P04 C40 C41 125.7(2) . . . . ?
C28 P04 C40 C45 -61.4(2) . . . . ?
C28 N5 C27 P03 87.5(2) . . . . ?
C28 N5 C30 C31 171.2(2) . . . . ?
C28 N5 C30 C29 -6.7(3) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C41 C40 C45 C44 0.8(5) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C40 P04 C34 C35 -136.88(18) . . . . ?
C40 P04 C34 C39 50.1(2) . . . . ?
C40 P04 C28 N5 150.71(17) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C40 C45 C44 C43 -0.4(6) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C31 C30 C29 N6 -0.7(3) . . . . ?
C29 N6 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C39 C34 C35 C36 1.3(3) . . . . ?
C39 C38 C37 C36 0.6(4) . . . . ?
C4 N2 C47 C48 0.9(4) . . . . ?
C4 C5 C14 C13 -178.2(3) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C5 C14 C13 C12 -0.1(6) . . . . ?
C48 N1 C3 C8 -179.6(2) . . . . ?
C48 N1 C3 C4 -0.3(3) . . . . ?
C33 N6 C29 C30 0.2(4) . . . . ?
C47 N2 C4 C3 -2.0(4) . . . . ?
C47 N2 C4 C5 178.0(2) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C42 C41 C40 P04 172.4(2) . . . . ?
C42 C41 C40 C45 -0.4(4) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C20 C15 C16 C01G -2.4(4) . . . . ?
C12 N3 C6 C7 -179.8(2) . . . . ?
C12 N3 C6 C5 0.1(4) . . . . ?
C16 C15 C20 C19 3.2(4) . . . . ?
C16 C01G C18 C19 2.1(5) . . . . ?
C01G C18 C19 C20 -1.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 80 electrons were 
found in a volume of 316Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.065[CH4O] per Asymmetric Unit 
which account for 72 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.244 0.869 0.820 79.0 20.3 '1 CH4O'
2 0.256 0.369 0.680 79.0 20.5 '1 CH4O'
3 0.744 0.631 0.320 79.0 20.4 '1 CH4O'
4 0.756 0.131 0.180 79.0 20.6 '1 CH4O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
