# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4329
_database_code_depnum_ccdc_archive 'CCDC 2103602'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H44 Cu N4 P2, C F3 O3 S'
_chemical_formula_sum            'C56 H44 Cu F3 N4 O3 P2 S'
_chemical_formula_weight         1035.49
_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      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                   15.7280(4)
_cell_length_b                   13.5055(2)
_cell_length_c                   24.0316(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.218(3)
_cell_angle_gamma                90
_cell_volume                     4848.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    104.9
_cell_measurement_theta_max      29.3627
_cell_measurement_theta_min      2.9971
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.428
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      104.9
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   29.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711 -114.0000    8.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   39.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836  -37.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   68.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836 -114.0000   80.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   90.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836    0.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  5 omega   15.00   41.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836   37.0000  120.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0272709000
_diffrn_orient_matrix_UB_12      -0.0085033000
_diffrn_orient_matrix_UB_13      -0.0180961000
_diffrn_orient_matrix_UB_21      -0.0350814000
_diffrn_orient_matrix_UB_22      0.0167498000
_diffrn_orient_matrix_UB_23      -0.0247069000
_diffrn_orient_matrix_UB_31      0.0167356000
_diffrn_orient_matrix_UB_32      0.0490344000
_diffrn_orient_matrix_UB_33      0.0053032000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\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                9248
_reflns_number_total             11435
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.021
_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)+(0.0344P)²+4.1631P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          
;
 ?
;
_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:
 C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C8(H8), C12(H12), C9(H9), C48(H48), C2(H2), C11(H11),
 C40(H40), C42(H42), C20(H20), C41(H41), C22(H22), C43(H43), C14(H14), C51(H51),
  C53(H53), C15(H15), C44(H44), C24(H24), C36(H36), C52(H52), C18(H18),
 C47(H47), C16(H16), C21(H21), C55(H55), C33(H33), C26(H26), C45(H45), C46(H46),
  C23(H23), C30(H30), C17(H17), C27(H27), C28(H28), C54(H54), C29(H29),
 C34(H34), C35(H35)
;
_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 0.68067(2) 0.76600(2) 0.46762(2) 0.01511(7) Uani 1 1 d . . . . .
P1 P 0.79352(4) 0.81860(4) 0.43762(2) 0.01605(11) Uani 1 1 d . . . . .
P2 P 0.72678(4) 0.61948(4) 0.51146(2) 0.01602(11) Uani 1 1 d . . . . .
S1 S 0.41432(4) 0.66703(4) 0.18387(2) 0.02247(12) Uani 1 1 d . . . . .
O2 O 0.39626(12) 0.68767(12) 0.12221(7) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.63107(11) 0.84209(12) 0.52389(7) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.33683(12) 0.64804(16) 0.20167(8) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.54571(11) 0.76360(12) 0.41956(7) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.88170(12) 0.64280(12) 0.48270(8) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.93680(13) 0.60634(13) 0.40565(8) 0.0227(4) Uani 1 1 d . . . . .
F1 F 0.49366(16) 0.51911(16) 0.24962(8) 0.0776(7) Uani 1 1 d . . . . .
O3 O 0.47990(14) 0.72874(16) 0.22288(9) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.67463(14) 0.87066(15) 0.57850(9) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.7368 0.8664 0.5917 0.023 Uiso 1 1 calc R . . . .
C6 C 0.49415(13) 0.81080(13) 0.44773(8) 0.0138(4) Uani 1 1 d . . . . .
C31 C 0.68856(14) 0.51560(15) 0.46169(9) 0.0182(4) Uani 1 1 d . . . . .
C32 C 0.68182(14) 0.53089(15) 0.40277(9) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.6941 0.5931 0.3906 0.024 Uiso 1 1 calc R . . . .
C5 C 0.54023(13) 0.85144(13) 0.50488(9) 0.0142(4) Uani 1 1 d . . . . .
C25 C 0.70630(16) 0.58176(15) 0.57900(10) 0.0219(5) Uani 1 1 d . . . . .
C39 C 0.90366(13) 0.57272(15) 0.44741(9) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.35391(14) 0.87438(14) 0.45723(9) 0.0172(4) Uani 1 1 d . . . . .
H8 H 0.2932 0.8872 0.4404 0.021 Uiso 1 1 calc R . . . .
C7 C 0.39989(13) 0.81654(14) 0.42521(9) 0.0149(4) Uani 1 1 d . . . . .
C49 C 0.78603(14) 0.80548(14) 0.36071(9) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.50295(14) 0.72054(15) 0.36871(9) 0.0181(4) Uani 1 1 d . . . . .
H12 H 0.5370 0.6893 0.3485 0.022 Uiso 1 1 calc R . . . .
C3 C 0.53889(14) 0.91838(14) 0.59824(9) 0.0168(4) Uani 1 1 d . . . . .
C37 C 0.85054(14) 0.61406(15) 0.53140(9) 0.0185(4) Uani 1 1 d . . . . .
H37A H 0.8767 0.6578 0.5643 0.022 Uiso 1 1 calc R . . . .
H37B H 0.8705 0.5472 0.5435 0.022 Uiso 1 1 calc R . . . .
C9 C 0.39727(14) 0.91048(14) 0.51132(9) 0.0168(4) Uani 1 1 d . . . . .
H9 H 0.3655 0.9469 0.5310 0.020 Uiso 1 1 calc R . . . .
C48 C 0.70492(15) 0.77788(15) 0.32051(10) 0.0229(5) Uani 1 1 d . . . . .
H48 H 0.6563 0.7644 0.3335 0.027 Uiso 1 1 calc R . . . .
C50 C 0.82991(14) 0.94712(15) 0.45492(9) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.49136(14) 0.89368(14) 0.53892(9) 0.0151(4) Uani 1 1 d . . . . .
C10 C 0.35634(14) 0.76612(14) 0.37163(9) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.63089(15) 0.90664(15) 0.61661(9) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.6639 0.9230 0.6549 0.024 Uiso 1 1 calc R . . . .
C19 C 0.49271(15) 0.94989(15) 0.64031(9) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.41033(14) 0.71949(15) 0.34405(9) 0.0189(4) Uani 1 1 d . . . . .
H11 H 0.3845 0.6871 0.3086 0.023 Uiso 1 1 calc R . . . .
C13 C 0.25751(14) 0.75786(14) 0.34558(9) 0.0184(4) Uani 1 1 d . . . . .
C40 C 0.89218(14) 0.47101(15) 0.45517(10) 0.0219(5) Uani 1 1 d . . . . .
H40 H 0.8701 0.4487 0.4846 0.026 Uiso 1 1 calc R . . . .
C42 C 0.94662(15) 0.43841(17) 0.37431(10) 0.0254(5) Uani 1 1 d . . . . .
H42 H 0.9610 0.3947 0.3487 0.031 Uiso 1 1 calc R . . . .
C20 C 0.52654(16) 1.02689(16) 0.67985(9) 0.0249(5) Uani 1 1 d . . . . .
H20 H 0.5779 1.0603 0.6791 0.030 Uiso 1 1 calc R . . . .
C41 C 0.91431(15) 0.40515(16) 0.41830(10) 0.0245(5) Uani 1 1 d . . . . .
H41 H 0.9075 0.3376 0.4230 0.029 Uiso 1 1 calc R . . . .
C22 C 0.40911(17) 1.00379(18) 0.72263(10) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.3808 1.0224 0.7497 0.036 Uiso 1 1 calc R . . . .
C43 C 0.95654(16) 0.53899(17) 0.37013(10) 0.0251(5) Uani 1 1 d . . . . .
H43 H 0.9784 0.5622 0.3408 0.030 Uiso 1 1 calc R . . . .
C14 C 0.20248(15) 0.73633(15) 0.37970(10) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.2271 0.7333 0.4202 0.027 Uiso 1 1 calc R . . . .
C51 C 0.85496(17) 0.97789(16) 0.51301(10) 0.0267(5) Uani 1 1 d . . . . .
H51 H 0.8579 0.9320 0.5424 0.032 Uiso 1 1 calc R . . . .
C53 C 0.87059(17) 1.14570(16) 0.48468(11) 0.0294(5) Uani 1 1 d . . . . .
H53 H 0.8833 1.2119 0.4945 0.035 Uiso 1 1 calc R . . . .
C15 C 0.11147(15) 0.71936(16) 0.35402(11) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.0754 0.7056 0.3772 0.033 Uiso 1 1 calc R . . . .
C44 C 0.85822(15) 0.82555(17) 0.34004(10) 0.0264(5) Uani 1 1 d . . . . .
H44 H 0.9135 0.8427 0.3663 0.032 Uiso 1 1 calc R . . . .
C24 C 0.41670(16) 0.89994(16) 0.64376(10) 0.0238(5) Uani 1 1 d . . . . .
H24 H 0.3931 0.8483 0.6179 0.029 Uiso 1 1 calc R . . . .
C36 C 0.66745(18) 0.42289(16) 0.47873(10) 0.0298(5) Uani 1 1 d . . . . .
H36 H 0.6711 0.4114 0.5176 0.036 Uiso 1 1 calc R . . . .
C52 C 0.87569(17) 1.07669(16) 0.52766(10) 0.0287(5) Uani 1 1 d . . . . .
H52 H 0.8931 1.0961 0.5667 0.034 Uiso 1 1 calc R . . . .
C18 C 0.21900(15) 0.76282(16) 0.28456(10) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.2545 0.7778 0.2612 0.029 Uiso 1 1 calc R . . . .
C47 C 0.69530(17) 0.77011(17) 0.26101(10) 0.0288(5) Uani 1 1 d . . . . .
H47 H 0.6410 0.7503 0.2346 0.035 Uiso 1 1 calc R . . . .
C16 C 0.07460(16) 0.72312(17) 0.29341(12) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.0139 0.7106 0.2760 0.037 Uiso 1 1 calc R . . . .
C21 C 0.48414(19) 1.05393(18) 0.72026(10) 0.0326(6) Uani 1 1 d . . . . .
H21 H 0.5065 1.1062 0.7459 0.039 Uiso 1 1 calc R . . . .
C55 C 0.82621(19) 1.01731(17) 0.41203(11) 0.0343(6) Uani 1 1 d . . . . .
H55 H 0.8101 0.9982 0.3729 0.041 Uiso 1 1 calc R . . . .
C33 C 0.65724(17) 0.45485(17) 0.36257(10) 0.0276(5) Uani 1 1 d . . . . .
H33 H 0.6547 0.4655 0.3238 0.033 Uiso 1 1 calc R . . . .
C26 C 0.77331(19) 0.54630(19) 0.62769(11) 0.0337(6) Uani 1 1 d . . . . .
H26 H 0.8317 0.5415 0.6266 0.040 Uiso 1 1 calc R . . . .
C45 C 0.84797(17) 0.81998(18) 0.28077(11) 0.0302(5) Uani 1 1 d . . . . .
H45 H 0.8958 0.8352 0.2673 0.036 Uiso 1 1 calc R . . . .
C46 C 0.76709(17) 0.79201(17) 0.24160(10) 0.0293(5) Uani 1 1 d . . . . .
H46 H 0.7608 0.7879 0.2019 0.035 Uiso 1 1 calc R . . . .
C23 C 0.37595(17) 0.92604(17) 0.68500(10) 0.0290(5) Uani 1 1 d . . . . .
H23 H 0.3262 0.8911 0.6873 0.035 Uiso 1 1 calc R . . . .
F3 F 0.4141(3) 0.47830(14) 0.16357(9) 0.1272(14) Uani 1 1 d . . . . .
C30 C 0.61991(19) 0.58893(19) 0.58194(12) 0.0369(6) Uani 1 1 d . . . . .
H30 H 0.5744 0.6133 0.5500 0.044 Uiso 1 1 calc R . . . .
C17 C 0.12788(16) 0.74534(17) 0.25890(11) 0.0294(5) Uani 1 1 d . . . . .
H17 H 0.1027 0.7486 0.2184 0.035 Uiso 1 1 calc R . . . .
C27 C 0.7538(2) 0.5181(2) 0.67798(11) 0.0412(7) Uani 1 1 d . . . . .
H27 H 0.7991 0.4944 0.7102 0.049 Uiso 1 1 calc R . . . .
C28 C 0.6681(2) 0.52495(19) 0.68019(12) 0.0420(7) Uani 1 1 d . . . . .
H28 H 0.6553 0.5061 0.7139 0.050 Uiso 1 1 calc R . . . .
F2 F 0.5396(2) 0.5484(2) 0.17589(12) 0.1364(15) Uani 1 1 d . . . . .
C54 C 0.8465(2) 1.11608(18) 0.42701(11) 0.0429(7) Uani 1 1 d . . . . .
H54 H 0.8437 1.1624 0.3979 0.051 Uiso 1 1 calc R . . . .
C29 C 0.6007(2) 0.5599(2) 0.63237(14) 0.0496(8) Uani 1 1 d . . . . .
H29 H 0.5424 0.5641 0.6338 0.059 Uiso 1 1 calc R . . . .
C34 C 0.6364(2) 0.36297(18) 0.37993(12) 0.0418(7) Uani 1 1 d . . . . .
H34 H 0.6195 0.3117 0.3529 0.050 Uiso 1 1 calc R . . . .
C35 C 0.6410(2) 0.34740(18) 0.43770(12) 0.0469(8) Uani 1 1 d . . . . .
H35 H 0.6261 0.2857 0.4492 0.056 Uiso 1 1 calc R . . . .
C56 C 0.4682(3) 0.5477(2) 0.19338(13) 0.0613(10) Uani 1 1 d . . . . .
C38 C 0.89762(14) 0.74829(14) 0.47710(9) 0.0186(4) Uani 1 1 d . . . . .
H38A H 0.9409 0.7563 0.4562 0.022 Uiso 1 1 calc R . . . .
H38B H 0.9234 0.7764 0.5159 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2304(6) . ?
Cu1 P2 2.2526(6) . ?
Cu1 N2 2.0377(17) . ?
Cu1 N1 2.0754(17) . ?
P1 C49 1.824(2) . ?
P1 C50 1.834(2) . ?
P1 C38 1.874(2) . ?
P2 C31 1.820(2) . ?
P2 C25 1.823(2) . ?
P2 C37 1.855(2) . ?
S1 O2 1.4460(16) . ?
S1 O1 1.4352(19) . ?
S1 O3 1.4256(18) . ?
S1 C56 1.801(3) . ?
N2 C1 1.334(3) . ?
N2 C5 1.363(3) . ?
N1 C6 1.366(2) . ?
N1 C12 1.330(3) . ?
N3 C39 1.385(3) . ?
N3 C37 1.456(3) . ?
N3 C38 1.460(2) . ?
N4 C39 1.346(3) . ?
N4 C43 1.348(3) . ?
F1 C56 1.341(3) . ?
C1 C2 1.393(3) . ?
C6 C5 1.446(3) . ?
C6 C7 1.412(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.389(3) . ?
C32 C33 1.380(3) . ?
C5 C4 1.407(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.386(3) . ?
C39 C40 1.405(3) . ?
C8 C7 1.440(3) . ?
C8 C9 1.356(3) . ?
C7 C10 1.428(3) . ?
C49 C48 1.389(3) . ?
C49 C44 1.401(3) . ?
C12 C11 1.391(3) . ?
C3 C4 1.427(3) . ?
C3 C2 1.384(3) . ?
C3 C19 1.480(3) . ?
C9 C4 1.438(3) . ?
C48 C47 1.394(3) . ?
C50 C51 1.390(3) . ?
C50 C55 1.388(3) . ?
C10 C11 1.382(3) . ?
C10 C13 1.487(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.397(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.402(3) . ?
C40 C41 1.375(3) . ?
C42 C41 1.383(3) . ?
C42 C43 1.375(3) . ?
C20 C21 1.388(3) . ?
C22 C21 1.377(4) . ?
C22 C23 1.377(3) . ?
C14 C15 1.389(3) . ?
C51 C52 1.392(3) . ?
C53 C52 1.375(3) . ?
C53 C54 1.377(3) . ?
C15 C16 1.390(3) . ?
C44 C45 1.385(3) . ?
C24 C23 1.384(3) . ?
C36 C35 1.389(3) . ?
C18 C17 1.392(3) . ?
C47 C46 1.382(3) . ?
C16 C17 1.384(4) . ?
C55 C54 1.392(3) . ?
C33 C34 1.381(3) . ?
C26 C27 1.390(3) . ?
C45 C46 1.378(3) . ?
F3 C56 1.317(5) . ?
C30 C29 1.394(4) . ?
C27 C28 1.368(4) . ?
C28 C29 1.380(4) . ?
F2 C56 1.317(5) . ?
C34 C35 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 104.99(2) . . ?
N2 Cu1 P1 124.21(5) . . ?
N2 Cu1 P2 105.47(5) . . ?
N2 Cu1 N1 80.80(7) . . ?
N1 Cu1 P1 127.14(5) . . ?
N1 Cu1 P2 111.73(5) . . ?
C49 P1 Cu1 119.40(7) . . ?
C49 P1 C50 103.79(9) . . ?
C49 P1 C38 103.49(10) . . ?
C50 P1 Cu1 116.85(7) . . ?
C50 P1 C38 101.73(9) . . ?
C38 P1 Cu1 109.43(7) . . ?
C31 P2 Cu1 112.21(7) . . ?
C31 P2 C25 104.82(10) . . ?
C31 P2 C37 104.10(10) . . ?
C25 P2 Cu1 122.76(7) . . ?
C25 P2 C37 102.84(10) . . ?
C37 P2 Cu1 108.29(7) . . ?
O2 S1 C56 103.67(12) . . ?
O1 S1 O2 115.26(11) . . ?
O1 S1 C56 102.24(16) . . ?
O3 S1 O2 115.53(12) . . ?
O3 S1 O1 114.57(12) . . ?
O3 S1 C56 102.98(17) . . ?
C1 N2 Cu1 127.84(14) . . ?
C1 N2 C5 117.72(18) . . ?
C5 N2 Cu1 113.77(13) . . ?
C6 N1 Cu1 112.29(13) . . ?
C12 N1 Cu1 130.80(14) . . ?
C12 N1 C6 116.82(17) . . ?
C39 N3 C37 121.41(16) . . ?
C39 N3 C38 121.85(17) . . ?
C37 N3 C38 116.42(17) . . ?
C39 N4 C43 117.65(18) . . ?
N2 C1 C2 122.7(2) . . ?
N1 C6 C5 116.68(17) . . ?
N1 C6 C7 123.39(17) . . ?
C7 C6 C5 119.84(18) . . ?
C32 C31 P2 117.10(15) . . ?
C36 C31 P2 124.15(17) . . ?
C36 C31 C32 118.74(19) . . ?
C33 C32 C31 120.9(2) . . ?
N2 C5 C6 116.41(17) . . ?
N2 C5 C4 123.29(18) . . ?
C4 C5 C6 120.24(18) . . ?
C26 C25 P2 123.11(18) . . ?
C30 C25 P2 118.33(19) . . ?
C30 C25 C26 118.6(2) . . ?
N3 C39 C40 121.32(19) . . ?
N4 C39 N3 117.06(18) . . ?
N4 C39 C40 121.62(19) . . ?
C9 C8 C7 121.42(19) . . ?
C6 C7 C8 117.86(18) . . ?
C6 C7 C10 118.00(18) . . ?
C10 C7 C8 124.13(18) . . ?
C48 C49 P1 119.04(16) . . ?
C48 C49 C44 118.4(2) . . ?
C44 C49 P1 122.55(17) . . ?
N1 C12 C11 123.87(19) . . ?
C4 C3 C19 122.27(19) . . ?
C2 C3 C4 117.45(19) . . ?
C2 C3 C19 120.19(18) . . ?
N3 C37 P2 111.82(14) . . ?
C8 C9 C4 121.48(19) . . ?
C49 C48 C47 121.0(2) . . ?
C51 C50 P1 118.75(16) . . ?
C55 C50 P1 122.70(17) . . ?
C55 C50 C51 118.3(2) . . ?
C5 C4 C3 117.71(18) . . ?
C5 C4 C9 117.80(18) . . ?
C3 C4 C9 124.48(18) . . ?
C7 C10 C13 123.98(18) . . ?
C11 C10 C7 117.15(19) . . ?
C11 C10 C13 118.83(18) . . ?
C3 C2 C1 120.81(19) . . ?
C20 C19 C3 121.0(2) . . ?
C20 C19 C24 118.0(2) . . ?
C24 C19 C3 120.89(19) . . ?
C10 C11 C12 120.66(19) . . ?
C14 C13 C10 121.78(19) . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 C10 119.31(19) . . ?
C41 C40 C39 118.5(2) . . ?
C43 C42 C41 117.0(2) . . ?
C21 C20 C19 120.5(2) . . ?
C40 C41 C42 120.7(2) . . ?
C21 C22 C23 120.1(2) . . ?
N4 C43 C42 124.5(2) . . ?
C15 C14 C13 121.0(2) . . ?
C50 C51 C52 120.7(2) . . ?
C52 C53 C54 119.5(2) . . ?
C14 C15 C16 119.6(2) . . ?
C45 C44 C49 120.5(2) . . ?
C23 C24 C19 121.1(2) . . ?
C35 C36 C31 119.9(2) . . ?
C53 C52 C51 120.4(2) . . ?
C17 C18 C13 120.2(2) . . ?
C46 C47 C48 119.5(2) . . ?
C17 C16 C15 120.2(2) . . ?
C22 C21 C20 120.3(2) . . ?
C50 C55 C54 120.6(2) . . ?
C32 C33 C34 119.9(2) . . ?
C27 C26 C25 120.7(3) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C47 120.4(2) . . ?
C22 C23 C24 120.0(2) . . ?
C25 C30 C29 120.4(3) . . ?
C16 C17 C18 120.3(2) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 120.0(2) . . ?
C53 C54 C55 120.5(2) . . ?
C28 C29 C30 120.1(3) . . ?
C33 C34 C35 119.8(2) . . ?
C34 C35 C36 120.7(2) . . ?
F1 C56 S1 111.5(2) . . ?
F3 C56 S1 111.7(3) . . ?
F3 C56 F1 106.3(3) . . ?
F2 C56 S1 111.6(3) . . ?
F2 C56 F1 107.9(3) . . ?
F2 C56 F3 107.5(3) . . ?
N3 C38 P1 113.15(14) . . ?

_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_exp_4284
_database_code_depnum_ccdc_archive 'CCDC 1969929'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H44 Cu N4 P2, B F4, 0.27(C H4 O)'
_chemical_formula_sum            'C55.27 H45.07 B Cu F4 N4 O0.27 P2'
_chemical_formula_weight         981.81
_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      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                   14.5279(3)
_cell_length_b                   19.7802(4)
_cell_length_c                   16.4881(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0114(16)
_cell_angle_gamma                90
_cell_volume                     4731.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    105.2
_cell_measurement_theta_max      29.3208
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2027
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25470
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      105.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   77.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   30.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   77.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00    7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -37.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -77.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   37.0000  -90.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0466402000
_diffrn_orient_matrix_UB_12      0.0023444000
_diffrn_orient_matrix_UB_13      -0.0104437000
_diffrn_orient_matrix_UB_21      0.0075032000
_diffrn_orient_matrix_UB_22      0.0263029000
_diffrn_orient_matrix_UB_23      0.0288290000
_diffrn_orient_matrix_UB_31      0.0126230000
_diffrn_orient_matrix_UB_32      -0.0242538000
_diffrn_orient_matrix_UB_33      0.0302581000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\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                7010
_reflns_number_total             8355
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0339
_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)+(0.0245P)²+3.7552P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0776
_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
 F3-B1 \\sim F4-B1 \\sim F5-B2 \\sim F6-B2
 with sigma of 0.02
3. Rigid bond restraints
 F5, B2, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, B1, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(F4)=Sof(F3)=Sof(B1)=1-FVAR(1)
 Sof(B2)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(O1)=Sof(H1A)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C25(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C11(H11), C37(H37), C1(H1), C12(H12), C18(H18), C36(H36), C52(H52),
 C53(H53), C2(H2), C49(H49), C31(H31), C45(H45), C29(H29), C39(H39), C51(H51),
 C46(H46), C28(H28), C17(H17), C43(H43), C42(H42), C24(H24), C10(H10), C34(H34),
  C35(H35), C48(H48), C9(H9), C47(H47), C40(H40), C14(H14), C20(H20), C30(H30),
 C21(H21), C41(H41), C16(H16), C23(H23), C55(H55), C22(H22), C15(H15), C54(H54)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.98171(2) 0.21737(2) 0.93498(2) 0.01715(7) Uani 1 1 d . . . . .
P1 P 0.87414(4) 0.29975(3) 0.92458(3) 0.01661(12) Uani 1 1 d . . . . .
P2 P 1.06237(4) 0.23984(3) 0.82719(3) 0.01748(12) Uani 1 1 d . . . . .
N1 N 0.91485(11) 0.12526(9) 0.93500(9) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.93430(11) 0.33588(9) 0.77346(10) 0.0183(4) Uani 1 1 d . . . . .
F1 F 1.19566(11) 0.35710(7) 1.09946(8) 0.0444(4) Uani 1 1 d . . . . .
N2 N 1.02046(12) 0.18596(9) 1.05074(10) 0.0195(4) Uani 1 1 d . . . . .
N4 N 0.99965(12) 0.39063(10) 0.66534(10) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.87723(14) 0.03221(11) 1.02516(11) 0.0177(4) Uani 1 1 d . . . . .
C32 C 0.76212(14) 0.26987(11) 0.95567(12) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.75899(14) -0.05671(11) 0.97579(12) 0.0207(5) Uani 1 1 d . . . . .
C26 C 0.97909(14) 0.27406(11) 0.74774(12) 0.0191(5) Uani 1 1 d . . . . .
H26A H 1.0114 0.2832 0.6989 0.023 Uiso 1 1 calc R . . . .
H26B H 0.9324 0.2402 0.7346 0.023 Uiso 1 1 calc R . . . .
C33 C 0.70963(14) 0.22442(11) 0.90772(12) 0.0225(5) Uani 1 1 d . . . . .
H33 H 0.7270 0.2140 0.8557 0.027 Uiso 1 1 calc R . . . .
C5 C 0.92326(13) 0.09305(11) 1.00822(11) 0.0166(4) Uani 1 1 d . . . . .
F2 F 1.25051(11) 0.42270(8) 1.20336(8) 0.0437(4) Uani 1 1 d . . . . .
C11 C 0.89568(14) 0.00132(11) 1.10316(12) 0.0208(5) Uani 1 1 d . . . . .
H11 H 0.8693 -0.0403 1.1141 0.025 Uiso 1 1 calc R . . . .
C25 C 0.84968(14) 0.32526(11) 0.81686(11) 0.0189(5) Uani 1 1 d . . . . .
H25A H 0.8129 0.2905 0.7893 0.023 Uiso 1 1 calc R . . . .
H25B H 0.8139 0.3667 0.8154 0.023 Uiso 1 1 calc R . . . .
C37 C 0.73483(15) 0.28412(12) 1.03368(13) 0.0251(5) Uani 1 1 d . . . . .
H37 H 0.7689 0.3144 1.0663 0.030 Uiso 1 1 calc R . . . .
C6 C 0.98169(14) 0.12578(11) 1.07037(11) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.81561(14) 0.00475(11) 0.96359(12) 0.0191(5) Uani 1 1 d . . . . .
C1 C 0.86017(14) 0.09662(11) 0.87750(12) 0.0198(5) Uani 1 1 d . . . . .
H1 H 0.8555 0.1168 0.8265 0.024 Uiso 1 1 calc R . . . .
C44 C 1.15396(14) 0.30277(11) 0.83677(12) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.94642(14) 0.39547(11) 0.72938(12) 0.0193(5) Uani 1 1 d . . . . .
C12 C 0.95070(14) 0.03174(11) 1.16099(12) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.9607 0.0105 1.2110 0.027 Uiso 1 1 calc R . . . .
C18 C 0.70693(15) -0.06525(12) 1.04419(14) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.7070 -0.0317 1.0837 0.033 Uiso 1 1 calc R . . . .
C36 C 0.65741(16) 0.25364(13) 1.06305(14) 0.0315(6) Uani 1 1 d . . . . .
H36 H 0.6401 0.2635 1.1153 0.038 Uiso 1 1 calc R . . . .
C38 C 0.89150(14) 0.37890(11) 0.97992(12) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.99403(14) 0.09554(11) 1.14791(12) 0.0200(5) Uani 1 1 d . . . . .
C52 C 1.10258(18) 0.07755(12) 0.67770(13) 0.0315(6) Uani 1 1 d . . . . .
H52 H 1.0659 0.0486 0.6455 0.038 Uiso 1 1 calc R . . . .
C53 C 1.19706(18) 0.07019(13) 0.68085(14) 0.0340(6) Uani 1 1 d . . . . .
H53 H 1.2240 0.0363 0.6510 0.041 Uiso 1 1 calc R . . . .
C50 C 1.11601(15) 0.17282(11) 0.76943(12) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.80966(14) 0.03818(11) 0.88957(12) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.7713 0.0212 0.8474 0.025 Uiso 1 1 calc R . . . .
C49 C 1.18346(15) 0.33987(12) 0.77089(13) 0.0262(5) Uani 1 1 d . . . . .
H49 H 1.1531 0.3353 0.7201 0.031 Uiso 1 1 calc R . . . .
C31 C 1.01199(16) 0.44651(13) 0.62107(14) 0.0316(6) Uani 1 1 d . . . . .
H31 H 1.0488 0.4431 0.5767 0.038 Uiso 1 1 calc R . . . .
C45 C 1.20037(15) 0.31067(12) 0.91203(13) 0.0247(5) Uani 1 1 d . . . . .
H45 H 1.1804 0.2870 0.9566 0.030 Uiso 1 1 calc R . . . .
C29 C 0.92119(16) 0.51331(12) 0.70439(14) 0.0294(5) Uani 1 1 d . . . . .
H29 H 0.8954 0.5546 0.7178 0.035 Uiso 1 1 calc R . . . .
C39 C 0.96309(16) 0.38306(12) 1.03898(13) 0.0271(5) Uani 1 1 d . . . . .
H39 H 1.0040 0.3471 1.0464 0.033 Uiso 1 1 calc R . . . .
C51 C 1.06177(16) 0.12784(11) 0.72228(13) 0.0264(5) Uani 1 1 d . . . . .
H51 H 0.9979 0.1316 0.7207 0.032 Uiso 1 1 calc R . . . .
C46 C 1.27603(15) 0.35330(12) 0.92167(14) 0.0294(5) Uani 1 1 d . . . . .
H46 H 1.3073 0.3574 0.9721 0.035 Uiso 1 1 calc R . . . .
C19 C 1.06149(15) 0.10462(12) 1.29366(12) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.90725(15) 0.45717(11) 0.75139(12) 0.0235(5) Uani 1 1 d . . . . .
H28 H 0.8724 0.4601 0.7970 0.028 Uiso 1 1 calc R . . . .
C17 C 0.65534(15) -0.12348(13) 1.05326(15) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.6207 -0.1286 1.0987 0.040 Uiso 1 1 calc R . . . .
C43 C 0.83243(15) 0.43378(12) 0.96828(13) 0.0250(5) Uani 1 1 d . . . . .
H43 H 0.7843 0.4317 0.9289 0.030 Uiso 1 1 calc R . . . .
C42 C 0.84489(16) 0.49158(12) 1.01509(14) 0.0301(5) Uani 1 1 d . . . . .
H42 H 0.8061 0.5285 1.0060 0.036 Uiso 1 1 calc R . . . .
C24 C 1.09960(16) 0.04102(12) 1.30825(13) 0.0275(5) Uani 1 1 d . . . . .
H24 H 1.1175 0.0149 1.2649 0.033 Uiso 1 1 calc R . . . .
C10 C 1.06969(15) 0.21792(12) 1.10904(13) 0.0256(5) Uani 1 1 d . . . . .
H10 H 1.0972 0.2588 1.0966 0.031 Uiso 1 1 calc R . . . .
C34 C 0.63179(15) 0.19481(13) 0.93737(14) 0.0295(5) Uani 1 1 d . . . . .
H34 H 0.5966 0.1653 0.9046 0.035 Uiso 1 1 calc R . . . .
C8 C 1.04661(15) 0.13155(12) 1.20925(12) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.60578(16) 0.20874(13) 1.01523(14) 0.0313(6) Uani 1 1 d . . . . .
H35 H 0.5541 0.1881 1.0352 0.038 Uiso 1 1 calc R . . . .
C48 C 1.25761(16) 0.38340(13) 0.78086(15) 0.0327(6) Uani 1 1 d . . . . .
H48 H 1.2761 0.4086 0.7370 0.039 Uiso 1 1 calc R . . . .
C9 C 1.08216(16) 0.19302(12) 1.18849(13) 0.0298(6) Uani 1 1 d . . . . .
H9 H 1.1150 0.2185 1.2276 0.036 Uiso 1 1 calc R . . . .
C47 C 1.30457(16) 0.38962(12) 0.85595(15) 0.0311(6) Uani 1 1 d . . . . .
H47 H 1.3553 0.4182 0.8621 0.037 Uiso 1 1 calc R . . . .
C40 C 0.97404(17) 0.44044(13) 1.08700(14) 0.0329(6) Uani 1 1 d . . . . .
H40 H 1.0214 0.4424 1.1271 0.039 Uiso 1 1 calc R . . . .
C14 C 0.75549(16) -0.10731(12) 0.91699(14) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.7877 -0.1017 0.8702 0.034 Uiso 1 1 calc R . . . .
C20 C 1.03739(16) 0.14405(13) 1.35928(13) 0.0298(5) Uani 1 1 d . . . . .
H20 H 1.0140 0.1874 1.3505 0.036 Uiso 1 1 calc R . . . .
C30 C 0.97410(17) 0.50806(13) 0.63681(14) 0.0337(6) Uani 1 1 d . . . . .
H30 H 0.9834 0.5451 0.6035 0.040 Uiso 1 1 calc R . . . .
C21 C 1.04824(17) 0.11862(15) 1.43797(13) 0.0367(6) Uani 1 1 d . . . . .
H21 H 1.0309 0.1446 1.4816 0.044 Uiso 1 1 calc R . . . .
C41 C 0.91514(17) 0.49447(13) 1.07551(14) 0.0320(6) Uani 1 1 d . . . . .
H41 H 0.9223 0.5327 1.1080 0.038 Uiso 1 1 calc R . . . .
F4 F 1.2891(3) 0.3145(3) 1.2066(3) 0.0579(16) Uani 0.515(4) 1 d D U P A 2
C16 C 0.65496(16) -0.17404(13) 0.99536(16) 0.0368(6) Uani 1 1 d . . . . .
H16 H 0.6213 -0.2134 1.0024 0.044 Uiso 1 1 calc R . . . .
C23 C 1.11123(16) 0.01605(14) 1.38709(13) 0.0322(6) Uani 1 1 d . . . . .
H23 H 1.1367 -0.0266 1.3964 0.039 Uiso 1 1 calc R . . . .
C55 C 1.21151(17) 0.16429(13) 0.77256(14) 0.0342(6) Uani 1 1 d . . . . .
H55 H 1.2488 0.1931 0.8045 0.041 Uiso 1 1 calc R . . . .
C22 C 1.08465(16) 0.05496(14) 1.45127(13) 0.0353(6) Uani 1 1 d . . . . .
H22 H 1.0913 0.0381 1.5039 0.042 Uiso 1 1 calc R . . . .
C15 C 0.70503(17) -0.16581(13) 0.92670(15) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.7047 -0.1995 0.8873 0.042 Uiso 1 1 calc R . . . .
F3 F 1.1411(2) 0.34086(14) 1.21853(17) 0.0439(10) Uani 0.515(4) 1 d D U P A 2
C54 C 1.25152(19) 0.11318(14) 0.72841(15) 0.0410(7) Uani 1 1 d . . . . .
H54 H 1.3152 0.1080 0.7310 0.049 Uiso 1 1 calc R . . . .
B1 B 1.2214(5) 0.3597(4) 1.1805(5) 0.0253(18) Uani 0.515(4) 1 d D U P A 2
B2 B 1.2558(6) 0.3589(5) 1.1625(5) 0.0258(19) Uani 0.485(4) 1 d D U P A 1
F5 F 1.2407(4) 0.3079(3) 1.2168(3) 0.0567(17) Uani 0.485(4) 1 d D U P A 1
F6 F 1.3407(2) 0.34863(17) 1.1299(2) 0.0480(11) Uani 0.485(4) 1 d D U P A 1
O1 O 0.9589(5) 0.3072(5) 1.2753(4) 0.056(3) Uani 0.268(5) 1 d . . P B 2
H1A H 1.0003 0.3230 1.2490 0.084 Uiso 0.268(5) 1 calc GR . P B 2
C56 C 0.8984(7) 0.2681(6) 1.2230(8) 0.059(4) Uani 0.268(5) 1 d . . P B 2
H56A H 0.8744 0.2959 1.1790 0.088 Uiso 0.268(5) 1 calc GR . P B 2
H56B H 0.8484 0.2514 1.2531 0.088 Uiso 0.268(5) 1 calc GR . P B 2
H56C H 0.9316 0.2307 1.2016 0.088 Uiso 0.268(5) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2580(6) . ?
Cu1 P2 2.2244(6) . ?
Cu1 N1 2.0647(17) . ?
Cu1 N2 2.0573(16) . ?
P1 C32 1.830(2) . ?
P1 C25 1.8627(19) . ?
P1 C38 1.823(2) . ?
P2 C26 1.863(2) . ?
P2 C44 1.823(2) . ?
P2 C50 1.830(2) . ?
N1 C5 1.365(2) . ?
N1 C1 1.331(3) . ?
N3 C26 1.459(3) . ?
N3 C25 1.470(2) . ?
N3 C27 1.401(3) . ?
F1 B1 1.369(8) . ?
F1 B2 1.323(9) . ?
N2 C6 1.363(3) . ?
N2 C10 1.328(3) . ?
N4 C27 1.345(3) . ?
N4 C31 1.342(3) . ?
C4 C5 1.412(3) . ?
C4 C11 1.436(3) . ?
C4 C3 1.425(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.395(3) . ?
C13 C3 1.487(3) . ?
C13 C18 1.401(3) . ?
C13 C14 1.393(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C5 C6 1.449(3) . ?
F2 B1 1.362(10) . ?
F2 B2 1.434(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.386(3) . ?
C6 C7 1.414(3) . ?
C3 C2 1.387(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(3) . ?
C44 C49 1.397(3) . ?
C44 C45 1.390(3) . ?
C27 C28 1.402(3) . ?
C12 H12 0.9300 . ?
C12 C7 1.432(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(3) . ?
C38 C39 1.389(3) . ?
C38 C43 1.391(3) . ?
C7 C8 1.426(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(4) . ?
C52 C51 1.388(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(4) . ?
C50 C51 1.397(3) . ?
C50 C55 1.396(3) . ?
C2 H2 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.382(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.367(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.375(3) . ?
C29 C30 1.390(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(3) . ?
C51 H51 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.382(3) . ?
C19 C24 1.390(3) . ?
C19 C8 1.495(3) . ?
C19 C20 1.393(3) . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.382(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.402(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C8 C9 1.371(3) . ?
C35 H35 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.387(3) . ?
C9 H9 0.9300 . ?
C47 H47 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C41 H41 0.9300 . ?
F4 B1 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.380(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.391(3) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
F3 B1 1.403(7) . ?
C54 H54 0.9300 . ?
B2 F5 1.375(9) . ?
B2 F6 1.386(8) . ?
O1 H1A 0.8200 . ?
O1 C56 1.427(14) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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 100.76(2) . . ?
N1 Cu1 P1 108.24(5) . . ?
N1 Cu1 P2 116.36(5) . . ?
N2 Cu1 P1 116.29(5) . . ?
N2 Cu1 P2 132.19(5) . . ?
N2 Cu1 N1 80.74(7) . . ?
C32 P1 Cu1 111.58(7) . . ?
C32 P1 C25 103.10(9) . . ?
C25 P1 Cu1 111.38(7) . . ?
C38 P1 Cu1 120.31(7) . . ?
C38 P1 C32 103.83(9) . . ?
C38 P1 C25 105.01(10) . . ?
C26 P2 Cu1 106.53(7) . . ?
C44 P2 Cu1 118.69(7) . . ?
C44 P2 C26 104.89(10) . . ?
C44 P2 C50 102.17(10) . . ?
C50 P2 Cu1 121.84(7) . . ?
C50 P2 C26 100.12(9) . . ?
C5 N1 Cu1 113.07(13) . . ?
C1 N1 Cu1 129.69(14) . . ?
C1 N1 C5 116.98(18) . . ?
C26 N3 C25 114.77(17) . . ?
C27 N3 C26 118.98(16) . . ?
C27 N3 C25 120.27(17) . . ?
C6 N2 Cu1 112.82(13) . . ?
C10 N2 Cu1 129.68(15) . . ?
C10 N2 C6 117.22(18) . . ?
C31 N4 C27 117.9(2) . . ?
C5 C4 C11 118.15(18) . . ?
C5 C4 C3 118.04(18) . . ?
C3 C4 C11 123.8(2) . . ?
C33 C32 P1 121.09(15) . . ?
C37 C32 P1 119.55(16) . . ?
C37 C32 C33 118.6(2) . . ?
C18 C13 C3 122.2(2) . . ?
C14 C13 C3 119.57(19) . . ?
C14 C13 C18 118.2(2) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
N3 C26 P2 112.54(13) . . ?
N3 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
N1 C5 C4 123.48(18) . . ?
N1 C5 C6 116.04(19) . . ?
C4 C5 C6 120.46(18) . . ?
C4 C11 H11 119.4 . . ?
C12 C11 C4 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
P1 C25 H25A 109.1 . . ?
P1 C25 H25B 109.1 . . ?
N3 C25 P1 112.37(13) . . ?
N3 C25 H25A 109.1 . . ?
N3 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
N2 C6 C5 117.15(17) . . ?
N2 C6 C7 123.35(19) . . ?
C7 C6 C5 119.49(19) . . ?
C4 C3 C13 123.11(18) . . ?
C2 C3 C4 116.93(19) . . ?
C2 C3 C13 119.97(18) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.51(18) . . ?
C2 C1 H1 118.2 . . ?
C49 C44 P2 122.94(16) . . ?
C45 C44 P2 118.15(16) . . ?
C45 C44 C49 118.8(2) . . ?
N3 C27 C28 122.29(18) . . ?
N4 C27 N3 116.14(19) . . ?
N4 C27 C28 121.6(2) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C7 122.28(19) . . ?
C7 C12 H12 118.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C39 C38 P1 118.72(17) . . ?
C39 C38 C43 119.0(2) . . ?
C43 C38 P1 122.22(16) . . ?
C6 C7 C12 118.24(18) . . ?
C6 C7 C8 117.9(2) . . ?
C8 C7 C12 123.84(18) . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C51 120.5(2) . . ?
C51 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C51 C50 P2 120.51(17) . . ?
C55 C50 P2 121.19(18) . . ?
C55 C50 C51 118.3(2) . . ?
C3 C2 C1 120.93(19) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.3(2) . . ?
C48 C49 H49 119.9 . . ?
N4 C31 H31 117.8 . . ?
N4 C31 C30 124.3(2) . . ?
C30 C31 H31 117.8 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C52 C51 C50 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C24 C19 C8 121.3(2) . . ?
C24 C19 C20 119.1(2) . . ?
C20 C19 C8 119.6(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28 120.6 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(2) . . ?
C9 C10 H10 118.4 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C7 C8 C19 121.9(2) . . ?
C9 C8 C7 117.43(19) . . ?
C9 C8 C19 120.7(2) . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C31 C30 C29 117.6(2) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.7(2) . . ?
C40 C41 H41 120.2 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.2 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.7(2) . . ?
C54 C55 H55 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
F1 B1 F4 115.6(6) . . ?
F1 B1 F3 103.6(6) . . ?
F2 B1 F1 111.7(6) . . ?
F2 B1 F4 107.5(6) . . ?
F2 B1 F3 111.9(5) . . ?
F4 B1 F3 106.5(6) . . ?
F1 B2 F2 110.1(6) . . ?
F1 B2 F5 111.7(7) . . ?
F1 B2 F6 104.8(5) . . ?
F5 B2 F2 109.0(6) . . ?
F5 B2 F6 108.7(7) . . ?
F6 B2 F2 112.5(6) . . ?
C56 O1 H1A 109.5 . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C32 C33 -71.22(18) . . . . ?
Cu1 P1 C32 C37 98.78(18) . . . . ?
Cu1 P1 C25 N3 -46.58(16) . . . . ?
Cu1 P1 C38 C39 -11.2(2) . . . . ?
Cu1 P1 C38 C43 172.55(14) . . . . ?
Cu1 P2 C26 N3 60.53(15) . . . . ?
Cu1 P2 C44 C49 -153.94(16) . . . . ?
Cu1 P2 C44 C45 30.53(19) . . . . ?
Cu1 P2 C50 C51 69.54(18) . . . . ?
Cu1 P2 C50 C55 -109.06(18) . . . . ?
Cu1 N1 C5 C4 174.47(16) . . . . ?
Cu1 N1 C5 C6 -4.2(2) . . . . ?
Cu1 N1 C1 C2 -171.06(15) . . . . ?
Cu1 N2 C6 C5 1.7(2) . . . . ?
Cu1 N2 C6 C7 -176.61(16) . . . . ?
Cu1 N2 C10 C9 172.66(17) . . . . ?
P1 C32 C33 C34 170.61(17) . . . . ?
P1 C32 C37 C36 -170.06(18) . . . . ?
P1 C38 C39 C40 -174.74(18) . . . . ?
P1 C38 C43 C42 176.10(17) . . . . ?
P2 C44 C49 C48 -175.38(18) . . . . ?
P2 C44 C45 C46 174.23(17) . . . . ?
P2 C50 C51 C52 179.20(16) . . . . ?
P2 C50 C55 C54 180.00(19) . . . . ?
N1 C5 C6 N2 1.6(3) . . . . ?
N1 C5 C6 C7 -179.94(18) . . . . ?
N1 C1 C2 C3 -1.7(3) . . . . ?
N3 C27 C28 C29 -179.10(19) . . . . ?
N2 C6 C7 C12 -179.23(19) . . . . ?
N2 C6 C7 C8 2.7(3) . . . . ?
N2 C10 C9 C8 3.0(4) . . . . ?
N4 C27 C28 C29 2.3(3) . . . . ?
N4 C31 C30 C29 1.7(4) . . . . ?
C4 C5 C6 N2 -177.03(18) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C4 C11 C12 C7 -0.6(3) . . . . ?
C4 C3 C2 C1 -1.5(3) . . . . ?
C32 P1 C25 N3 -166.37(15) . . . . ?
C32 P1 C38 C39 114.42(17) . . . . ?
C32 P1 C38 C43 -61.80(19) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C37 C36 C35 -0.2(4) . . . . ?
C13 C3 C2 C1 178.38(19) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C26 P2 C44 C49 -35.2(2) . . . . ?
C26 P2 C44 C45 149.28(17) . . . . ?
C26 P2 C50 C51 -47.27(19) . . . . ?
C26 P2 C50 C55 134.12(19) . . . . ?
C26 N3 C25 P1 77.97(19) . . . . ?
C26 N3 C27 N4 0.0(3) . . . . ?
C26 N3 C27 C28 -178.59(18) . . . . ?
C33 C32 C37 C36 0.2(3) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C5 N1 C1 C2 2.6(3) . . . . ?
C5 C4 C11 C12 4.4(3) . . . . ?
C5 C4 C3 C13 -176.27(19) . . . . ?
C5 C4 C3 C2 3.6(3) . . . . ?
C5 C6 C7 C12 2.4(3) . . . . ?
C5 C6 C7 C8 -175.61(19) . . . . ?
C11 C4 C5 N1 176.67(18) . . . . ?
C11 C4 C5 C6 -4.8(3) . . . . ?
C11 C4 C3 C13 4.2(3) . . . . ?
C11 C4 C3 C2 -175.92(19) . . . . ?
C11 C12 C7 C6 -2.9(3) . . . . ?
C11 C12 C7 C8 175.0(2) . . . . ?
C25 P1 C32 C33 48.4(2) . . . . ?
C25 P1 C32 C37 -141.58(18) . . . . ?
C25 P1 C38 C39 -137.66(17) . . . . ?
C25 P1 C38 C43 46.12(19) . . . . ?
C25 N3 C26 P2 -88.22(18) . . . . ?
C25 N3 C27 N4 -151.35(18) . . . . ?
C25 N3 C27 C28 30.0(3) . . . . ?
C37 C32 C33 C34 0.5(3) . . . . ?
C37 C36 C35 C34 -0.5(4) . . . . ?
C6 N2 C10 C9 -0.7(3) . . . . ?
C6 C7 C8 C19 178.4(2) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C3 C4 C5 N1 -2.9(3) . . . . ?
C3 C4 C5 C6 175.67(18) . . . . ?
C3 C4 C11 C12 -176.1(2) . . . . ?
C3 C13 C18 C17 -179.79(19) . . . . ?
C3 C13 C14 C15 178.8(2) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
C1 N1 C5 C6 -178.86(18) . . . . ?
C44 P2 C26 N3 -66.12(16) . . . . ?
C44 P2 C50 C51 -155.06(17) . . . . ?
C44 P2 C50 C55 26.3(2) . . . . ?
C44 C49 C48 C47 1.3(4) . . . . ?
C44 C45 C46 C47 1.4(3) . . . . ?
C27 N3 C26 P2 118.87(16) . . . . ?
C27 N3 C25 P1 -129.50(16) . . . . ?
C27 N4 C31 C30 0.1(3) . . . . ?
C12 C7 C8 C19 0.5(3) . . . . ?
C12 C7 C8 C9 -178.4(2) . . . . ?
C18 C13 C3 C4 48.1(3) . . . . ?
C18 C13 C3 C2 -131.8(2) . . . . ?
C18 C13 C14 C15 -2.4(3) . . . . ?
C18 C17 C16 C15 -1.4(3) . . . . ?
C38 P1 C32 C33 157.76(18) . . . . ?
C38 P1 C32 C37 -32.2(2) . . . . ?
C38 P1 C25 N3 85.18(16) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C38 C43 C42 C41 -1.7(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C52 C51 C50 1.6(3) . . . . ?
C50 P2 C26 N3 -171.73(14) . . . . ?
C50 P2 C44 C49 68.9(2) . . . . ?
C50 P2 C44 C45 -106.63(17) . . . . ?
C50 C55 C54 C53 0.0(4) . . . . ?
C49 C44 C45 C46 -1.5(3) . . . . ?
C49 C48 C47 C46 -1.4(4) . . . . ?
C31 N4 C27 N3 179.25(18) . . . . ?
C31 N4 C27 C28 -2.1(3) . . . . ?
C45 C44 C49 C48 0.1(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C39 C38 C43 C42 -0.1(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C51 C50 C55 C54 1.4(3) . . . . ?
C19 C24 C23 C22 0.0(3) . . . . ?
C19 C8 C9 C10 178.9(2) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
C43 C38 C39 C40 1.6(3) . . . . ?
C43 C42 C41 C40 2.0(3) . . . . ?
C24 C19 C8 C7 55.5(3) . . . . ?
C24 C19 C8 C9 -125.7(3) . . . . ?
C24 C19 C20 C21 -2.5(3) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C10 N2 C6 C5 176.22(19) . . . . ?
C10 N2 C6 C7 -2.1(3) . . . . ?
C8 C19 C24 C23 -178.6(2) . . . . ?
C8 C19 C20 C21 178.0(2) . . . . ?
C14 C13 C3 C4 -133.2(2) . . . . ?
C14 C13 C3 C2 46.9(3) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C8 C7 -124.9(2) . . . . ?
C20 C19 C8 C9 53.9(3) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C30 C29 C28 C27 -0.5(3) . . . . ?
C55 C50 C51 C52 -2.2(3) . . . . ?
B1 F1 B2 F2 -66.2(14) . . . . ?
B1 F1 B2 F5 55.1(13) . . . . ?
B1 F1 B2 F6 173(2) . . . . ?
B1 F2 B2 F1 73.1(14) . . . . ?
B1 F2 B2 F5 -49.7(12) . . . . ?
B1 F2 B2 F6 -170.4(19) . . . . ?
B2 F1 B1 F2 76.7(15) . . . . ?
B2 F1 B1 F4 -46.6(12) . . . . ?
B2 F1 B1 F3 -162.6(19) . . . . ?
B2 F2 B1 F1 -69.2(13) . . . . ?
B2 F2 B1 F4 58.6(13) . . . . ?
B2 F2 B1 F3 175.2(19) . . . . ?

_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_zn-547
_database_code_depnum_ccdc_archive 'CCDC 1969928'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H43 Cu N4 P2, Cl O4'
_chemical_formula_sum            'C55 H44 Cl Cu N4 O4 P2'
_chemical_formula_weight         985.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 Cl1 O1'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0954(6)
_cell_length_b                   13.4388(4)
_cell_length_c                   23.1216(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.221(4)
_cell_angle_gamma                90
_cell_volume                     4777.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16067
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.3960
_cell_measurement_theta_min      4.1730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27734
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         3.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  87.00   0.50    0.50    --    0.00  19.00-180.00   78
  2  ω    -41.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  116
  3  ω    -86.00 -59.00   0.50    0.50    --    0.00 -37.00-180.00   54
  4  ω    -13.00  12.00   0.50    0.50    --    0.00  19.00-180.00   50
  5  ω    -89.00  -3.00   0.50    0.50    --    0.00 -82.00 -60.00  172
  6  ω     67.00  93.00   0.50    0.50    --   94.60 -77.00-180.00   52
  7  ω     28.00 106.00   0.50    0.50    --   94.60 -45.00   0.00  156
  8  ω     80.00 184.00   0.50    0.50    --   94.60  30.00 150.00  208
  9  ω     87.00 120.00   0.50    0.50    --   94.60  30.00-180.00   66
 10  ω     50.00 103.00   0.50    0.50    --   94.60 -45.00 150.00  106
 11  ω    127.00 180.00   0.50    0.50    --   94.60  30.00-180.00  106
 12  ω     53.00 117.00   0.50    0.50    --   94.60 -61.00-180.00  128
 13  ω      6.00  72.00   0.50    0.50    --   94.60 -61.00 -90.00  132
 14  ω     46.00 124.00   0.50    0.50    --   94.60 -77.00  60.00  156
 15  ω      6.00  87.00   0.50    0.50    --   94.60 -30.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      0.0592025000
_diffrn_orient_matrix_UB_12      -0.0325382000
_diffrn_orient_matrix_UB_13      -0.0381525000
_diffrn_orient_matrix_UB_21      -0.0803782000
_diffrn_orient_matrix_UB_22      -0.0345564000
_diffrn_orient_matrix_UB_23      -0.0508542000
_diffrn_orient_matrix_UB_31      -0.0082194000
_diffrn_orient_matrix_UB_32      0.1043686000
_diffrn_orient_matrix_UB_33      -0.0287184000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7242
_reflns_number_total             8424
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.097
_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)+(0.1682P)²+0.7396P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2279
_refine_special_details          
;
 ?
;
_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:
 C30(H30A,H30B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C42(H42), C12(H12), C1(H1), C9(H9), C15(H15), C11(H11), C2(H2),
 C10(H10), C51(H51), C18(H18), C20(H20), C41(H41), C38(H38), C32(H32), C24(H24),
  C55(H55), C47(H47), C16(H16), C49(H49), C52(H52), C48(H48), C45(H45),
 C34(H34), C36(H36), C17(H17), C27(H27), C53(H53), C26(H26), C33(H33), C22(H22),
  C23(H23), C39(H39), C40(H40), C35(H35), C25(H25), C21(H21), C54(H54), C46(H46)
;
_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 0.29188(3) 0.72167(3) 0.47160(2) 0.0256(2) Uani 1 1 d . . . . .
P1 P 0.28702(5) 0.87256(6) 0.51267(4) 0.0257(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24199(7) 0.87098(7) 0.19766(4) 0.0424(3) Uani 1 1 d . . . . .
P2 P 0.15729(5) 0.66254(6) 0.44893(4) 0.0280(2) Uani 1 1 d . . . . .
N1 N 0.38036(18) 0.72716(18) 0.42370(12) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.39390(17) 0.65020(18) 0.53191(12) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.11434(18) 0.8411(2) 0.49605(13) 0.0312(6) Uani 1 1 d . . . . .
O3 O 0.2334(3) 0.8317(4) 0.25150(17) 0.0857(13) Uani 1 1 d . . . . .
C6 C 0.4656(2) 0.6438(2) 0.51236(14) 0.0240(6) Uani 1 1 d . . . . .
C4 C 0.5308(2) 0.6837(2) 0.43110(14) 0.0254(6) Uani 1 1 d . . . . .
C7 C 0.5459(2) 0.6050(2) 0.54816(14) 0.0259(7) Uani 1 1 d . . . . .
C28 C 0.0778(2) 1.0053(3) 0.46489(16) 0.0323(7) Uani 1 1 d . . . . .
C13 C 0.5954(2) 0.7434(2) 0.34866(14) 0.0276(7) Uani 1 1 d . . . . .
C19 C 0.6377(2) 0.5445(2) 0.65134(14) 0.0315(7) Uani 1 1 d . . . . .
C5 C 0.4584(2) 0.6850(2) 0.45344(14) 0.0240(6) Uani 1 1 d . . . . .
C14 C 0.6355(2) 0.6597(3) 0.33292(15) 0.0319(7) Uani 1 1 d . . . . .
H14 H 0.6179 0.5963 0.3405 0.038 Uiso 1 1 calc R . . . .
C30 C 0.1915(2) 0.8769(3) 0.54199(15) 0.0291(7) Uani 1 1 d . . . . .
H30A H 0.2024 0.8359 0.5780 0.035 Uiso 1 1 calc R . . . .
H30B H 0.1820 0.9447 0.5530 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3812(2) 0.9031(2) 0.57595(15) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.5534(2) 0.5776(2) 0.60893(14) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.5229(2) 0.7350(2) 0.37571(14) 0.0265(7) Uani 1 1 d . . . . .
C42 C 0.2342(2) 0.9585(3) 0.39981(15) 0.0324(7) Uani 1 1 d . . . . .
H42 H 0.2202 0.8933 0.3871 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2714(2) 0.9782(2) 0.46137(15) 0.0296(7) Uani 1 1 d . . . . .
C50 C 0.0849(2) 0.6702(3) 0.37193(16) 0.0333(8) Uani 1 1 d . . . . .
O2 O 0.1805(3) 0.9502(3) 0.1806(2) 0.0855(12) Uani 1 1 d . . . . .
C12 C 0.6152(2) 0.5958(2) 0.52094(15) 0.0281(7) Uani 1 1 d . . . . .
H12 H 0.6659 0.5625 0.5417 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3751(2) 0.7736(2) 0.37205(15) 0.0286(7) Uani 1 1 d . . . . .
H1 H 0.3225 0.8029 0.3510 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4804(2) 0.5862(2) 0.62776(15) 0.0319(7) Uani 1 1 d . . . . .
H9 H 0.4833 0.5690 0.6673 0.038 Uiso 1 1 calc R . . . .
C15 C 0.7014(3) 0.6707(3) 0.30598(17) 0.0395(8) Uani 1 1 d . . . . .
H15 H 0.7271 0.6149 0.2948 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6081(2) 0.6348(2) 0.46550(15) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.6547 0.6293 0.4497 0.034 Uiso 1 1 calc R . . . .
C29 C 0.0590(2) 0.9074(3) 0.45711(15) 0.0331(8) Uani 1 1 d . . . . .
O4 O 0.2256(3) 0.8014(3) 0.1504(2) 0.1011(16) Uani 1 1 d . . . . .
C2 C 0.4447(2) 0.7808(2) 0.34763(16) 0.0311(7) Uani 1 1 d . . . . .
H2 H 0.4381 0.8167 0.3122 0.037 Uiso 1 1 calc R . . . .
C44 C 0.1443(2) 0.5338(3) 0.47138(16) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.4017(2) 0.6206(2) 0.58839(15) 0.0304(7) Uani 1 1 d . . . . .
H10 H 0.3529 0.6228 0.6022 0.036 Uiso 1 1 calc R . . . .
C51 C 0.1128(3) 0.7179(3) 0.32765(17) 0.0377(8) Uani 1 1 d . . . . .
H51 H 0.1688 0.7438 0.3374 0.045 Uiso 1 1 calc R . . . .
N4 N -0.0127(2) 0.8727(3) 0.41323(18) 0.0545(10) Uani 1 1 d . . . . .
C18 C 0.6229(3) 0.8376(3) 0.33715(18) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.5965 0.8939 0.3471 0.047 Uiso 1 1 calc R . . . .
C20 C 0.6414(3) 0.4587(3) 0.68515(16) 0.0451(10) Uani 1 1 d . . . . .
H20 H 0.5908 0.4233 0.6826 0.054 Uiso 1 1 calc R . . . .
C41 C 0.2179(3) 1.0339(3) 0.35747(17) 0.0428(9) Uani 1 1 d . . . . .
H41 H 0.1933 1.0197 0.3166 0.051 Uiso 1 1 calc R . . . .
C38 C 0.2917(3) 1.0755(3) 0.47896(17) 0.0407(9) Uani 1 1 d . . . . .
H38 H 0.3163 1.0903 0.5198 0.049 Uiso 1 1 calc R . . . .
C32 C 0.4554(3) 0.9402(3) 0.56465(18) 0.0435(9) Uani 1 1 d . . . . .
H32 H 0.4537 0.9558 0.5251 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7136(2) 0.5990(3) 0.65798(16) 0.0405(9) Uani 1 1 d . . . . .
H24 H 0.7117 0.6575 0.6362 0.049 Uiso 1 1 calc R . . . .
C55 C 0.0007(2) 0.6300(3) 0.35592(18) 0.0424(9) Uani 1 1 d . . . . .
H55 H -0.0192 0.5978 0.3849 0.051 Uiso 1 1 calc R . . . .
C47 C 0.1397(3) 0.3353(3) 0.5065(2) 0.0502(11) Uani 1 1 d . . . . .
H47 H 0.1376 0.2694 0.5181 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7287(3) 0.7655(3) 0.29578(19) 0.0444(9) Uani 1 1 d . . . . .
H16 H 0.7738 0.7732 0.2786 0.053 Uiso 1 1 calc R . . . .
C43 C 0.0982(2) 0.7341(2) 0.49429(16) 0.0318(7) Uani 1 1 d . . . . .
H43A H 0.0362 0.7225 0.4773 0.038 Uiso 1 1 calc R . . . .
H43B H 0.1155 0.7087 0.5354 0.038 Uiso 1 1 calc R . . . .
C49 C 0.1611(2) 0.5086(3) 0.53166(18) 0.0421(9) Uani 1 1 d . . . . .
H49 H 0.1748 0.5583 0.5609 0.050 Uiso 1 1 calc R . . . .
C52 C 0.0581(3) 0.7274(3) 0.26912(19) 0.0491(10) Uani 1 1 d . . . . .
H52 H 0.0768 0.7605 0.2399 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1579(3) 0.4108(3) 0.54926(19) 0.0471(10) Uani 1 1 d . . . . .
H48 H 0.1681 0.3955 0.5900 0.056 Uiso 1 1 calc R . . . .
O1 O 0.3276(3) 0.9116(4) 0.2076(2) 0.0963(14) Uani 1 1 d . . . . .
C45 C 0.1262(3) 0.4577(3) 0.42890(19) 0.0469(10) Uani 1 1 d . . . . .
H45 H 0.1150 0.4727 0.3880 0.056 Uiso 1 1 calc R . . . .
C34 C 0.5359(3) 0.9311(3) 0.6693(2) 0.0549(11) Uani 1 1 d . . . . .
H34 H 0.5869 0.9415 0.7007 0.066 Uiso 1 1 calc R . . . .
C36 C 0.3862(3) 0.8781(3) 0.63519(18) 0.0432(9) Uani 1 1 d . . . . .
H36 H 0.3378 0.8522 0.6441 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6892(3) 0.8478(3) 0.3111(2) 0.0520(11) Uani 1 1 d . . . . .
H17 H 0.7073 0.9111 0.3038 0.062 Uiso 1 1 calc R . . . .
C27 C 0.0240(3) 1.0716(3) 0.4275(2) 0.0478(10) Uani 1 1 d . . . . .
H27 H 0.0366 1.1391 0.4329 0.057 Uiso 1 1 calc R . . . .
C53 C -0.0248(3) 0.6873(4) 0.2544(2) 0.0557(11) Uani 1 1 d . . . . .
H53 H -0.0618 0.6937 0.2151 0.067 Uiso 1 1 calc R . . . .
C26 C -0.0473(3) 1.0427(3) 0.38266(19) 0.0526(11) Uani 1 1 d . . . . .
H26 H -0.0831 1.0889 0.3571 0.063 Uiso 1 1 calc R . . . .
C33 C 0.5321(3) 0.9547(3) 0.6109(2) 0.0503(10) Uani 1 1 d . . . . .
H33 H 0.5808 0.9803 0.6023 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7957(3) 0.4794(4) 0.7281(2) 0.0656(15) Uani 1 1 d . . . . .
H22 H 0.8490 0.4565 0.7527 0.079 Uiso 1 1 calc R . . . .
C23 C 0.7921(3) 0.5663(4) 0.6971(2) 0.0570(12) Uani 1 1 d . . . . .
H23 H 0.8422 0.6038 0.7022 0.068 Uiso 1 1 calc R . . . .
C39 C 0.2759(3) 1.1514(3) 0.4365(2) 0.0559(12) Uani 1 1 d . . . . .
H39 H 0.2906 1.2166 0.4489 0.067 Uiso 1 1 calc R . . . .
C40 C 0.2384(3) 1.1305(3) 0.3763(2) 0.0496(11) Uani 1 1 d . . . . .
H40 H 0.2268 1.1818 0.3481 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4634(3) 0.8917(4) 0.68113(19) 0.0585(12) Uani 1 1 d . . . . .
H35 H 0.4664 0.8741 0.7206 0.070 Uiso 1 1 calc R . . . .
C25 C -0.0648(3) 0.9421(4) 0.3764(2) 0.0575(12) Uani 1 1 d . . . . .
H25 H -0.1137 0.9206 0.3461 0.069 Uiso 1 1 calc R . . . .
C21 C 0.7218(4) 0.4252(3) 0.72335(19) 0.0650(16) Uani 1 1 d . . . . .
H21 H 0.7247 0.3666 0.7453 0.078 Uiso 1 1 calc R . . . .
C54 C -0.0527(3) 0.6384(4) 0.2969(2) 0.0551(12) Uani 1 1 d . . . . .
H54 H -0.1080 0.6104 0.2862 0.066 Uiso 1 1 calc R . . . .
C46 C 0.1248(4) 0.3596(3) 0.4468(2) 0.0567(12) Uani 1 1 d . . . . .
H46 H 0.1134 0.3094 0.4178 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2503(9) . ?
Cu1 P2 2.2196(9) . ?
Cu1 N1 2.048(3) . ?
Cu1 N2 2.051(3) . ?
P1 C30 1.856(3) . ?
P1 C31 1.815(3) . ?
P1 C37 1.819(3) . ?
Cl1 O3 1.396(4) . ?
Cl1 O2 1.428(4) . ?
Cl1 O4 1.402(4) . ?
Cl1 O1 1.436(4) . ?
P2 C50 1.819(4) . ?
P2 C44 1.837(4) . ?
P2 C43 1.876(3) . ?
N1 C5 1.364(4) . ?
N1 C1 1.328(4) . ?
N2 C6 1.360(4) . ?
N2 C10 1.335(4) . ?
N3 C30 1.456(4) . ?
N3 C29 1.387(4) . ?
N3 C43 1.459(4) . ?
C6 C7 1.412(4) . ?
C6 C5 1.443(4) . ?
C4 C5 1.409(4) . ?
C4 C3 1.426(4) . ?
C4 C11 1.424(4) . ?
C7 C8 1.423(5) . ?
C7 C12 1.439(5) . ?
C28 C29 1.350(5) . ?
C28 C27 1.360(5) . ?
C13 C14 1.398(5) . ?
C13 C3 1.483(4) . ?
C13 C18 1.393(5) . ?
C19 C8 1.488(5) . ?
C19 C20 1.385(5) . ?
C19 C24 1.392(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.390(5) . ?
C31 C36 1.389(5) . ?
C8 C9 1.373(5) . ?
C3 C2 1.379(5) . ?
C42 H42 0.9300 . ?
C42 C37 1.396(5) . ?
C42 C41 1.379(5) . ?
C37 C38 1.380(5) . ?
C50 C51 1.390(5) . ?
C50 C55 1.403(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.358(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(6) . ?
C11 H11 0.9300 . ?
C29 N4 1.373(5) . ?
C2 H2 0.9300 . ?
C44 C49 1.381(5) . ?
C44 C45 1.388(5) . ?
C10 H10 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.385(6) . ?
N4 C25 1.369(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(6) . ?
C55 H55 0.9300 . ?
C55 C54 1.385(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(6) . ?
C47 C46 1.367(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C49 H49 0.9300 . ?
C49 C48 1.381(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(7) . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.384(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.371(7) . ?
C34 C35 1.380(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(6) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.357(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.364(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.381(7) . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.362(8) . ?
C22 C21 1.372(8) . ?
C23 H23 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.372(6) . ?
C40 H40 0.9300 . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C21 H21 0.9300 . ?
C54 H54 0.9300 . ?
C46 H46 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 105.59(3) . . ?
N1 Cu1 P1 108.21(7) . . ?
N1 Cu1 P2 132.19(8) . . ?
N1 Cu1 N2 80.78(10) . . ?
N2 Cu1 P1 104.83(7) . . ?
N2 Cu1 P2 121.45(8) . . ?
C30 P1 Cu1 108.58(11) . . ?
C31 P1 Cu1 114.78(11) . . ?
C31 P1 C30 106.43(15) . . ?
C31 P1 C37 105.68(15) . . ?
C37 P1 Cu1 116.31(11) . . ?
C37 P1 C30 104.14(15) . . ?
O3 Cl1 O2 106.6(3) . . ?
O3 Cl1 O4 113.3(3) . . ?
O3 Cl1 O1 110.1(3) . . ?
O2 Cl1 O1 108.4(3) . . ?
O4 Cl1 O2 109.1(3) . . ?
O4 Cl1 O1 109.2(3) . . ?
C50 P2 Cu1 120.54(12) . . ?
C50 P2 C44 103.69(16) . . ?
C50 P2 C43 103.54(16) . . ?
C44 P2 Cu1 117.10(11) . . ?
C44 P2 C43 101.88(16) . . ?
C43 P2 Cu1 107.79(11) . . ?
C5 N1 Cu1 113.3(2) . . ?
C1 N1 Cu1 129.4(2) . . ?
C1 N1 C5 116.9(3) . . ?
C6 N2 Cu1 113.0(2) . . ?
C10 N2 Cu1 129.0(2) . . ?
C10 N2 C6 117.6(3) . . ?
C30 N3 C43 116.9(3) . . ?
C29 N3 C30 120.4(3) . . ?
C29 N3 C43 122.7(3) . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 119.9(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C11 118.8(3) . . ?
C11 C4 C3 123.8(3) . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 C12 118.0(3) . . ?
C8 C7 C12 124.0(3) . . ?
C29 C28 C27 118.6(3) . . ?
C14 C13 C3 122.0(3) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 C3 119.0(3) . . ?
C20 C19 C8 119.9(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 C8 120.9(3) . . ?
N1 C5 C6 116.1(3) . . ?
N1 C5 C4 124.0(3) . . ?
C4 C5 C6 119.9(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
P1 C30 H30A 109.7 . . ?
P1 C30 H30B 109.7 . . ?
N3 C30 P1 110.0(2) . . ?
N3 C30 H30A 109.7 . . ?
N3 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 P1 119.3(3) . . ?
C36 C31 P1 122.1(3) . . ?
C36 C31 C32 118.0(3) . . ?
C7 C8 C19 121.5(3) . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 C19 121.0(3) . . ?
C4 C3 C13 122.9(3) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C13 119.4(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C37 121.2(3) . . ?
C42 C37 P1 116.9(3) . . ?
C38 C37 P1 124.9(3) . . ?
C38 C37 C42 118.2(3) . . ?
C51 C50 P2 119.6(3) . . ?
C51 C50 C55 118.7(3) . . ?
C55 C50 P2 121.7(3) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C4 C11 H11 119.3 . . ?
C12 C11 C4 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C28 C29 N3 117.6(3) . . ?
C28 C29 N4 122.4(3) . . ?
N4 C29 N3 120.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C49 C44 P2 120.8(3) . . ?
C49 C44 C45 118.1(3) . . ?
C45 C44 P2 120.8(3) . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C25 N4 C29 117.1(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.3(3) . . ?
C40 C41 H41 120.3 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.9(4) . . ?
C54 C55 H55 120.1 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
P2 C43 H43A 108.8 . . ?
P2 C43 H43B 108.8 . . ?
N3 C43 P2 113.9(2) . . ?
N3 C43 H43A 108.8 . . ?
N3 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(4) . . ?
C48 C49 H49 119.4 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(4) . . ?
C53 C52 H52 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C28 C27 H27 118.9 . . ?
C26 C27 C28 122.3(4) . . ?
C26 C27 H27 118.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C27 C26 H26 121.3 . . ?
C27 C26 C25 117.4(4) . . ?
C25 C26 H26 121.3 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N4 C25 C26 122.3(4) . . ?
N4 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?

_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 3.582
_oxdiff_exptl_absorpt_empirical_full_min 0.335
####################################################################### 
# 
# 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_zn-567
_database_code_depnum_ccdc_archive 'CCDC 2103706'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br, C55 H44 Cu N4 P2, 2(C H4 O)'
_chemical_formula_sum            'C57 H52 Br Cu N4 O2 P2'
_chemical_formula_weight         1030.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 Br1 C1 H1 N1 P1'
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'
Br Br -0.6763 1.2805 '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      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                   11.90440(10)
_cell_length_b                   19.1935(2)
_cell_length_c                   21.5471(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.9070(10)
_cell_angle_gamma                90
_cell_volume                     4734.71(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46871
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.6220
_cell_measurement_theta_min      4.3200
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64735
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.052
_diffrn_reflns_theta_min         3.866
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  89.00   0.50    0.50    --    0.00  82.00-120.00  240
  2  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00 -90.00  222
  3  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 -30.00  212
  4  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 -60.00  212
  5  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 150.00  212
  6  ω      7.00  69.00   0.50    1.50    --   94.60 -61.00  90.00  124
  7  ω     26.00  70.00   0.50    1.50    --   94.60 -45.00-150.00   88
  8  ω     80.00 106.00   0.50    1.50    --   94.60 -82.00-150.00   52
  9  ω     53.00 125.00   0.50    1.50    --   94.60 -82.00 -60.00  144
 10  ω     48.00  75.00   0.50    1.50    --   94.60 -82.00  60.00   54
 11  ω     12.00 111.00   0.50    1.50    --   94.60 -30.00-150.00  198
 12  ω      7.00  38.00   0.50    1.50    --   94.60 -82.00 -60.00   62
 13  ω      5.00 105.00   0.50    1.50    --   94.60 -61.00 150.00  200
 14  ω     78.00 107.00   0.50    1.50    --   94.60 -82.00   0.00   58
 15  ω     99.00 172.00   0.50    1.50    --   94.60  59.00-164.78  146
 16  ω      6.00 117.00   0.50    1.50    --   94.60 -61.00 -60.00  222
 17  ω    109.00 173.00   0.50    1.50    --   94.60  45.00-180.00  128
 18  ω      6.00 124.00   0.50    1.50    --   94.60 -82.00 150.00  236
 19  ω      6.00  99.00   0.50    1.50    --   94.60 -82.00  90.00  186
 20  ω      6.00  58.00   0.50    1.50    --   94.60 -82.00   0.00  104
 21  ω     95.00 165.00   0.50    1.50    --   94.60  53.00 137.38  140
;
_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      -0.0439965000
_diffrn_orient_matrix_UB_12      0.0550848000
_diffrn_orient_matrix_UB_13      -0.0529946000
_diffrn_orient_matrix_UB_21      0.0211260000
_diffrn_orient_matrix_UB_22      0.0574556000
_diffrn_orient_matrix_UB_23      0.0518202000
_diffrn_orient_matrix_UB_31      0.1255318000
_diffrn_orient_matrix_UB_32      0.0097195000
_diffrn_orient_matrix_UB_33      -0.0055114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                9102
_reflns_number_total             9462
_reflns_odcompleteness_completeness 99.78
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.029
_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)+(0.0674P)²+11.8708P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1259
_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
 O2-C57
 1.43 with sigma of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C36(H36), C40(H40), C8(H8), C41(H41), C11(H11), C32(H32), C30(H30),
 C27(H27), C49(H49), C55(H55), C18(H18), C35(H35), C42(H42), C1(H1), C26(H26),
 C24(H24), C20(H20), C12(H12), C23(H23), C14(H14), C33(H33), C2(H2), C21(H21),
 C45(H45), C46(H46), C29(H29), C22(H22), C51(H51), C17(H17), C34(H34), C48(H48),
  C47(H47), C43(H43), C15(H15), C28(H28), C52(H52), C16(H16), C54(H54), C53(H53)
3.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A), 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
Br1 Br 0.75945(2) 0.30396(2) 0.84690(2) 0.01816(9) Uani 1 1 d . . . . .
Cu1 Cu 0.68744(3) 0.54473(2) 0.69964(2) 0.01184(10) Uani 1 1 d . . . . .
P2 P 0.87650(5) 0.56646(3) 0.72311(3) 0.01150(14) Uani 1 1 d . . . . .
P1 P 0.62316(5) 0.60918(3) 0.77061(3) 0.01172(14) Uani 1 1 d . . . . .
N1 N 0.59912(18) 0.45473(11) 0.66888(10) 0.0126(4) Uani 1 1 d . . . . .
N3 N 0.84347(19) 0.66586(11) 0.81350(10) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.57431(19) 0.58032(11) 0.61474(10) 0.0126(4) Uani 1 1 d . . . . .
N4 N 0.9904(2) 0.60712(13) 0.88701(11) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.5042(2) 0.46417(13) 0.61700(12) 0.0116(5) Uani 1 1 d . . . . .
C4 C 0.4215(2) 0.41131(14) 0.59224(12) 0.0142(5) Uani 1 1 d . . . . .
C39 C 0.8940(2) 0.64534(14) 0.87692(12) 0.0136(5) Uani 1 1 d . . . . .
C37 C 0.9043(2) 0.65285(13) 0.76457(12) 0.0132(5) Uani 1 1 d . . . . .
H37A H 0.9875 0.6571 0.7846 0.016 Uiso 1 1 calc R . . . .
H37B H 0.8826 0.6891 0.7321 0.016 Uiso 1 1 calc R . . . .
C44 C 0.6246(2) 0.56969(14) 0.84775(13) 0.0139(5) Uani 1 1 d . . . . .
C50 C 0.4780(2) 0.64738(14) 0.74147(12) 0.0141(5) Uani 1 1 d . . . . .
C6 C 0.4882(2) 0.53327(13) 0.58923(12) 0.0115(5) Uani 1 1 d . . . . .
C13 C 0.2591(2) 0.64754(14) 0.47620(13) 0.0150(5) Uani 1 1 d . . . . .
C7 C 0.3855(2) 0.54989(13) 0.54091(12) 0.0128(5) Uani 1 1 d . . . . .
C9 C 0.3197(2) 0.42967(14) 0.54183(13) 0.0162(5) Uani 1 1 d . . . . .
H9 H 0.2644 0.3955 0.5250 0.019 Uiso 1 1 calc R . . . .
C36 C 0.9505(2) 0.44610(14) 0.79593(13) 0.0162(5) Uani 1 1 d . . . . .
H36 H 0.8726 0.4325 0.7824 0.019 Uiso 1 1 calc R . . . .
C40 C 0.8470(2) 0.66526(14) 0.92759(13) 0.0169(5) Uani 1 1 d . . . . .
H40 H 0.7818 0.6940 0.9200 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3012(2) 0.49549(14) 0.51785(13) 0.0154(5) Uani 1 1 d . . . . .
H8 H 0.2328 0.5055 0.4860 0.018 Uiso 1 1 calc R . . . .
C38 C 0.7212(2) 0.68612(13) 0.79159(12) 0.0128(5) Uani 1 1 d . . . . .
H38A H 0.7096 0.7160 0.7540 0.015 Uiso 1 1 calc R . . . .
H38B H 0.7009 0.7126 0.8253 0.015 Uiso 1 1 calc R . . . .
C41 C 0.9005(3) 0.64086(15) 0.98883(13) 0.0195(6) Uani 1 1 d . . . . .
H41 H 0.8706 0.6527 1.0230 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3691(2) 0.62079(14) 0.52057(12) 0.0143(5) Uani 1 1 d . . . . .
C11 C 0.4581(2) 0.66736(14) 0.54735(14) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.4506 0.7138 0.5346 0.021 Uiso 1 1 calc R . . . .
C31 C 0.9846(2) 0.50888(14) 0.77413(12) 0.0140(5) Uani 1 1 d . . . . .
C32 C 1.1025(2) 0.52810(15) 0.79436(13) 0.0183(5) Uani 1 1 d . . . . .
H32 H 1.1264 0.5697 0.7799 0.022 Uiso 1 1 calc R . . . .
C3 C 0.4406(2) 0.34458(14) 0.62211(13) 0.0156(5) Uani 1 1 d . . . . .
C25 C 0.9348(2) 0.57966(14) 0.65384(12) 0.0140(5) Uani 1 1 d . . . . .
C30 C 0.9975(2) 0.52628(14) 0.63456(13) 0.0164(5) Uani 1 1 d . . . . .
H30 H 1.0140 0.4857 0.6590 0.020 Uiso 1 1 calc R . . . .
C27 C 0.9494(3) 0.64686(16) 0.56137(13) 0.0204(6) Uani 1 1 d . . . . .
H27 H 0.9341 0.6876 0.5371 0.024 Uiso 1 1 calc R . . . .
C49 C 0.5676(2) 0.59918(15) 0.89014(13) 0.0174(5) Uani 1 1 d . . . . .
H49 H 0.5215 0.6386 0.8780 0.021 Uiso 1 1 calc R . . . .
C19 C 0.3575(2) 0.28546(14) 0.60248(13) 0.0165(5) Uani 1 1 d . . . . .
C55 C 0.4561(2) 0.71854(15) 0.73406(14) 0.0200(6) Uani 1 1 d . . . . .
H55 H 0.5178 0.7499 0.7461 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2012(2) 0.70225(14) 0.49730(14) 0.0174(5) Uani 1 1 d . . . . .
H18 H 0.2321 0.7210 0.5382 0.021 Uiso 1 1 calc R . . . .
C35 C 1.0317(3) 0.40371(16) 0.83767(14) 0.0214(6) Uani 1 1 d . . . . .
H35 H 1.0081 0.3621 0.8523 0.026 Uiso 1 1 calc R . . . .
C42 C 0.9988(3) 0.59873(16) 0.99951(14) 0.0224(6) Uani 1 1 d . . . . .
H42 H 1.0350 0.5809 1.0402 0.027 Uiso 1 1 calc R . . . .
C1 C 0.6144(2) 0.39191(14) 0.69611(13) 0.0169(5) Uani 1 1 d . . . . .
H1 H 0.6783 0.3848 0.7316 0.020 Uiso 1 1 calc R . . . .
C26 C 0.9095(2) 0.63996(15) 0.61610(13) 0.0178(5) Uani 1 1 d . . . . .
H26 H 0.8660 0.6755 0.6276 0.021 Uiso 1 1 calc R . . . .
C24 C 0.3172(2) 0.25169(15) 0.64977(14) 0.0188(5) Uani 1 1 d . . . . .
H24 H 0.3418 0.2666 0.6924 0.023 Uiso 1 1 calc R . . . .
O2 O 0.4740(3) 0.3186(2) 0.82053(15) 0.0567(8) Uani 1 1 d D . . . .
H2A H 0.5438 0.3135 0.8239 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.3218(2) 0.26157(15) 0.53903(14) 0.0188(5) Uani 1 1 d . . . . .
H20 H 0.3489 0.2833 0.5074 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5590(2) 0.64535(14) 0.59330(13) 0.0161(5) Uani 1 1 d . . . . .
H12 H 0.6180 0.6777 0.6096 0.019 Uiso 1 1 calc R . . . .
C23 C 0.2405(2) 0.19591(15) 0.63325(15) 0.0202(6) Uani 1 1 d . . . . .
H23 H 0.2129 0.1741 0.6647 0.024 Uiso 1 1 calc R . . . .
C14 C 0.2120(2) 0.62101(15) 0.41411(13) 0.0179(5) Uani 1 1 d . . . . .
H14 H 0.2494 0.5845 0.3994 0.022 Uiso 1 1 calc R . . . .
C33 C 1.1836(2) 0.48567(17) 0.83570(14) 0.0218(6) Uani 1 1 d . . . . .
H33 H 1.2618 0.4987 0.8488 0.026 Uiso 1 1 calc R . . . .
C2 C 0.5387(2) 0.33633(14) 0.67368(14) 0.0188(6) Uani 1 1 d . . . . .
H2 H 0.5544 0.2931 0.6937 0.023 Uiso 1 1 calc R . . . .
C21 C 0.2457(3) 0.20535(15) 0.52286(15) 0.0215(6) Uani 1 1 d . . . . .
H21 H 0.2221 0.1896 0.4804 0.026 Uiso 1 1 calc R . . . .
C45 C 0.6896(2) 0.50892(14) 0.86591(14) 0.0183(5) Uani 1 1 d . . . . .
H45 H 0.7260 0.4883 0.8375 0.022 Uiso 1 1 calc R . . . .
C46 C 0.7006(3) 0.47888(15) 0.92601(14) 0.0217(6) Uani 1 1 d . . . . .
H46 H 0.7437 0.4382 0.9376 0.026 Uiso 1 1 calc R . . . .
C29 C 1.0356(3) 0.53300(16) 0.57937(14) 0.0202(6) Uani 1 1 d . . . . .
H29 H 1.0771 0.4970 0.5670 0.024 Uiso 1 1 calc R . . . .
C22 C 0.2050(2) 0.17264(15) 0.56997(15) 0.0215(6) Uani 1 1 d . . . . .
H22 H 0.1538 0.1351 0.5590 0.026 Uiso 1 1 calc R . . . .
C51 C 0.3845(2) 0.60115(16) 0.72163(14) 0.0207(6) Uani 1 1 d . . . . .
H51 H 0.3977 0.5534 0.7255 0.025 Uiso 1 1 calc R . . . .
C17 C 0.0977(2) 0.72876(15) 0.45748(15) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.0591 0.7646 0.4722 0.025 Uiso 1 1 calc R . . . .
C34 C 1.1481(3) 0.42357(17) 0.85748(14) 0.0233(6) Uani 1 1 d . . . . .
H34 H 1.2025 0.3952 0.8854 0.028 Uiso 1 1 calc R . . . .
C48 C 0.5799(3) 0.56951(16) 0.95048(14) 0.0203(6) Uani 1 1 d . . . . .
H48 H 0.5430 0.5897 0.9789 0.024 Uiso 1 1 calc R . . . .
C47 C 0.6471(3) 0.50966(16) 0.96854(14) 0.0216(6) Uani 1 1 d . . . . .
H47 H 0.6561 0.4904 1.0092 0.026 Uiso 1 1 calc R . . . .
C43 C 1.0403(3) 0.58462(16) 0.94710(14) 0.0219(6) Uani 1 1 d . . . . .
H43 H 1.1075 0.5577 0.9539 0.026 Uiso 1 1 calc R . . . .
C15 C 0.1099(3) 0.64877(15) 0.37423(14) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.0801 0.6315 0.3326 0.026 Uiso 1 1 calc R . . . .
C28 C 1.0118(2) 0.59321(16) 0.54281(13) 0.0199(6) Uani 1 1 d . . . . .
H28 H 1.0375 0.5978 0.5059 0.024 Uiso 1 1 calc R . . . .
C52 C 0.2716(3) 0.62626(18) 0.69608(15) 0.0255(6) Uani 1 1 d . . . . .
H52 H 0.2097 0.5951 0.6829 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0517(3) 0.70221(15) 0.39621(15) 0.0221(6) Uani 1 1 d . . . . .
H16 H -0.0177 0.7199 0.3698 0.026 Uiso 1 1 calc R . . . .
C54 C 0.3430(3) 0.74324(17) 0.70896(15) 0.0259(6) Uani 1 1 d . . . . .
H54 H 0.3295 0.7910 0.7048 0.031 Uiso 1 1 calc R . . . .
C53 C 0.2505(3) 0.69737(18) 0.69008(15) 0.0256(7) Uani 1 1 d . . . . .
H53 H 0.1748 0.7140 0.6735 0.031 Uiso 1 1 calc R . . . .
C57 C 0.4588(4) 0.3410(3) 0.88149(19) 0.0707(17) Uani 1 1 d D . . . .
H57A H 0.4518 0.3908 0.8817 0.106 Uiso 1 1 calc GR . . . .
H57B H 0.5251 0.3268 0.9157 0.106 Uiso 1 1 calc GR . . . .
H57C H 0.3893 0.3203 0.8878 0.106 Uiso 1 1 calc GR . . . .
O1 O 0.3705(4) 0.4239(4) 0.7464(4) 0.170(4) Uani 1 1 d . . . . .
H1A H 0.3816 0.3910 0.7716 0.255 Uiso 1 1 calc GR . . . .
C56 C 0.2534(7) 0.4191(4) 0.7024(4) 0.093(2) Uani 1 1 d . . . . .
H56A H 0.2543 0.3881 0.6677 0.139 Uiso 1 1 calc GR . . . .
H56B H 0.2284 0.4645 0.6854 0.139 Uiso 1 1 calc GR . . . .
H56C H 0.2005 0.4017 0.7253 0.139 Uiso 1 1 calc GR . . . .


_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 P2 2.2070(7) . ?
Cu1 P1 2.2573(7) . ?
Cu1 N1 2.036(2) . ?
Cu1 N2 2.068(2) . ?
P2 C37 1.869(3) . ?
P2 C31 1.820(3) . ?
P2 C25 1.828(3) . ?
P1 C44 1.823(3) . ?
P1 C50 1.823(3) . ?
P1 C38 1.860(3) . ?
N1 C5 1.367(3) . ?
N1 C1 1.331(3) . ?
N3 C39 1.391(3) . ?
N3 C37 1.455(3) . ?
N3 C38 1.455(3) . ?
N2 C6 1.364(3) . ?
N2 C12 1.326(3) . ?
N4 C39 1.329(4) . ?
N4 C43 1.339(4) . ?
C5 C4 1.412(4) . ?
C5 C6 1.446(3) . ?
C4 C9 1.433(4) . ?
C4 C3 1.423(4) . ?
C39 C40 1.409(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C44 C49 1.398(4) . ?
C44 C45 1.395(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.396(4) . ?
C6 C7 1.408(4) . ?
C13 C10 1.485(4) . ?
C13 C18 1.399(4) . ?
C13 C14 1.397(4) . ?
C7 C8 1.440(4) . ?
C7 C10 1.426(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.360(4) . ?
C36 H36 0.9300 . ?
C36 C31 1.394(4) . ?
C36 C35 1.389(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C8 H8 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(4) . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C31 C32 1.399(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C3 C19 1.488(4) . ?
C3 C2 1.383(4) . ?
C25 C30 1.396(4) . ?
C25 C26 1.399(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(4) . ?
C27 C28 1.391(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.390(4) . ?
C19 C24 1.399(4) . ?
C19 C20 1.393(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.389(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.387(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(4) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.389(4) . ?
O2 H2A 0.8200 . ?
O2 C57 1.440(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C2 H2 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(4) . ?
C22 H22 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(4) . ?
C34 H34 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.393(4) . ?
C47 H47 0.9300 . ?
C43 H43 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.391(4) . ?
C28 H28 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.387(5) . ?
C16 H16 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.381(5) . ?
C53 H53 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O1 H1A 0.8200 . ?
O1 C56 1.458(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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 104.77(3) . . ?
N1 Cu1 P2 129.64(6) . . ?
N1 Cu1 P1 116.40(6) . . ?
N1 Cu1 N2 80.75(9) . . ?
N2 Cu1 P2 121.08(6) . . ?
N2 Cu1 P1 99.13(6) . . ?
C37 P2 Cu1 108.23(8) . . ?
C31 P2 Cu1 122.12(9) . . ?
C31 P2 C37 104.28(12) . . ?
C31 P2 C25 102.31(12) . . ?
C25 P2 Cu1 115.52(8) . . ?
C25 P2 C37 102.14(12) . . ?
C44 P1 Cu1 118.02(9) . . ?
C44 P1 C38 105.09(12) . . ?
C50 P1 Cu1 116.90(9) . . ?
C50 P1 C44 104.61(12) . . ?
C50 P1 C38 103.70(12) . . ?
C38 P1 Cu1 107.05(8) . . ?
C5 N1 Cu1 113.04(17) . . ?
C1 N1 Cu1 128.98(18) . . ?
C1 N1 C5 117.6(2) . . ?
C39 N3 C37 119.8(2) . . ?
C39 N3 C38 121.3(2) . . ?
C38 N3 C37 117.6(2) . . ?
C6 N2 Cu1 111.92(16) . . ?
C12 N2 Cu1 127.81(18) . . ?
C12 N2 C6 117.8(2) . . ?
C39 N4 C43 118.0(2) . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 120.2(2) . . ?
C5 C4 C9 117.8(2) . . ?
C5 C4 C3 117.9(2) . . ?
C3 C4 C9 124.1(2) . . ?
N3 C39 C40 121.8(2) . . ?
N4 C39 N3 116.0(2) . . ?
N4 C39 C40 122.1(2) . . ?
P2 C37 H37A 108.3 . . ?
P2 C37 H37B 108.3 . . ?
N3 C37 P2 116.14(17) . . ?
N3 C37 H37A 108.3 . . ?
N3 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C49 C44 P1 122.9(2) . . ?
C45 C44 P1 118.0(2) . . ?
C45 C44 C49 119.1(2) . . ?
C55 C50 P1 124.4(2) . . ?
C55 C50 C51 118.6(3) . . ?
C51 C50 P1 116.8(2) . . ?
N2 C6 C5 116.2(2) . . ?
N2 C6 C7 123.5(2) . . ?
C7 C6 C5 120.2(2) . . ?
C18 C13 C10 118.4(2) . . ?
C14 C13 C10 122.8(2) . . ?
C14 C13 C18 118.8(3) . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 C10 117.5(2) . . ?
C10 C7 C8 124.2(2) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.1(2) . . ?
C8 C9 H9 118.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.1(3) . . ?
C41 C40 H40 120.9 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
P1 C38 H38A 109.2 . . ?
P1 C38 H38B 109.2 . . ?
N3 C38 P1 111.84(17) . . ?
N3 C38 H38A 109.2 . . ?
N3 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C7 C10 C13 123.4(2) . . ?
C11 C10 C13 118.9(2) . . ?
C11 C10 C7 117.5(2) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C36 C31 P2 120.3(2) . . ?
C36 C31 C32 118.9(3) . . ?
C32 C31 P2 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C4 C3 C19 123.1(2) . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 C19 119.3(2) . . ?
C30 C25 P2 119.7(2) . . ?
C30 C25 C26 118.8(2) . . ?
C26 C25 P2 121.3(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C24 C19 C3 118.7(2) . . ?
C20 C19 C3 122.0(3) . . ?
C20 C19 C24 119.3(3) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C41 C42 H42 121.5 . . ?
C43 C42 C41 117.0(3) . . ?
C43 C42 H42 121.5 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C57 O2 H2A 109.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
N2 C12 C11 122.8(2) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C49 C48 H48 119.9 . . ?
C49 C48 C47 120.3(3) . . ?
C47 C48 H48 119.9 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
N4 C43 C42 124.5(3) . . ?
N4 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
O2 C57 H57A 109.5 . . ?
O2 C57 H57B 109.5 . . ?
O2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 O1 H1A 109.5 . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_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 4.324
_oxdiff_exptl_absorpt_empirical_full_min 0.319
####################################################################### 
# 
# 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_20171208-1
_database_code_depnum_ccdc_archive 'CCDC 2103705'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'I, C55 H44 Cu N4 P2, C H4 O'
_chemical_formula_sum            'C56 H48 Cu I N4 O P2'
_chemical_formula_weight         1045.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H35 N6 P4 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.35360(10)
_cell_length_b                   20.0276(2)
_cell_length_c                   16.8454(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.1090(10)
_cell_angle_gamma                90
_cell_volume                     4830.07(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    132.99(10)
_cell_measurement_theta_max      73.6630
_cell_measurement_theta_min      4.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32120
_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_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_min         3.434
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50    0.50    --    0.00 -37.00-150.00   52
  2  ω    -87.00 -28.00   0.50    0.50    --    0.00 -37.00-150.00  118
  3  ω    -89.00 -19.00   0.50    0.50    --    0.00 -37.00 -90.00  140
  4  ω    -43.00   8.00   0.50    0.50    --    0.00 -37.00 -30.00  102
  5  ω    111.00 181.00   0.50    2.00    --   94.60  61.00  30.00  140
  6  ω     42.00 125.00   0.50    2.00    --   94.60 -82.00 -90.00  166
  7  ω     80.00 107.00   0.50    2.00    --   94.60 -82.00-150.00   54
  8  ω     14.00 111.00   0.50    2.00    --   94.60 -30.00 -60.00  194
  9  ω      5.00 117.00   0.50    2.00    --   94.60 -61.00 -90.00  224
 10  ω     25.00  79.00   0.50    2.00    --   94.60 -45.00 -30.00  108
 11  ω     11.00  77.00   0.50    2.00    --   94.60 -77.00-120.00  132
 12  ω     78.00 182.00   0.50    2.00    --   94.60  30.00 120.00  208
;
_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      0.0132483000
_diffrn_orient_matrix_UB_12      -0.0517383000
_diffrn_orient_matrix_UB_13      -0.0659087000
_diffrn_orient_matrix_UB_21      -0.0064230000
_diffrn_orient_matrix_UB_22      0.0560146000
_diffrn_orient_matrix_UB_23      -0.0628280000
_diffrn_orient_matrix_UB_31      0.1066029000
_diffrn_orient_matrix_UB_32      0.0098474000
_diffrn_orient_matrix_UB_33      0.0110555000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                9126
_reflns_number_total             9504
_reflns_odcompleteness_completeness 99.79
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.052
_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)+(0.0381P)²+8.2746P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0921
_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:
 C1(H1), C8(H8), C11(H11), C14(H14), C2(H2), C12(H12), C9(H9), C30(H30),
 C18(H18), C46(H46), C53(H53), C24(H24), C38(H38), C26(H26), C55(H55), C54(H54),
  C42(H42), C20(H20), C15(H15), C36(H36), C16(H16), C32(H32), C40(H40),
 C51(H51), C21(H21), C47(H47), C17(H17), C23(H23), C39(H39), C52(H52), C33(H33),
  C29(H29), C27(H27), C41(H41), C22(H22), C49(H49), C28(H28), C35(H35),
 C48(H48), C34(H34)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
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
I1 I 0.26879(2) 0.65653(2) 0.18406(2) 0.02943(7) Uani 1 1 d . . . . .
Cu1 Cu 0.49930(3) 0.70867(2) 0.44869(2) 0.02130(9) Uani 1 1 d . . . . .
P2 P 0.57166(4) 0.73654(3) 0.34199(4) 0.01956(13) Uani 1 1 d . . . . .
P1 P 0.38669(4) 0.78713(4) 0.44644(4) 0.02148(14) Uani 1 1 d . . . . .
N1 N 0.54056(15) 0.67761(12) 0.56157(13) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.43158(15) 0.82937(12) 0.29818(14) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.43110(15) 0.61849(12) 0.44839(13) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.48761(16) 0.89391(13) 0.19726(15) 0.0293(5) Uani 1 1 d . . . . .
C5 C 0.49537(17) 0.62102(14) 0.58293(16) 0.0202(5) Uani 1 1 d . . . . .
C45 C 0.43161(18) 0.88996(14) 0.25729(16) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.37933(18) 0.53406(14) 0.54001(16) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.43373(17) 0.59007(13) 0.52202(15) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.31682(18) 0.50750(14) 0.47844(17) 0.0239(6) Uani 1 1 d . . . . .
C25 C 0.40953(19) 0.86618(15) 0.49682(17) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.50518(18) 0.59333(14) 0.65989(16) 0.0228(5) Uani 1 1 d . . . . .
C44 C 0.48368(18) 0.77304(14) 0.26777(16) 0.0214(5) Uani 1 1 d . . . . .
H44A H 0.5153 0.7879 0.2219 0.026 Uiso 1 1 calc R . . . .
H44B H 0.4398 0.7384 0.2499 0.026 Uiso 1 1 calc R . . . .
C1 C 0.59609(19) 0.70722(15) 0.61788(17) 0.0269(6) Uani 1 1 d . . . . .
H1 H 0.6267 0.7461 0.6047 0.032 Uiso 1 1 calc R . . . .
C3 C 0.56585(19) 0.62554(15) 0.71856(16) 0.0245(6) Uani 1 1 d . . . . .
C50 C 0.61958(18) 0.67221(14) 0.27945(16) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.39169(19) 0.50683(14) 0.61878(16) 0.0249(6) Uani 1 1 d . . . . .
H8 H 0.3584 0.4689 0.6313 0.030 Uiso 1 1 calc R . . . .
C11 C 0.31884(19) 0.53576(15) 0.40345(17) 0.0267(6) Uani 1 1 d . . . . .
H11 H 0.2816 0.5181 0.3611 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6085(2) 0.53457(15) 0.81805(17) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.6201 0.5059 0.7765 0.032 Uiso 1 1 calc R . . . .
C2 C 0.61082(19) 0.68315(15) 0.69542(17) 0.0274(6) Uani 1 1 d . . . . .
H2 H 0.6510 0.7058 0.7319 0.033 Uiso 1 1 calc R . . . .
C13 C 0.58055(18) 0.60044(15) 0.80168(16) 0.0240(6) Uani 1 1 d . . . . .
C31 C 0.27855(19) 0.75793(15) 0.48514(17) 0.0257(6) Uani 1 1 d . . . . .
C37 C 0.66521(18) 0.79798(14) 0.35494(17) 0.0233(5) Uani 1 1 d . . . . .
C43 C 0.35098(18) 0.80998(15) 0.34218(16) 0.0248(6) Uani 1 1 d . . . . .
H43A H 0.3196 0.7723 0.3158 0.030 Uiso 1 1 calc R . . . .
H43B H 0.3070 0.8468 0.3418 0.030 Uiso 1 1 calc R . . . .
C12 C 0.37606(19) 0.59042(15) 0.39069(16) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.3758 0.6081 0.3396 0.031 Uiso 1 1 calc R . . . .
C9 C 0.45112(19) 0.53541(15) 0.67571(16) 0.0251(6) Uani 1 1 d . . . . .
H9 H 0.4567 0.5167 0.7264 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3426(2) 0.91706(16) 0.49640(19) 0.0310(6) Uani 1 1 d . . . . .
H30 H 0.2859 0.9121 0.4668 0.037 Uiso 1 1 calc R . . . .
C19 C 0.25038(18) 0.45233(14) 0.49124(17) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.5669(2) 0.64333(16) 0.86494(18) 0.0308(6) Uani 1 1 d . . . . .
H18 H 0.5511 0.6877 0.8550 0.037 Uiso 1 1 calc R . . . .
C46 C 0.3766(2) 0.94466(15) 0.27905(18) 0.0297(6) Uani 1 1 d . . . . .
H46 H 0.3392 0.9415 0.3218 0.036 Uiso 1 1 calc R . . . .
C53 C 0.6916(2) 0.57197(16) 0.18502(19) 0.0350(7) Uani 1 1 d . . . . .
H53 H 0.7158 0.5393 0.1531 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1915(2) 0.45380(17) 0.55407(19) 0.0318(7) Uani 1 1 d . . . . .
H24 H 0.1948 0.4892 0.5898 0.038 Uiso 1 1 calc R . . . .
C38 C 0.6889(2) 0.84157(15) 0.29476(19) 0.0311(7) Uani 1 1 d . . . . .
H38 H 0.6540 0.8416 0.2461 0.037 Uiso 1 1 calc R . . . .
C26 C 0.4944(2) 0.87549(17) 0.54044(18) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.5401 0.8426 0.5401 0.038 Uiso 1 1 calc R . . . .
C55 C 0.5605(2) 0.63425(15) 0.22687(18) 0.0287(6) Uani 1 1 d . . . . .
H55 H 0.4965 0.6420 0.2236 0.034 Uiso 1 1 calc R . . . .
C54 C 0.5971(2) 0.58522(16) 0.17969(18) 0.0319(6) Uani 1 1 d . . . . .
H54 H 0.5575 0.5611 0.1442 0.038 Uiso 1 1 calc R . . . .
C42 C 0.7169(2) 0.80055(17) 0.42813(19) 0.0329(7) Uani 1 1 d . . . . .
H42 H 0.7006 0.7729 0.4693 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2427(2) 0.39927(16) 0.43807(19) 0.0311(6) Uani 1 1 d . . . . .
H20 H 0.2796 0.3987 0.3949 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6191(2) 0.51184(17) 0.89629(18) 0.0318(7) Uani 1 1 d . . . . .
H15 H 0.6380 0.4682 0.9070 0.038 Uiso 1 1 calc R . . . .
C36 C 0.2192(2) 0.71439(17) 0.4412(2) 0.0333(7) Uani 1 1 d . . . . .
H36 H 0.2305 0.7042 0.3888 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6013(2) 0.55460(18) 0.95825(18) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.6059 0.5389 1.0104 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2602(2) 0.77219(17) 0.56358(19) 0.0357(7) Uani 1 1 d . . . . .
H32 H 0.2991 0.8010 0.5938 0.043 Uiso 1 1 calc R . . . .
C40 C 0.8160(2) 0.88544(17) 0.3800(2) 0.0378(7) Uani 1 1 d . . . . .
H40 H 0.8669 0.9140 0.3880 0.045 Uiso 1 1 calc R . . . .
C51 C 0.7151(2) 0.65777(16) 0.2849(2) 0.0325(7) Uani 1 1 d . . . . .
H51 H 0.7556 0.6817 0.3199 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1809(2) 0.34699(17) 0.4482(2) 0.0396(8) Uani 1 1 d . . . . .
H21 H 0.1780 0.3112 0.4130 0.047 Uiso 1 1 calc R . . . .
C47 C 0.3798(2) 1.00262(16) 0.2355(2) 0.0354(7) Uani 1 1 d . . . . .
H47 H 0.3442 1.0393 0.2487 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5768(2) 0.62003(18) 0.94301(18) 0.0359(7) Uani 1 1 d . . . . .
H17 H 0.5668 0.6488 0.9849 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1280(2) 0.40203(19) 0.5630(2) 0.0401(8) Uani 1 1 d . . . . .
H23 H 0.0882 0.4035 0.6041 0.048 Uiso 1 1 calc R . . . .
C39 C 0.7644(2) 0.88490(18) 0.3074(2) 0.0389(8) Uani 1 1 d . . . . .
H39 H 0.7801 0.9135 0.2670 0.047 Uiso 1 1 calc R . . . .
C52 C 0.7497(2) 0.60741(18) 0.2380(2) 0.0391(8) Uani 1 1 d . . . . .
H52 H 0.8132 0.5976 0.2426 0.047 Uiso 1 1 calc R . . . .
C33 C 0.1837(3) 0.74336(19) 0.5967(2) 0.0436(8) Uani 1 1 d . . . . .
H33 H 0.1715 0.7536 0.6488 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3609(2) 0.97493(17) 0.5401(2) 0.0369(7) Uani 1 1 d . . . . .
H29 H 0.3164 1.0088 0.5392 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5120(3) 0.93294(17) 0.5844(2) 0.0404(8) Uani 1 1 d . . . . .
H27 H 0.5690 0.9383 0.6135 0.048 Uiso 1 1 calc R . . . .
C41 C 0.7922(2) 0.84372(19) 0.4406(2) 0.0411(8) Uani 1 1 d . . . . .
H41 H 0.8264 0.8445 0.4896 0.049 Uiso 1 1 calc R . . . .
C22 C 0.1239(2) 0.34859(18) 0.5110(2) 0.0422(9) Uani 1 1 d . . . . .
H22 H 0.0828 0.3136 0.5182 0.051 Uiso 1 1 calc R . . . .
C49 C 0.4883(2) 0.95120(17) 0.1558(2) 0.0385(7) Uani 1 1 d . . . . .
H49 H 0.5265 0.9536 0.1136 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4448(3) 0.98259(18) 0.5850(2) 0.0404(8) Uani 1 1 d . . . . .
H28 H 0.4560 1.0209 0.6154 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1426(2) 0.68591(19) 0.4756(2) 0.0402(8) Uani 1 1 d . . . . .
H35 H 0.1028 0.6574 0.4457 0.048 Uiso 1 1 calc R . . . .
C48 C 0.4358(2) 1.00666(17) 0.1720(2) 0.0409(8) Uani 1 1 d . . . . .
H48 H 0.4380 1.0452 0.1415 0.049 Uiso 1 1 calc R . . . .
C34 C 0.1258(2) 0.69981(19) 0.5532(2) 0.0427(8) Uani 1 1 d . . . . .
H34 H 0.0757 0.6800 0.5762 0.051 Uiso 1 1 calc R . . . .
O1 O 0.0642(3) 0.6809(2) 0.2946(2) 0.0767(10) Uani 1 1 d . . . . .
H1A H 0.1049 0.6687 0.2661 0.115 Uiso 1 1 calc GR . . . .
C56 C -0.0219(4) 0.6829(4) 0.2502(3) 0.094(2) Uani 1 1 d . . . . .
H56A H -0.0171 0.7110 0.2045 0.141 Uiso 1 1 calc GR . . . .
H56B H -0.0686 0.7005 0.2825 0.141 Uiso 1 1 calc GR . . . .
H56C H -0.0392 0.6386 0.2332 0.141 Uiso 1 1 calc GR . . . .


_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 P2 2.2110(7) . ?
Cu1 P1 2.2527(8) . ?
Cu1 N1 2.048(2) . ?
Cu1 N2 2.054(2) . ?
P2 C44 1.862(3) . ?
P2 C50 1.829(3) . ?
P2 C37 1.823(3) . ?
P1 C25 1.815(3) . ?
P1 C31 1.823(3) . ?
P1 C43 1.851(3) . ?
N1 C5 1.367(3) . ?
N1 C1 1.334(4) . ?
N3 C45 1.395(4) . ?
N3 C44 1.466(3) . ?
N3 C43 1.470(3) . ?
N2 C6 1.363(3) . ?
N2 C12 1.332(4) . ?
N4 C45 1.338(4) . ?
N4 C49 1.343(4) . ?
C5 C6 1.446(4) . ?
C5 C4 1.408(4) . ?
C45 C46 1.414(4) . ?
C7 C6 1.412(4) . ?
C7 C10 1.425(4) . ?
C7 C8 1.434(4) . ?
C10 C11 1.387(4) . ?
C10 C19 1.485(4) . ?
C25 C30 1.400(4) . ?
C25 C26 1.390(4) . ?
C4 C3 1.424(4) . ?
C4 C9 1.431(4) . ?
C1 C2 1.394(4) . ?
C3 C2 1.392(4) . ?
C3 C13 1.488(4) . ?
C50 C55 1.405(4) . ?
C50 C51 1.398(4) . ?
C8 C9 1.363(4) . ?
C11 C12 1.394(4) . ?
C14 C13 1.401(4) . ?
C14 C15 1.392(4) . ?
C13 C18 1.393(4) . ?
C31 C36 1.394(4) . ?
C31 C32 1.395(4) . ?
C37 C38 1.398(4) . ?
C37 C42 1.393(4) . ?
C30 C29 1.388(4) . ?
C19 C24 1.401(4) . ?
C19 C20 1.389(4) . ?
C18 C17 1.393(4) . ?
C46 C47 1.376(5) . ?
C53 C54 1.378(5) . ?
C53 C52 1.374(5) . ?
C24 C23 1.396(4) . ?
C38 C39 1.393(4) . ?
C26 C27 1.381(5) . ?
C55 C54 1.390(4) . ?
C42 C41 1.388(4) . ?
C20 C21 1.391(4) . ?
C15 C16 1.388(5) . ?
C36 C35 1.400(4) . ?
C16 C17 1.376(5) . ?
C32 C33 1.391(4) . ?
C40 C39 1.384(5) . ?
C40 C41 1.381(5) . ?
C51 C52 1.395(4) . ?
C21 C22 1.382(6) . ?
C47 C48 1.385(5) . ?
C23 C22 1.381(5) . ?
C33 C34 1.378(5) . ?
C29 C28 1.384(5) . ?
C27 C28 1.386(5) . ?
C49 C48 1.380(5) . ?
C35 C34 1.375(5) . ?
O1 C56 1.399(7) . ?

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 100.87(3) . . ?
N1 Cu1 P2 135.25(7) . . ?
N1 Cu1 P1 112.77(7) . . ?
N1 Cu1 N2 80.86(9) . . ?
N2 Cu1 P2 118.14(7) . . ?
N2 Cu1 P1 105.79(7) . . ?
C44 P2 Cu1 108.03(9) . . ?
C50 P2 Cu1 120.54(9) . . ?
C50 P2 C44 98.90(12) . . ?
C37 P2 Cu1 117.26(9) . . ?
C37 P2 C44 105.89(13) . . ?
C37 P2 C50 103.90(12) . . ?
C25 P1 Cu1 119.69(10) . . ?
C25 P1 C31 104.04(13) . . ?
C25 P1 C43 104.86(14) . . ?
C31 P1 Cu1 113.49(10) . . ?
C31 P1 C43 103.51(13) . . ?
C43 P1 Cu1 109.75(9) . . ?
C5 N1 Cu1 112.66(17) . . ?
C1 N1 Cu1 130.1(2) . . ?
C1 N1 C5 116.9(2) . . ?
C45 N3 C44 118.6(2) . . ?
C45 N3 C43 120.4(2) . . ?
C44 N3 C43 114.4(2) . . ?
C6 N2 Cu1 112.52(17) . . ?
C12 N2 Cu1 129.07(19) . . ?
C12 N2 C6 117.7(2) . . ?
C45 N4 C49 118.0(3) . . ?
N1 C5 C6 116.5(2) . . ?
N1 C5 C4 123.4(2) . . ?
C4 C5 C6 120.0(2) . . ?
N3 C45 C46 121.7(3) . . ?
N4 C45 N3 116.5(2) . . ?
N4 C45 C46 121.8(3) . . ?
C6 C7 C10 118.0(2) . . ?
C6 C7 C8 117.8(2) . . ?
C10 C7 C8 124.1(2) . . ?
N2 C6 C5 116.3(2) . . ?
N2 C6 C7 123.2(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C10 C19 123.3(2) . . ?
C11 C10 C7 117.2(3) . . ?
C11 C10 C19 119.4(2) . . ?
C30 C25 P1 122.1(2) . . ?
C26 C25 P1 119.1(2) . . ?
C26 C25 C30 118.7(3) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C9 118.1(2) . . ?
C3 C4 C9 123.4(3) . . ?
N3 C44 P2 113.95(18) . . ?
N1 C1 C2 123.7(3) . . ?
C4 C3 C13 122.6(3) . . ?
C2 C3 C4 117.0(2) . . ?
C2 C3 C13 120.4(2) . . ?
C55 C50 P2 120.6(2) . . ?
C51 C50 P2 121.0(2) . . ?
C51 C50 C55 118.3(3) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C11 C12 120.8(3) . . ?
C15 C14 C13 120.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C14 C13 C3 121.5(3) . . ?
C18 C13 C3 119.5(3) . . ?
C18 C13 C14 118.9(3) . . ?
C36 C31 P1 120.9(2) . . ?
C36 C31 C32 118.8(3) . . ?
C32 C31 P1 119.8(2) . . ?
C38 C37 P2 123.4(2) . . ?
C42 C37 P2 118.1(2) . . ?
C42 C37 C38 118.5(3) . . ?
N3 C43 P1 111.66(18) . . ?
N2 C12 C11 122.9(3) . . ?
C8 C9 C4 122.0(3) . . ?
C29 C30 C25 120.1(3) . . ?
C24 C19 C10 121.5(3) . . ?
C20 C19 C10 119.8(3) . . ?
C20 C19 C24 118.6(3) . . ?
C17 C18 C13 120.3(3) . . ?
C47 C46 C45 118.3(3) . . ?
C52 C53 C54 119.4(3) . . ?
C23 C24 C19 120.0(3) . . ?
C39 C38 C37 120.3(3) . . ?
C27 C26 C25 121.0(3) . . ?
C54 C55 C50 120.5(3) . . ?
C53 C54 C55 120.6(3) . . ?
C41 C42 C37 121.1(3) . . ?
C19 C20 C21 121.2(3) . . ?
C16 C15 C14 119.8(3) . . ?
C31 C36 C35 120.2(3) . . ?
C17 C16 C15 120.4(3) . . ?
C33 C32 C31 120.2(3) . . ?
C41 C40 C39 120.2(3) . . ?
C52 C51 C50 120.0(3) . . ?
C22 C21 C20 119.6(3) . . ?
C46 C47 C48 120.3(3) . . ?
C16 C17 C18 120.2(3) . . ?
C22 C23 C24 120.4(3) . . ?
C40 C39 C38 120.1(3) . . ?
C53 C52 C51 121.2(3) . . ?
C34 C33 C32 120.8(3) . . ?
C28 C29 C30 120.4(3) . . ?
C26 C27 C28 120.1(3) . . ?
C40 C41 C42 119.7(3) . . ?
C23 C22 C21 120.2(3) . . ?
N4 C49 C48 124.1(3) . . ?
C29 C28 C27 119.7(3) . . ?
C34 C35 C36 120.5(3) . . ?
C49 C48 C47 117.4(3) . . ?
C35 C34 C33 119.5(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 2.166
_oxdiff_exptl_absorpt_empirical_full_min 0.451
