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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_szz-34
_database_code_depnum_ccdc_archive 'CCDC 2091103'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C43 H36 Cu N4 P2'
_chemical_formula_sum            'C43 H36 Br Cu N4 P2'
_chemical_formula_weight         814.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 Br1'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2631(2)
_cell_length_b                   12.6103(3)
_cell_length_c                   13.5574(3)
_cell_angle_alpha                89.5485(16)
_cell_angle_beta                 75.1425(17)
_cell_angle_gamma                88.0660(16)
_cell_volume                     1860.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17225
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      4.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   9.00   0.50    0.50    --    0.00 -19.00 -30.00  196
  2  ω    -89.00  29.00   0.50    0.50    --    0.00 -82.00  90.00  236
  3  ω     39.00  74.00   0.50    0.50    --    0.00  37.00  90.00   70
  4  ω      5.00  84.00   0.50    0.50    --    0.00  37.00 -60.00  158
  5  ω     -7.00  23.00   0.50    0.50    --    0.00  19.00-120.00   60
  6  ω     53.00  80.00   0.50    0.50    --   94.00 -77.00  30.00   54
  7  ω    133.00 183.00   0.50    0.50    --   94.00  43.00 -73.16  100
  8  ω      5.00  72.00   0.50    0.50    --   94.00 -15.00   0.00  134
  9  ω     32.00  90.00   0.50    0.50    --   94.00 -61.00  90.00  116
 10  ω     84.00 117.00   0.50    0.50    --   94.00 -82.00-120.00   66
 11  ω      6.00  35.00   0.50    0.50    --   94.00 -77.00  30.00   58
 12  ω     97.00 122.00   0.50    0.50    --   94.00 -82.00 -90.00   50
 13  ω     52.00 105.00   0.50    0.50    --   94.00 -61.00-120.00  106
 14  ω      5.00 106.00   0.50    0.50    --   94.00 -61.00-180.00  202
 15  ω      5.00 123.00   0.50    0.50    --   94.00 -82.00-180.00  236
 16  ω     86.00 177.00   0.50    0.50    --   94.00  15.00 -90.00  182
 17  ω      7.00  33.00   0.50    0.50    --   94.00 -82.00 -90.00   52
 18  ω     44.00  70.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 19  ω     94.00 120.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 20  ω    107.00 182.00   0.50    0.50    --   94.00  77.00 150.00  150
 21  ω      6.00 121.00   0.50    0.50    --   94.00 -82.00  90.00  230
 22  ω      5.00 123.00   0.50    0.50    --   94.00 -82.00   0.00  236
 23  ω      6.00  94.00   0.50    0.50    --   94.00 -15.00-120.00  176
;
_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      -0.0163806000
_diffrn_orient_matrix_UB_12      0.0491298000
_diffrn_orient_matrix_UB_13      -0.1002662000
_diffrn_orient_matrix_UB_21      -0.0502666000
_diffrn_orient_matrix_UB_22      0.1039220000
_diffrn_orient_matrix_UB_23      0.0568109000
_diffrn_orient_matrix_UB_31      0.1313467000
_diffrn_orient_matrix_UB_32      0.0415728000
_diffrn_orient_matrix_UB_33      -0.0232441000
_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                6263
_reflns_number_total             6551
_reflns_odcompleteness_completeness 99.64
_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         0.747
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.058
_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)+(0.0710P)²+1.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1108
_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:
 C18(H18A,H18B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C43(H43), C37(H37), C1(H1), C11(H11), C23(H23), C8(H8), C9(H9),
 C3(H3), C16(H16), C24(H24), C2(H2), C12(H12), C39(H39), C36(H36), C20(H20),
 C42(H42), C13(H13), C40(H40), C33(H33), C35(H35), C29(H29), C30(H30), C41(H41),
  C15(H15), C14(H14), C26(H26), C28(H28), C22(H22), C34(H34), C21(H21), C27(H27)
;
_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 1.16951(2) 0.69314(2) 0.25163(2) 0.03407(11) Uani 1 1 d . . . . .
Cu1 Cu 0.69562(3) 0.73795(2) 0.32051(2) 0.02265(11) Uani 1 1 d . . . . .
P2 P 0.77198(5) 0.66305(4) 0.16711(4) 0.02153(14) Uani 1 1 d . . . . .
P1 P 0.74681(5) 0.90719(4) 0.29869(4) 0.02236(14) Uani 1 1 d . . . . .
N2 N 0.52934(17) 0.70531(14) 0.42018(15) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.88015(18) 0.85512(15) 0.10447(14) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.76046(17) 0.67388(15) 0.43786(15) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.85531(19) 0.85454(18) -0.05951(16) 0.0325(5) Uani 1 1 d . . . . .
C5 C 0.6686(2) 0.63392(17) 0.51247(17) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.5450(2) 0.65032(17) 0.50318(17) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.4473(2) 0.60982(18) 0.57777(18) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.85699(19) 0.91132(19) 0.02272(17) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.6753(2) 0.65544(18) 0.07809(18) 0.0253(5) Uani 1 1 d . . . . .
C4 C 0.6901(2) 0.57692(18) 0.59662(19) 0.0295(5) Uani 1 1 d . . . . .
C38 C 0.8369(2) 0.52724(18) 0.16348(17) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.4149(2) 0.72204(19) 0.4120(2) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.4028 0.7600 0.3561 0.036 Uiso 1 1 calc R . . . .
C43 C 0.9310(2) 0.5056(2) 0.2113(2) 0.0320(5) Uani 1 1 d . . . . .
H43 H 0.9664 0.5607 0.2375 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6407(2) 0.99477(18) 0.25347(18) 0.0262(5) Uani 1 1 d . . . . .
C37 C 0.5482(2) 0.66815(18) 0.1145(2) 0.0282(5) Uani 1 1 d . . . . .
H37 H 0.5140 0.6842 0.1830 0.034 Uiso 1 1 calc R . . . .
C1 C 0.8749(2) 0.6635(2) 0.4472(2) 0.0324(5) Uani 1 1 d . . . . .
H1 H 0.9382 0.6924 0.3972 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5894(3) 0.53263(19) 0.66855(19) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.6037 0.4921 0.7222 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4990(2) 1.0117(2) 0.1464(2) 0.0370(6) Uani 1 1 d . . . . .
H23 H 0.4589 0.9814 0.1021 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8924(2) 0.90866(18) 0.19547(17) 0.0246(5) Uani 1 1 d . . . . .
H18A H 0.9145 0.9815 0.1789 0.030 Uiso 1 1 calc R . . . .
H18B H 0.9578 0.8740 0.2195 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7835(2) 0.97850(18) 0.40279(18) 0.0284(5) Uani 1 1 d . . . . .
C31 C 0.9061(2) 0.74107(18) 0.09835(17) 0.0238(5) Uani 1 1 d . . . . .
H31A H 0.9750 0.7247 0.1272 0.029 Uiso 1 1 calc R . . . .
H31B H 0.9298 0.7198 0.0272 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3280(2) 0.6290(2) 0.5666(2) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.2605 0.6040 0.6149 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3121(2) 0.6851(2) 0.4837(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.2336 0.6985 0.4752 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8130(3) 0.5649(2) 0.6025(2) 0.0368(6) Uani 1 1 d . . . . .
H3 H 0.8320 0.5262 0.6555 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8366(2) 1.0219(2) 0.02603(19) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.8390 1.0602 0.0838 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5779(2) 0.9501(2) 0.18843(19) 0.0290(5) Uani 1 1 d . . . . .
H24 H 0.5892 0.8781 0.1731 0.035 Uiso 1 1 calc R . . . .
C2 C 0.9033(3) 0.6104(2) 0.5299(2) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.9841 0.6064 0.5352 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4738(3) 0.5484(2) 0.66020(19) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.4094 0.5191 0.7087 0.042 Uiso 1 1 calc R . . . .
C39 C 0.7866(2) 0.4429(2) 0.1242(2) 0.0343(6) Uani 1 1 d . . . . .
H39 H 0.7254 0.4562 0.0906 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4722(2) 0.6570(2) 0.0495(2) 0.0378(6) Uani 1 1 d . . . . .
H36 H 0.3875 0.6655 0.0742 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6201(3) 1.1021(2) 0.2783(2) 0.0370(6) Uani 1 1 d . . . . .
H20 H 0.6599 1.1328 0.3227 0.044 Uiso 1 1 calc R . . . .
C42 C 0.9718(3) 0.4011(2) 0.2196(2) 0.0391(6) Uani 1 1 d . . . . .
H42 H 1.0354 0.3871 0.2506 0.047 Uiso 1 1 calc R . . . .
C13 C 0.8314(3) 0.9070(3) -0.1398(2) 0.0405(6) Uani 1 1 d . . . . .
H13 H 0.8296 0.8676 -0.1971 0.049 Uiso 1 1 calc R . . . .
C40 C 0.8270(3) 0.3392(2) 0.1348(3) 0.0438(7) Uani 1 1 d . . . . .
H40 H 0.7914 0.2835 0.1094 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7243(2) 0.6321(2) -0.0241(2) 0.0359(6) Uani 1 1 d . . . . .
H33 H 0.8090 0.6242 -0.0496 0.043 Uiso 1 1 calc R . . . .
C35 C 0.5231(3) 0.6332(2) -0.0519(2) 0.0417(7) Uani 1 1 d . . . . .
H35 H 0.4725 0.6256 -0.0957 0.050 Uiso 1 1 calc R . . . .
C29 C 0.9036(3) 1.0961(2) 0.4739(3) 0.0461(7) Uani 1 1 d . . . . .
H29 H 0.9695 1.1408 0.4648 0.055 Uiso 1 1 calc R . . . .
C30 C 0.8813(3) 1.0462(2) 0.3896(2) 0.0360(6) Uani 1 1 d . . . . .
H30 H 0.9316 1.0581 0.3247 0.043 Uiso 1 1 calc R . . . .
C41 C 0.9193(3) 0.3183(2) 0.1827(2) 0.0421(7) Uani 1 1 d . . . . .
H41 H 0.9460 0.2488 0.1900 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8132(2) 1.0726(2) -0.0574(2) 0.0379(6) Uani 1 1 d . . . . .
H15 H 0.7998 1.1458 -0.0565 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8095(2) 1.0146(3) -0.1425(2) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.7929 1.0473 -0.1995 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7104(3) 0.9614(2) 0.5008(2) 0.0439(7) Uani 1 1 d . . . . .
H26 H 0.6459 0.9150 0.5109 0.053 Uiso 1 1 calc R . . . .
C28 C 0.8304(3) 1.0804(2) 0.5698(2) 0.0493(8) Uani 1 1 d . . . . .
H28 H 0.8460 1.1147 0.6254 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4801(3) 1.1185(2) 0.1706(3) 0.0467(7) Uani 1 1 d . . . . .
H22 H 0.4274 1.1601 0.1425 0.056 Uiso 1 1 calc R . . . .
C34 C 0.6487(3) 0.6205(3) -0.0887(2) 0.0436(7) Uani 1 1 d . . . . .
H34 H 0.6826 0.6041 -0.1571 0.052 Uiso 1 1 calc R . . . .
C21 C 0.5398(3) 1.1632(2) 0.2365(3) 0.0499(8) Uani 1 1 d . . . . .
H21 H 0.5263 1.2348 0.2531 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7334(4) 1.0135(3) 0.5836(2) 0.0554(9) Uani 1 1 d . . . . .
H27 H 0.6830 1.0031 0.6487 0.066 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 P2 2.2396(6) . ?
Cu1 P1 2.2271(6) . ?
Cu1 N2 2.0611(19) . ?
Cu1 N1 2.062(2) . ?
P2 C32 1.826(2) . ?
P2 C38 1.835(2) . ?
P2 C31 1.866(2) . ?
P1 C19 1.817(2) . ?
P1 C18 1.863(2) . ?
P1 C25 1.821(2) . ?
N2 C6 1.364(3) . ?
N2 C10 1.331(3) . ?
N4 C17 1.386(3) . ?
N4 C18 1.450(3) . ?
N4 C31 1.457(3) . ?
N1 C5 1.355(3) . ?
N1 C1 1.329(3) . ?
N3 C17 1.334(3) . ?
N3 C13 1.350(3) . ?
C5 C6 1.438(3) . ?
C5 C4 1.412(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.403(4) . ?
C7 C12 1.442(4) . ?
C17 C16 1.405(3) . ?
C32 C37 1.394(3) . ?
C32 C33 1.384(4) . ?
C4 C11 1.420(4) . ?
C4 C3 1.410(4) . ?
C38 C43 1.395(4) . ?
C38 C39 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.399(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.394(4) . ?
C19 C24 1.396(3) . ?
C19 C20 1.394(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.388(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.344(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C23 C22 1.385(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C25 C30 1.391(4) . ?
C25 C26 1.391(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.361(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(4) . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C29 C28 1.366(5) . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(5) . ?
C34 H34 0.9300 . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 104.71(2) . . ?
N2 Cu1 P2 125.66(6) . . ?
N2 Cu1 P1 117.72(5) . . ?
N2 Cu1 N1 81.46(8) . . ?
N1 Cu1 P2 115.68(6) . . ?
N1 Cu1 P1 109.44(6) . . ?
C32 P2 Cu1 119.62(8) . . ?
C32 P2 C38 102.21(11) . . ?
C32 P2 C31 104.82(10) . . ?
C38 P2 Cu1 117.59(8) . . ?
C38 P2 C31 103.14(10) . . ?
C31 P2 Cu1 107.67(7) . . ?
C19 P1 Cu1 115.97(8) . . ?
C19 P1 C18 104.75(10) . . ?
C19 P1 C25 105.38(11) . . ?
C18 P1 Cu1 106.26(8) . . ?
C25 P1 Cu1 119.32(8) . . ?
C25 P1 C18 103.56(11) . . ?
C6 N2 Cu1 111.42(14) . . ?
C10 N2 Cu1 130.75(17) . . ?
C10 N2 C6 117.6(2) . . ?
C17 N4 C18 121.42(19) . . ?
C17 N4 C31 121.31(19) . . ?
C18 N4 C31 116.96(18) . . ?
C5 N1 Cu1 111.66(15) . . ?
C1 N1 Cu1 129.84(17) . . ?
C1 N1 C5 118.4(2) . . ?
C17 N3 C13 117.6(2) . . ?
N1 C5 C6 117.5(2) . . ?
N1 C5 C4 122.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
N2 C6 C5 117.39(19) . . ?
N2 C6 C7 123.0(2) . . ?
C7 C6 C5 119.6(2) . . ?
C6 C7 C8 117.7(2) . . ?
C6 C7 C12 118.8(2) . . ?
C8 C7 C12 123.4(2) . . ?
N4 C17 C16 122.0(2) . . ?
N3 C17 N4 116.3(2) . . ?
N3 C17 C16 121.8(2) . . ?
C37 C32 P2 119.40(18) . . ?
C33 C32 P2 121.73(19) . . ?
C33 C32 C37 118.8(2) . . ?
C5 C4 C11 119.3(2) . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C11 123.5(2) . . ?
C43 C38 P2 119.03(18) . . ?
C39 C38 P2 122.02(19) . . ?
C39 C38 C43 118.6(2) . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 122.9(2) . . ?
C9 C10 H10 118.5 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C24 C19 P1 116.62(18) . . ?
C20 C19 P1 124.38(19) . . ?
C20 C19 C24 119.0(2) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 119.0 . . ?
C4 C11 H11 119.5 . . ?
C12 C11 C4 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
P1 C18 H18A 109.3 . . ?
P1 C18 H18B 109.3 . . ?
N4 C18 P1 111.47(15) . . ?
N4 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C30 C25 P1 123.7(2) . . ?
C30 C25 C26 119.0(2) . . ?
C26 C25 P1 117.3(2) . . ?
P2 C31 H31A 109.0 . . ?
P2 C31 H31B 109.0 . . ?
N4 C31 P2 112.76(15) . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
N3 C13 H13 117.8 . . ?
N3 C13 C14 124.3(3) . . ?
C14 C13 H13 117.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?


_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 2.184
_oxdiff_exptl_absorpt_empirical_full_min 0.434
####################################################################### 
# 
# 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_7796
_database_code_depnum_ccdc_archive 'CCDC 2174893'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_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         'C43 H36 Cu N4 P2, Cl'
_chemical_formula_sum            'C43 H36 Cl Cu N4 P2'
_chemical_formula_weight         769.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1563(6)
_cell_length_b                   12.5587(5)
_cell_length_c                   13.4460(8)
_cell_angle_alpha                88.946(4)
_cell_angle_beta                 75.334(5)
_cell_angle_gamma                87.123(4)
_cell_volume                     1820.20(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    114.95(10)
_cell_measurement_theta_max      28.0110
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.224
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      114.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   66.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   60.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   83.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   53.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -99.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   28.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -57.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   43.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000    0.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0239283000
_diffrn_orient_matrix_UB_12      0.0074060000
_diffrn_orient_matrix_UB_13      0.0433591000
_diffrn_orient_matrix_UB_21      0.0317592000
_diffrn_orient_matrix_UB_22      0.0447167000
_diffrn_orient_matrix_UB_23      -0.0244355000
_diffrn_orient_matrix_UB_31      -0.0524159000
_diffrn_orient_matrix_UB_32      0.0338168000
_diffrn_orient_matrix_UB_33      0.0222788000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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                5626
_reflns_number_total             6974
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.043
_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)+(0.0347P)²+0.3349P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0987
_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:
 C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C16(H16), C43(H43), C4(H4), C41(H41), C37(H37), C31(H31),
 C21(H21), C10(H10), C17(H17), C33(H33), C27(H27), C25(H25), C32(H32), C1(H1),
 C13(H13), C42(H42), C9(H9), C22(H22), C30(H30), C18(H18), C29(H29), C34(H34),
 C19(H19), C11(H11), C12(H12), C23(H23), C2(H2), C38(H38), C24(H24), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19941(3) 0.24047(2) 0.32616(3) 0.01816(10) Uani 1 1 d . . . . .
P1 P 0.27451(6) 0.16637(5) 0.17128(5) 0.01682(16) Uani 1 1 d . . . . .
P2 P 0.24988(6) 0.41004(5) 0.30378(5) 0.01734(16) Uani 1 1 d . . . . .
N4 N 0.26405(19) 0.17368(16) 0.44348(17) 0.0182(5) Uani 1 1 d . . . . .
N3 N 0.03087(19) 0.20695(16) 0.42467(17) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.3407(2) 0.0297(2) 0.1660(2) 0.0181(6) Uani 1 1 d . . . . .
N1 N 0.38150(19) 0.35837(16) 0.10763(17) 0.0184(5) Uani 1 1 d . . . . .
C15 C 0.4388(2) 0.0048(2) 0.2107(2) 0.0231(6) Uani 1 1 d . . . . .
H15 H 0.4776 0.0602 0.2363 0.028 Uiso 1 1 calc R . . . .
N2 N 0.35263(19) 0.36177(18) -0.05686(18) 0.0242(5) Uani 1 1 d . . . . .
C40 C 0.1942(3) 0.0729(2) 0.6011(2) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.1725(2) 0.1612(2) 0.0854(2) 0.0189(6) Uani 1 1 d . . . . .
C26 C 0.2878(2) 0.4813(2) 0.4070(2) 0.0192(6) Uani 1 1 d . . . . .
C39 C 0.1720(2) 0.13184(19) 0.5183(2) 0.0178(6) Uani 1 1 d . . . . .
C36 C 0.0470(2) 0.14926(19) 0.5074(2) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.1411(2) 0.4980(2) 0.2574(2) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.3958(2) 0.4101(2) 0.1993(2) 0.0184(6) Uani 1 1 d . . . . .
H7A H 0.4192 0.4845 0.1824 0.022 Uiso 1 1 calc R . . . .
H7B H 0.4634 0.3725 0.2235 0.022 Uiso 1 1 calc R . . . .
C5 C 0.3563(2) 0.4171(2) 0.0262(2) 0.0184(6) Uani 1 1 d . . . . .
C3 C 0.3111(2) 0.5812(2) -0.0527(2) 0.0277(7) Uani 1 1 d . . . . .
H3 H 0.2977 0.6565 -0.0512 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4798(2) -0.1001(2) 0.2178(2) 0.0264(7) Uani 1 1 d . . . . .
H16 H 0.5470 -0.1161 0.2480 0.032 Uiso 1 1 calc R . . . .
C43 C 0.3795(2) 0.1620(2) 0.4546(2) 0.0239(6) Uani 1 1 d . . . . .
H43 H 0.4445 0.1924 0.4041 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3364(2) 0.5283(2) 0.0305(2) 0.0221(6) Uani 1 1 d . . . . .
H4 H 0.3403 0.5664 0.0899 0.026 Uiso 1 1 calc R . . . .
C41 C 0.3174(3) 0.0594(2) 0.6086(2) 0.0283(7) Uani 1 1 d . . . . .
H41 H 0.3370 0.0177 0.6625 0.034 Uiso 1 1 calc R . . . .
C37 C -0.0246(3) 0.0430(2) 0.6632(2) 0.0293(7) Uani 1 1 d . . . . .
H37 H -0.0907 0.0120 0.7121 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3840(3) 0.5519(2) 0.3918(2) 0.0256(7) Uani 1 1 d . . . . .
H31 H 0.4330 0.5651 0.3243 0.031 Uiso 1 1 calc R . . . .
C21 C 0.0794(2) 0.4535(2) 0.1913(2) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.0926 0.3797 0.1756 0.026 Uiso 1 1 calc R . . . .
C10 C -0.0361(3) 0.1607(2) 0.0638(2) 0.0279(7) Uani 1 1 d . . . . .
H10 H -0.1231 0.1684 0.0922 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4247(3) -0.1823(2) 0.1814(2) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.4525 -0.2543 0.1877 0.035 Uiso 1 1 calc R . . . .
C33 C -0.1879(3) 0.1840(2) 0.4857(3) 0.0298(7) Uani 1 1 d . . . . .
H33 H -0.2688 0.1973 0.4760 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4086(2) 0.24358(19) 0.0998(2) 0.0195(6) Uani 1 1 d . . . . .
H6A H 0.4812 0.2252 0.1276 0.023 Uiso 1 1 calc R . . . .
H6B H 0.4304 0.2229 0.0265 0.023 Uiso 1 1 calc R . . . .
C27 C 0.2186(3) 0.4631(2) 0.5066(2) 0.0298(7) Uani 1 1 d . . . . .
H27 H 0.1545 0.4139 0.5185 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1183(3) 0.6055(2) 0.2821(2) 0.0277(7) Uani 1 1 d . . . . .
H25 H 0.1588 0.6370 0.3276 0.033 Uiso 1 1 calc R . . . .
C32 C -0.0848(2) 0.2242(2) 0.4153(2) 0.0243(7) Uani 1 1 d . . . . .
H32 H -0.0977 0.2654 0.3586 0.029 Uiso 1 1 calc R . . . .
C1 C 0.3266(2) 0.4171(2) -0.1366(2) 0.0289(7) Uani 1 1 d . . . . .
H1 H 0.3230 0.3781 -0.1956 0.035 Uiso 1 1 calc R . . . .
C35 C -0.0513(2) 0.1060(2) 0.5814(2) 0.0231(7) Uani 1 1 d . . . . .
C13 C 0.2180(3) 0.1382(2) -0.0188(2) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.3049 0.1305 -0.0477 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4090(3) 0.1075(2) 0.5365(2) 0.0275(7) Uani 1 1 d . . . . .
H42 H 0.4921 0.1034 0.5427 0.033 Uiso 1 1 calc R . . . .
C9 C 0.0449(2) 0.1723(2) 0.1258(2) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.0127 0.1880 0.1967 0.026 Uiso 1 1 calc R . . . .
C22 C -0.0005(2) 0.5150(2) 0.1482(2) 0.0270(7) Uani 1 1 d . . . . .
H22 H -0.0407 0.4839 0.1022 0.032 Uiso 1 1 calc R . . . .
C30 C 0.4081(3) 0.6025(2) 0.4748(2) 0.0315(7) Uani 1 1 d . . . . .
H30 H 0.4744 0.6495 0.4639 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3286(3) -0.1582(2) 0.1360(2) 0.0282(7) Uani 1 1 d . . . . .
H18 H 0.2901 -0.2139 0.1107 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3370(3) 0.5854(2) 0.5726(2) 0.0330(7) Uani 1 1 d . . . . .
H29 H 0.3531 0.6214 0.6291 0.040 Uiso 1 1 calc R . . . .
C34 C -0.1716(3) 0.1261(2) 0.5680(2) 0.0283(7) Uani 1 1 d . . . . .
H34 H -0.2412 0.0991 0.6163 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2881(2) -0.0539(2) 0.1271(2) 0.0230(6) Uani 1 1 d . . . . .
H19 H 0.2234 -0.0385 0.0941 0.028 Uiso 1 1 calc R . . . .
C11 C 0.0102(3) 0.1380(2) -0.0387(3) 0.0333(8) Uani 1 1 d . . . . .
H11 H -0.0449 0.1302 -0.0814 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1375(3) 0.1265(2) -0.0800(2) 0.0318(7) Uani 1 1 d . . . . .
H12 H 0.1692 0.1105 -0.1509 0.038 Uiso 1 1 calc R . . . .
C23 C -0.0220(3) 0.6217(2) 0.1719(3) 0.0330(8) Uani 1 1 d . . . . .
H23 H -0.0762 0.6647 0.1419 0.040 Uiso 1 1 calc R . . . .
C2 C 0.3052(2) 0.5251(2) -0.1384(2) 0.0315(7) Uani 1 1 d . . . . .
H2 H 0.2869 0.5601 -0.1963 0.038 Uiso 1 1 calc R . . . .
C38 C 0.0920(3) 0.0264(2) 0.6729(2) 0.0286(7) Uani 1 1 d . . . . .
H38 H 0.1069 -0.0165 0.7279 0.034 Uiso 1 1 calc R . . . .
C24 C 0.0365(3) 0.6661(2) 0.2402(3) 0.0353(8) Uani 1 1 d . . . . .
H24 H 0.0199 0.7392 0.2582 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2419(3) 0.5154(2) 0.5886(2) 0.0363(8) Uani 1 1 d . . . . .
H28 H 0.1924 0.5034 0.6561 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 0.65755(6) 0.19575(5) 0.25690(6) 0.02825(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2393(8) . ?
Cu1 P2 2.2256(7) . ?
Cu1 N4 2.044(2) . ?
Cu1 N3 2.065(2) . ?
P1 C14 1.829(3) . ?
P1 C8 1.819(3) . ?
P1 C6 1.867(2) . ?
P2 C26 1.813(3) . ?
P2 C20 1.819(3) . ?
P2 C7 1.861(3) . ?
N4 C39 1.362(3) . ?
N4 C43 1.334(3) . ?
N3 C36 1.361(3) . ?
N3 C32 1.335(3) . ?
C14 C15 1.396(4) . ?
C14 C19 1.399(3) . ?
N1 C7 1.451(3) . ?
N1 C5 1.388(3) . ?
N1 C6 1.458(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
N2 C5 1.337(3) . ?
N2 C1 1.351(4) . ?
C40 C39 1.392(4) . ?
C40 C41 1.405(4) . ?
C40 C38 1.436(4) . ?
C8 C13 1.394(4) . ?
C8 C9 1.390(3) . ?
C26 C31 1.399(3) . ?
C26 C27 1.388(4) . ?
C39 C36 1.444(4) . ?
C36 C35 1.405(3) . ?
C20 C21 1.393(4) . ?
C20 C25 1.392(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C3 C2 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(4) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.375(4) . ?
C37 H37 0.9500 . ?
C37 C35 1.427(4) . ?
C37 C38 1.345(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(4) . ?
C10 C11 1.374(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(4) . ?
C33 C34 1.358(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(4) . ?
C32 H32 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.366(4) . ?
C35 C34 1.408(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(4) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(4) . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?

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 104.61(3) . . ?
N4 Cu1 P1 116.04(6) . . ?
N4 Cu1 P2 110.12(6) . . ?
N4 Cu1 N3 81.71(9) . . ?
N3 Cu1 P1 124.30(6) . . ?
N3 Cu1 P2 118.32(6) . . ?
C14 P1 Cu1 117.94(9) . . ?
C14 P1 C6 102.90(11) . . ?
C8 P1 Cu1 118.44(9) . . ?
C8 P1 C14 102.31(12) . . ?
C8 P1 C6 105.30(12) . . ?
C6 P1 Cu1 108.26(9) . . ?
C26 P2 Cu1 119.93(9) . . ?
C26 P2 C20 105.77(12) . . ?
C26 P2 C7 103.52(11) . . ?
C20 P2 Cu1 115.33(8) . . ?
C20 P2 C7 104.76(12) . . ?
C7 P2 Cu1 105.90(8) . . ?
C39 N4 Cu1 112.26(17) . . ?
C43 N4 Cu1 130.28(18) . . ?
C43 N4 C39 117.4(2) . . ?
C36 N3 Cu1 111.05(17) . . ?
C32 N3 Cu1 131.0(2) . . ?
C32 N3 C36 117.7(2) . . ?
C15 C14 P1 119.81(19) . . ?
C15 C14 C19 118.1(2) . . ?
C19 C14 P1 121.8(2) . . ?
C7 N1 C6 117.1(2) . . ?
C5 N1 C7 121.3(2) . . ?
C5 N1 C6 121.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C5 N2 C1 117.3(2) . . ?
C39 C40 C41 117.9(2) . . ?
C39 C40 C38 119.2(3) . . ?
C41 C40 C38 122.9(3) . . ?
C13 C8 P1 121.8(2) . . ?
C9 C8 P1 119.2(2) . . ?
C9 C8 C13 118.8(3) . . ?
C31 C26 P2 123.6(2) . . ?
C27 C26 P2 117.9(2) . . ?
C27 C26 C31 118.5(3) . . ?
N4 C39 C40 123.1(2) . . ?
N4 C39 C36 116.7(2) . . ?
C40 C39 C36 120.2(2) . . ?
N3 C36 C39 117.7(2) . . ?
N3 C36 C35 123.3(2) . . ?
C35 C36 C39 119.1(3) . . ?
C21 C20 P2 116.7(2) . . ?
C25 C20 P2 124.3(2) . . ?
C25 C20 C21 119.0(3) . . ?
P2 C7 H7A 109.4 . . ?
P2 C7 H7B 109.4 . . ?
N1 C7 P2 111.38(16) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C5 C4 122.0(2) . . ?
N2 C5 N1 116.2(2) . . ?
N2 C5 C4 121.7(3) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
N4 C43 H43 118.5 . . ?
N4 C43 C42 123.1(3) . . ?
C42 C43 H43 118.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C35 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C35 121.7(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.7(3) . . ?
P1 C6 H6A 109.2 . . ?
P1 C6 H6B 109.2 . . ?
N1 C6 P1 112.19(17) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
N3 C32 C33 122.6(3) . . ?
N3 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
N2 C1 H1 117.7 . . ?
N2 C1 C2 124.6(3) . . ?
C2 C1 H1 117.7 . . ?
C36 C35 C37 119.1(3) . . ?
C36 C35 C34 116.9(3) . . ?
C34 C35 C37 123.9(3) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C3 C2 H2 121.3 . . ?
C1 C2 C3 117.4(3) . . ?
C1 C2 H2 121.3 . . ?
C40 C38 H38 119.7 . . ?
C37 C38 C40 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C14 C15 -57.6(2) . . . . ?
Cu1 P1 C14 C19 116.0(2) . . . . ?
Cu1 P1 C8 C13 165.87(19) . . . . ?
Cu1 P1 C8 C9 -19.2(2) . . . . ?
Cu1 P1 C6 N1 -45.8(2) . . . . ?
Cu1 P2 C26 C31 139.5(2) . . . . ?
Cu1 P2 C26 C27 -39.3(3) . . . . ?
Cu1 P2 C20 C21 -33.0(2) . . . . ?
Cu1 P2 C20 C25 148.3(2) . . . . ?
Cu1 P2 C7 N1 54.8(2) . . . . ?
Cu1 N4 C39 C40 173.5(2) . . . . ?
Cu1 N4 C39 C36 -5.2(3) . . . . ?
Cu1 N4 C43 C42 -175.2(2) . . . . ?
Cu1 N3 C36 C39 6.4(3) . . . . ?
Cu1 N3 C36 C35 -173.25(19) . . . . ?
Cu1 N3 C32 C33 172.07(19) . . . . ?
P1 C14 C15 C16 172.4(2) . . . . ?
P1 C14 C19 C18 -171.3(2) . . . . ?
P1 C8 C13 C12 174.8(2) . . . . ?
P1 C8 C9 C10 -175.1(2) . . . . ?
P2 C26 C31 C30 -179.3(2) . . . . ?
P2 C26 C27 C28 -179.4(2) . . . . ?
P2 C20 C21 C22 -176.9(2) . . . . ?
P2 C20 C25 C24 178.0(2) . . . . ?
N4 C39 C36 N3 -0.9(3) . . . . ?
N4 C39 C36 C35 178.7(2) . . . . ?
N4 C43 C42 C41 2.4(4) . . . . ?
N3 C36 C35 C37 177.5(2) . . . . ?
N3 C36 C35 C34 -1.0(4) . . . . ?
C14 P1 C8 C13 -62.6(2) . . . . ?
C14 P1 C8 C9 112.4(2) . . . . ?
C14 P1 C6 N1 -171.41(19) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
N1 C5 C4 C3 -179.6(2) . . . . ?
C15 C14 C19 C18 2.4(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
N2 C5 C4 C3 0.7(4) . . . . ?
N2 C1 C2 C3 0.3(4) . . . . ?
C40 C39 C36 N3 -179.6(2) . . . . ?
C40 C39 C36 C35 0.0(4) . . . . ?
C40 C41 C42 C43 -4.3(4) . . . . ?
C8 P1 C14 C15 170.5(2) . . . . ?
C8 P1 C14 C19 -15.9(2) . . . . ?
C8 P1 C6 N1 81.8(2) . . . . ?
C8 C13 C12 C11 0.3(4) . . . . ?
C26 P2 C20 C21 -168.0(2) . . . . ?
C26 P2 C20 C25 13.3(3) . . . . ?
C26 P2 C7 N1 -178.20(18) . . . . ?
C26 C31 C30 C29 -0.9(5) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C39 N4 C43 C42 1.7(4) . . . . ?
C39 C40 C41 C42 2.2(4) . . . . ?
C39 C40 C38 C37 -2.8(4) . . . . ?
C39 C36 C35 C37 -2.1(4) . . . . ?
C39 C36 C35 C34 179.4(2) . . . . ?
C36 N3 C32 C33 -1.1(4) . . . . ?
C36 C35 C34 C33 0.6(4) . . . . ?
C20 P2 C26 C31 -88.0(2) . . . . ?
C20 P2 C26 C27 93.2(2) . . . . ?
C20 P2 C7 N1 -67.6(2) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C20 C25 C24 C23 -1.2(5) . . . . ?
C7 P2 C26 C31 21.9(3) . . . . ?
C7 P2 C26 C27 -156.9(2) . . . . ?
C7 P2 C20 C21 83.0(2) . . . . ?
C7 P2 C20 C25 -95.7(2) . . . . ?
C7 N1 C5 N2 176.0(2) . . . . ?
C7 N1 C5 C4 -3.7(3) . . . . ?
C7 N1 C6 P1 82.6(2) . . . . ?
C5 N1 C7 P2 97.9(2) . . . . ?
C5 N1 C6 P1 -104.2(2) . . . . ?
C5 N2 C1 C2 0.6(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C43 N4 C39 C40 -4.0(4) . . . . ?
C43 N4 C39 C36 177.4(2) . . . . ?
C4 C3 C2 C1 -0.7(4) . . . . ?
C41 C40 C39 N4 2.0(4) . . . . ?
C41 C40 C39 C36 -179.3(2) . . . . ?
C41 C40 C38 C37 179.1(3) . . . . ?
C37 C35 C34 C33 -177.8(3) . . . . ?
C31 C26 C27 C28 1.8(4) . . . . ?
C31 C30 C29 C28 1.2(5) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C17 C18 C19 C14 -1.7(4) . . . . ?
C6 P1 C14 C15 61.4(2) . . . . ?
C6 P1 C14 C19 -125.0(2) . . . . ?
C6 P1 C8 C13 44.7(3) . . . . ?
C6 P1 C8 C9 -140.3(2) . . . . ?
C6 N1 C7 P2 -88.9(2) . . . . ?
C6 N1 C5 N2 3.1(3) . . . . ?
C6 N1 C5 C4 -176.6(2) . . . . ?
C27 C26 C31 C30 -0.5(4) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
C32 N3 C36 C39 -179.2(2) . . . . ?
C32 N3 C36 C35 1.2(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C1 N2 C5 N1 179.1(2) . . . . ?
C1 N2 C5 C4 -1.1(3) . . . . ?
C35 C37 C38 C40 0.6(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C30 C29 C28 C27 0.1(5) . . . . ?
C34 C33 C32 N3 0.8(4) . . . . ?
C19 C14 C15 C16 -1.4(4) . . . . ?
C11 C10 C9 C8 -0.1(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C38 C40 C39 N4 -176.2(2) . . . . ?
C38 C40 C39 C36 2.4(4) . . . . ?
C38 C40 C41 C42 -179.7(2) . . . . ?
C38 C37 C35 C36 1.9(4) . . . . ?
C38 C37 C35 C34 -179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_szz-195
_database_code_depnum_ccdc_archive 'CCDC 2091104'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C43 H36 Cu N4 P2'
_chemical_formula_sum            'C43 H36 Cu I N4 P2'
_chemical_formula_weight         861.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C1 H1 O1 N1 P1 O1 Cl1 I1'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4117(2)
_cell_length_b                   12.5516(2)
_cell_length_c                   13.6513(2)
_cell_angle_alpha                90.8280(10)
_cell_angle_beta                 105.2860(10)
_cell_angle_gamma                90.7100(10)
_cell_volume                     1885.71(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17965
_cell_measurement_temperature    106(9)
_cell_measurement_theta_max      74.4250
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27480
_exptl_absorpt_correction_type   psi-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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.713
_diffrn_reflns_theta_min         4.016
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  13.00   0.50    0.50    --    0.00 -37.00-120.00  204
  2  ω    -89.00  13.00   0.50    0.50    --    0.00 -37.00 -60.00  204
  3  ω    -89.00  13.00   0.50    0.50    --    0.00 -37.00 -30.00  204
  4  ω     -9.00  89.00   0.50    0.50    --    0.00  19.00-120.00  196
  5  ω    -60.00   7.00   0.50    0.50    --    0.00 -19.00 120.00  134
  6  ω    -36.00 -11.00   0.50    0.50    --    0.00 -19.00  30.00   50
  7  ω     38.00 123.00   0.50    0.50    --   94.00 -82.00-150.00  170
  8  ω      5.00  75.00   0.50    0.50    --   94.00 -15.00 -60.00  140
  9  ω      9.00  56.00   0.50    0.50    --   94.00 -45.00 -60.00   94
 10  ω     47.00 113.00   0.50    0.50    --   94.00 -82.00   0.00  132
 11  ω     80.00 106.00   0.50    0.50    --   94.00 -82.00 -90.00   52
 12  ω      7.00 108.00   0.50    0.50    --   94.00 -61.00 120.00  202
 13  ω     23.00 112.00   0.50    0.50    --   94.00 -61.00-150.00  178
 14  ω     74.00 100.00   0.50    0.50    --   94.00 -82.00-180.00   52
 15  ω     88.00 114.00   0.50    0.50    --   94.00 -82.00  30.00   52
 16  ω     74.00 102.00   0.50    0.50    --   94.00 -15.00-180.00   56
 17  ω    101.00 165.00   0.50    0.50    --   94.00  15.00 -60.00  128
 18  ω     71.00  99.00   0.50    0.50    --   94.00 -15.00  30.00   56
 19  ω     28.00 113.00   0.50    0.50    --   94.00 -61.00   0.00  170
 20  ω      5.00  48.00   0.50    0.50    --   94.00 -15.00  30.00   86
 21  ω      6.00  69.00   0.50    0.50    --   94.00 -15.00-180.00  126
 22  ω     89.00 165.00   0.50    0.50    --   94.00  15.00-150.00  152
 23  ω     73.00 108.00   0.50    0.50    --   94.00  61.00   0.00   70
 24  ω     49.00 122.00   0.50    0.50    --   94.00 -82.00 120.00  146
 25  ω      9.00  35.00   0.50    0.50    --   94.00 -82.00 120.00   52
;
_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      0.1033330000
_diffrn_orient_matrix_UB_12      -0.0281338000
_diffrn_orient_matrix_UB_13      -0.0486714000
_diffrn_orient_matrix_UB_21      0.0210171000
_diffrn_orient_matrix_UB_22      -0.1041969000
_diffrn_orient_matrix_UB_23      0.0599679000
_diffrn_orient_matrix_UB_31      -0.0920434000
_diffrn_orient_matrix_UB_32      -0.0585111000
_diffrn_orient_matrix_UB_33      -0.0878982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7284
_reflns_number_total             7438
_reflns_odcompleteness_completeness 99.70
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.142
_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     460
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+0.2704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1078
_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:
 C31(H31A,H31B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C43(H43), C42(H42), C6(H6), C1(H1), C37(H37), C33(H33),
 C24(H24), C5(H5), C39(H39), C9(H9), C23(H23), C10(H10), C40(H40), C35(H35),
 C17(H17), C27(H27), C34(H34), C21(H21), C36(H36), C41(H41), C22(H22), C13(H13),
  C20(H20), C3(H3), C30(H30), C15(H15), C16(H16), C28(H28), C14(H14), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.18250(2) 0.31142(2) 0.75864(2) 0.01702(8) Uani 1 1 d . . . . .
Cu1 Cu 0.69072(4) 0.26566(3) 0.68697(3) 0.01298(11) Uani 1 1 d . . . . .
P1 P 0.76760(6) 0.34396(5) 0.83890(5) 0.01280(14) Uani 1 1 d . . . . .
P2 P 0.74425(6) 0.09579(5) 0.70796(5) 0.01358(14) Uani 1 1 d . . . . .
N1 N 0.5280(2) 0.29548(18) 0.58470(16) 0.0138(4) Uani 1 1 d . . . . .
N3 N 0.8801(2) 0.15141(18) 0.89999(16) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.7566(2) 0.32608(18) 0.57123(16) 0.0141(4) Uani 1 1 d . . . . .
N4 N 0.8562(2) 0.1576(2) 1.06344(18) 0.0217(5) Uani 1 1 d . . . . .
C11 C 0.5431(2) 0.3478(2) 0.50223(19) 0.0128(5) Uani 1 1 d . . . . .
C31 C 0.9044(2) 0.2661(2) 0.90520(19) 0.0142(5) Uani 1 1 d . . . . .
H31A H 0.970174 0.281259 0.874471 0.017 Uiso 1 1 calc R U . . .
H31B H 0.930496 0.289045 0.975873 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8996(3) 0.3864(2) 0.4826(2) 0.0218(6) Uani 1 1 d . . . . .
H2 H 0.979940 0.390434 0.479459 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8299(3) 0.4798(2) 0.8405(2) 0.0173(5) Uani 1 1 d . . . . .
C26 C 0.8574(2) 0.0972(2) 0.98188(19) 0.0157(5) Uani 1 1 d . . . . .
C19 C 0.6408(3) 0.0078(2) 0.7522(2) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.3272(3) 0.3655(2) 0.4334(2) 0.0198(6) Uani 1 1 d . . . . .
H8 H 0.260142 0.388799 0.383918 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6659(2) 0.3648(2) 0.49512(19) 0.0134(5) Uani 1 1 d . . . . .
C43 C 0.9204(3) 0.4983(2) 0.7908(2) 0.0202(6) Uani 1 1 d . . . . .
H43 H 0.954126 0.441139 0.764485 0.024 Uiso 1 1 calc R U . . .
C42 C 0.9607(3) 0.6022(3) 0.7803(2) 0.0265(7) Uani 1 1 d . . . . .
H42 H 1.022479 0.613815 0.748674 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4720(3) 0.4461(2) 0.3437(2) 0.0189(6) Uani 1 1 d . . . . .
H6 H 0.408209 0.474183 0.294220 0.023 Uiso 1 1 calc R U . . .
C1 C 0.8698(3) 0.3354(2) 0.5636(2) 0.0197(6) Uani 1 1 d . . . . .
H1 H 0.932067 0.306790 0.614123 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6875(3) 0.4193(2) 0.4121(2) 0.0156(5) Uani 1 1 d . . . . .
C37 C 0.7337(3) 0.3830(3) 1.0320(2) 0.0232(6) Uani 1 1 d . . . . .
H37 H 0.817085 0.395829 1.052582 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5531(3) 0.3357(2) 0.9012(2) 0.0163(5) Uani 1 1 d . . . . .
H33 H 0.515369 0.317406 0.833874 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4459(3) 0.3862(2) 0.4250(2) 0.0155(5) Uani 1 1 d . . . . .
C24 C 0.5766(3) 0.0541(2) 0.8158(2) 0.0188(6) Uani 1 1 d . . . . .
H24 H 0.585988 0.126540 0.831514 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5870(3) 0.4624(2) 0.3380(2) 0.0189(6) Uani 1 1 d . . . . .
H5 H 0.601235 0.502104 0.285193 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7806(3) 0.5666(2) 0.8800(2) 0.0229(6) Uani 1 1 d . . . . .
H39 H 0.721936 0.555319 0.915016 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3118(3) 0.3105(2) 0.5157(2) 0.0202(6) Uani 1 1 d . . . . .
H9 H 0.234202 0.295209 0.521974 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4990(3) -0.0077(3) 0.8555(2) 0.0225(6) Uani 1 1 d . . . . .
H23 H 0.457992 0.022959 0.898967 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7795(3) 0.0246(2) 0.6025(2) 0.0192(6) Uani 1 1 d . . . . .
C32 C 0.6777(2) 0.3535(2) 0.9308(2) 0.0159(5) Uani 1 1 d . . . . .
C25 C 0.8902(2) 0.0944(2) 0.80926(19) 0.0145(5) Uani 1 1 d . . . . .
H25A H 0.912459 0.021298 0.826023 0.017 Uiso 1 1 calc R U . . .
H25B H 0.953841 0.127241 0.784313 0.017 Uiso 1 1 calc R U . . .
C10 C 0.4141(3) 0.2777(2) 0.5899(2) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.402196 0.241652 0.645667 0.022 Uiso 1 1 calc R U . . .
C40 C 0.8192(3) 0.6700(3) 0.8672(3) 0.0301(7) Uani 1 1 d . . . . .
H40 H 0.784904 0.727499 0.892528 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5400(3) 0.3735(3) 1.0708(2) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.494321 0.379928 1.117748 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8789(3) -0.0399(3) 0.6123(2) 0.0241(6) Uani 1 1 d . . . . .
H17 H 0.931202 -0.050895 0.676132 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8383(3) -0.0132(2) 0.9786(2) 0.0200(6) Uani 1 1 d . . . . .
H27 H 0.840773 -0.053251 0.921371 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4835(3) 0.3448(2) 0.9711(2) 0.0204(6) Uani 1 1 d . . . . .
H34 H 0.400118 0.331713 0.950874 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5438(3) -0.1608(3) 0.7651(3) 0.0306(7) Uani 1 1 d . . . . .
H21 H 0.531436 -0.232722 0.747386 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6647(3) 0.3929(3) 1.1012(2) 0.0248(7) Uani 1 1 d . . . . .
H36 H 0.701921 0.412672 1.168257 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9081(3) 0.6877(3) 0.8172(3) 0.0293(7) Uani 1 1 d . . . . .
H41 H 0.932755 0.757002 0.808184 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4828(3) -0.1152(3) 0.8302(3) 0.0288(7) Uani 1 1 d . . . . .
H22 H 0.431096 -0.156706 0.856945 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7010(3) 0.0407(3) 0.5061(2) 0.0286(7) Uani 1 1 d . . . . .
H13 H 0.634407 0.084758 0.498672 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6234(3) -0.1001(2) 0.7258(2) 0.0230(6) Uani 1 1 d . . . . .
H20 H 0.664415 -0.131243 0.682483 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8094(3) 0.4305(2) 0.4080(2) 0.0220(6) Uani 1 1 d . . . . .
H3 H 0.828262 0.467264 0.355364 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8334(3) 0.1077(3) 1.1438(2) 0.0280(7) Uani 1 1 d . . . . .
H30 H 0.831572 0.148989 1.200526 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8240(4) -0.0738(3) 0.4317(3) 0.0358(9) Uani 1 1 d . . . . .
H15 H 0.839444 -0.106368 0.374900 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9009(4) -0.0890(3) 0.5260(3) 0.0308(7) Uani 1 1 d . . . . .
H16 H 0.968178 -0.132060 0.532756 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8159(3) -0.0615(3) 1.0620(3) 0.0264(7) Uani 1 1 d . . . . .
H28 H 0.802895 -0.134791 1.061475 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7235(4) -0.0103(3) 0.4208(2) 0.0385(9) Uani 1 1 d . . . . .
H14 H 0.670688 -0.001336 0.356909 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8127(3) 0.0000(3) 1.1470(2) 0.0298(7) Uani 1 1 d . . . . .
H29 H 0.797123 -0.030816 1.203934 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2354(7) . ?
Cu1 P2 2.2269(8) . ?
Cu1 N1 2.050(2) . ?
Cu1 N2 2.070(2) . ?
P1 C31 1.879(3) . ?
P1 C38 1.837(3) . ?
P1 C32 1.821(3) . ?
P2 C19 1.827(3) . ?
P2 C18 1.820(3) . ?
P2 C25 1.863(3) . ?
N1 C11 1.360(3) . ?
N1 C10 1.337(4) . ?
N3 C31 1.459(3) . ?
N3 C26 1.397(3) . ?
N3 C25 1.453(3) . ?
N2 C12 1.359(3) . ?
N2 C1 1.328(4) . ?
N4 C26 1.341(4) . ?
N4 C30 1.353(4) . ?
C11 C12 1.444(4) . ?
C11 C7 1.409(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C1 1.400(4) . ?
C2 C3 1.371(5) . ?
C38 C43 1.395(4) . ?
C38 C39 1.398(4) . ?
C26 C27 1.398(4) . ?
C19 C24 1.400(4) . ?
C19 C20 1.395(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.411(4) . ?
C8 C9 1.377(4) . ?
C12 C4 1.407(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.399(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.441(4) . ?
C6 C5 1.348(4) . ?
C1 H1 0.9300 . ?
C4 C5 1.432(4) . ?
C4 C3 1.412(4) . ?
C37 H37 0.9300 . ?
C37 C32 1.402(4) . ?
C37 C36 1.386(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.386(4) . ?
C33 C34 1.399(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(4) . ?
C5 H5 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.394(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(5) . ?
C18 C17 1.380(4) . ?
C18 C13 1.402(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C10 H10 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.382(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(4) . ?
C35 C36 1.390(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.404(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C34 H34 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C20 1.395(4) . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.403(5) . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(6) . ?
C15 C14 1.381(6) . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.394(5) . ?
C14 H14 0.9300 . ?
C29 H29 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 105.02(3) . . ?
N1 Cu1 P1 127.53(7) . . ?
N1 Cu1 P2 116.88(7) . . ?
N1 Cu1 N2 81.39(9) . . ?
N2 Cu1 P1 114.73(7) . . ?
N2 Cu1 P2 108.34(7) . . ?
C31 P1 Cu1 107.05(9) . . ?
C38 P1 Cu1 117.11(9) . . ?
C38 P1 C31 102.74(12) . . ?
C32 P1 Cu1 120.73(9) . . ?
C32 P1 C31 104.41(12) . . ?
C32 P1 C38 102.77(13) . . ?
C19 P2 Cu1 116.24(10) . . ?
C19 P2 C25 105.36(12) . . ?
C18 P2 Cu1 118.23(10) . . ?
C18 P2 C19 105.56(13) . . ?
C18 P2 C25 103.37(13) . . ?
C25 P2 Cu1 106.64(9) . . ?
C11 N1 Cu1 112.01(18) . . ?
C10 N1 Cu1 130.59(19) . . ?
C10 N1 C11 117.3(2) . . ?
C26 N3 C31 121.5(2) . . ?
C26 N3 C25 121.1(2) . . ?
C25 N3 C31 117.2(2) . . ?
C12 N2 Cu1 111.58(18) . . ?
C1 N2 Cu1 130.25(19) . . ?
C1 N2 C12 118.1(2) . . ?
C26 N4 C30 117.3(3) . . ?
N1 C11 C12 117.4(2) . . ?
N1 C11 C7 123.5(3) . . ?
C7 C11 C12 119.1(2) . . ?
P1 C31 H31A 109.1 . . ?
P1 C31 H31B 109.1 . . ?
N3 C31 P1 112.47(18) . . ?
N3 C31 H31A 109.1 . . ?
N3 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C43 C38 P1 118.7(2) . . ?
C43 C38 C39 119.0(3) . . ?
C39 C38 P1 122.0(2) . . ?
N3 C26 C27 121.7(2) . . ?
N4 C26 N3 115.7(3) . . ?
N4 C26 C27 122.5(3) . . ?
C24 C19 P2 116.5(2) . . ?
C20 C19 P2 123.8(2) . . ?
C20 C19 C24 119.7(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
N2 C12 C11 117.0(2) . . ?
N2 C12 C4 122.9(3) . . ?
C4 C12 C11 120.1(2) . . ?
C38 C43 H43 119.7 . . ?
C38 C43 C42 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
N2 C1 C2 122.8(3) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C12 C4 C5 119.2(3) . . ?
C12 C4 C3 117.3(3) . . ?
C3 C4 C5 123.4(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C32 120.0(3) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C11 C7 C8 117.3(3) . . ?
C11 C7 C6 119.1(3) . . ?
C8 C7 C6 123.5(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C17 C18 P2 124.0(2) . . ?
C17 C18 C13 119.7(3) . . ?
C13 C18 P2 116.3(2) . . ?
C37 C32 P1 120.1(2) . . ?
C33 C32 P1 120.7(2) . . ?
C33 C32 C37 119.2(3) . . ?
P2 C25 H25A 109.4 . . ?
P2 C25 H25B 109.4 . . ?
N3 C25 P2 111.21(18) . . ?
N3 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C10 C9 123.3(3) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18 C13 H13 120.3 . . ?
C18 C13 C14 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N4 C30 H30 117.9 . . ?
N4 C30 C29 124.1(3) . . ?
C29 C30 H30 117.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?

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 C31 N3 -47.71(19) . . . . ?
Cu1 P1 C38 C43 -55.6(2) . . . . ?
Cu1 P1 C38 C39 117.3(2) . . . . ?
Cu1 P1 C32 C37 167.3(2) . . . . ?
Cu1 P1 C32 C33 -15.1(3) . . . . ?
Cu1 P2 C19 C24 -31.4(2) . . . . ?
Cu1 P2 C19 C20 148.4(2) . . . . ?
Cu1 P2 C18 C17 134.8(2) . . . . ?
Cu1 P2 C18 C13 -43.3(3) . . . . ?
Cu1 P2 C25 N3 53.0(2) . . . . ?
Cu1 N1 C11 C12 5.3(3) . . . . ?
Cu1 N1 C11 C7 -174.1(2) . . . . ?
Cu1 N1 C10 C9 175.0(2) . . . . ?
Cu1 N2 C12 C11 -6.2(3) . . . . ?
Cu1 N2 C12 C4 173.9(2) . . . . ?
Cu1 N2 C1 C2 -174.7(2) . . . . ?
P1 C38 C43 C42 172.8(2) . . . . ?
P1 C38 C39 C40 -171.1(2) . . . . ?
P2 C19 C24 C23 -177.9(2) . . . . ?
P2 C19 C20 C21 178.9(3) . . . . ?
P2 C18 C17 C16 -177.9(2) . . . . ?
P2 C18 C13 C14 179.0(3) . . . . ?
N1 C11 C12 N2 0.7(4) . . . . ?
N1 C11 C12 C4 -179.4(2) . . . . ?
N1 C11 C7 C8 -2.1(4) . . . . ?
N1 C11 C7 C6 176.4(2) . . . . ?
N3 C26 C27 C28 -179.7(3) . . . . ?
N2 C12 C4 C5 -176.7(2) . . . . ?
N2 C12 C4 C3 1.8(4) . . . . ?
N4 C26 C27 C28 0.9(4) . . . . ?
N4 C30 C29 C28 0.2(5) . . . . ?
C11 N1 C10 C9 -0.3(4) . . . . ?
C11 C12 C4 C5 3.4(4) . . . . ?
C11 C12 C4 C3 -178.1(2) . . . . ?
C31 P1 C38 C43 61.3(2) . . . . ?
C31 P1 C38 C39 -125.8(2) . . . . ?
C31 P1 C32 C37 46.9(3) . . . . ?
C31 P1 C32 C33 -135.5(2) . . . . ?
C31 N3 C26 N4 1.7(4) . . . . ?
C31 N3 C26 C27 -177.7(2) . . . . ?
C31 N3 C25 P2 -87.3(2) . . . . ?
C38 P1 C31 N3 -171.63(18) . . . . ?
C38 P1 C32 C37 -60.0(3) . . . . ?
C38 P1 C32 C33 117.6(2) . . . . ?
C38 C43 C42 C41 -1.7(4) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C26 N3 C31 P1 -100.7(2) . . . . ?
C26 N3 C25 P2 97.5(3) . . . . ?
C26 N4 C30 C29 0.6(5) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C19 P2 C18 C17 -93.1(3) . . . . ?
C19 P2 C18 C13 88.8(3) . . . . ?
C19 P2 C25 N3 -71.1(2) . . . . ?
C19 C24 C23 C22 -1.5(4) . . . . ?
C8 C9 C10 N1 -1.1(4) . . . . ?
C12 N2 C1 C2 2.3(4) . . . . ?
C12 C11 C7 C8 178.4(2) . . . . ?
C12 C11 C7 C6 -3.1(4) . . . . ?
C12 C4 C5 C6 -3.9(4) . . . . ?
C12 C4 C3 C2 1.5(4) . . . . ?
C43 C38 C39 C40 1.8(4) . . . . ?
C43 C42 C41 C40 2.2(5) . . . . ?
C1 N2 C12 C11 176.2(2) . . . . ?
C1 N2 C12 C4 -3.6(4) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
C7 C11 C12 N2 -179.8(2) . . . . ?
C7 C11 C12 C4 0.1(4) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C24 C23 C22 C21 -0.2(5) . . . . ?
C5 C6 C7 C11 2.7(4) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C5 C4 C3 C2 179.9(3) . . . . ?
C39 C38 C43 C42 -0.3(4) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C9 C8 C7 C11 0.6(4) . . . . ?
C9 C8 C7 C6 -177.9(3) . . . . ?
C18 P2 C19 C24 -164.6(2) . . . . ?
C18 P2 C19 C20 15.2(3) . . . . ?
C18 P2 C25 N3 178.34(19) . . . . ?
C18 C17 C16 C15 -0.4(5) . . . . ?
C18 C13 C14 C15 -1.5(5) . . . . ?
C32 P1 C31 N3 81.4(2) . . . . ?
C32 P1 C38 C43 169.6(2) . . . . ?
C32 P1 C38 C39 -17.5(3) . . . . ?
C32 C37 C36 C35 0.1(5) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C25 P2 C19 C24 86.4(2) . . . . ?
C25 P2 C19 C20 -93.8(3) . . . . ?
C25 P2 C18 C17 17.3(3) . . . . ?
C25 P2 C18 C13 -160.8(2) . . . . ?
C25 N3 C31 P1 84.1(3) . . . . ?
C25 N3 C26 N4 176.7(2) . . . . ?
C25 N3 C26 C27 -2.7(4) . . . . ?
C10 N1 C11 C12 -178.5(2) . . . . ?
C10 N1 C11 C7 2.0(4) . . . . ?
C17 C18 C13 C14 0.8(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C34 C33 C32 P1 -178.8(2) . . . . ?
C34 C33 C32 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C36 C37 C32 P1 178.3(3) . . . . ?
C36 C37 C32 C33 0.7(5) . . . . ?
C36 C35 C34 C33 -0.1(5) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C13 C18 C17 C16 0.1(5) . . . . ?
C20 C19 C24 C23 2.3(4) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C3 C2 C1 N2 0.9(5) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C30 N4 C26 N3 179.4(3) . . . . ?
C30 N4 C26 C27 -1.1(4) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C14 C15 C16 C17 -0.3(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 1.782
_oxdiff_exptl_absorpt_empirical_full_min 0.521
####################################################################### 
# 
# 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-684
_database_code_depnum_ccdc_archive 'CCDC 2091107'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C45 H36 Cu N6 P2'
_chemical_formula_sum            'C45 H36 Cu I N6 P2'
_chemical_formula_weight         913.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 I1 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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.00616(16)
_cell_length_b                   11.8692(2)
_cell_length_c                   20.3177(3)
_cell_angle_alpha                93.1111(14)
_cell_angle_beta                 95.7313(13)
_cell_angle_gamma                107.2498(17)
_cell_volume                     2055.77(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00  60.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  60.00  222
  4  ω    -88.00  18.00   0.50    0.50    --    0.00 -19.00 120.00  212
  5  ω     39.00  88.00   0.50    0.50    --    0.00  37.00  30.00   98
  6  ω     55.00 119.00   0.50    0.50    --   94.60 -82.00-120.00  128
  7  ω     26.00 108.00   0.50    0.50    --   94.60 -30.00-120.00  164
  8  ω     10.00 126.00   0.50    0.50    --   94.60 -82.00 150.00  232
  9  ω     80.00 170.00   0.50    0.50    --   94.60  30.00 -90.00  180
 10  ω      8.00 118.00   0.50    0.50    --   94.60 -82.00  30.00  220
 11  ω    140.00 184.00   0.50    0.50    --   94.60  15.00   0.00   88
 12  ω      5.00 117.00   0.50    0.50    --   94.60 -61.00 150.00  224
 13  ω     53.00  79.00   0.50    0.50    --   94.60 -30.00 -30.00   52
 14  ω     42.00  69.00   0.50    0.50    --   94.60 -82.00 -60.00   54
 15  ω     71.00 127.00   0.50    0.50    --   94.60  15.00   0.00  112
 16  ω    118.00 182.00   0.50    0.50    --   94.60  30.00-120.00  128
 17  ω     84.00 110.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 18  ω     78.00 114.00   0.50    0.50    --   94.60  30.00-120.00   72
 19  ω      9.00 117.00   0.50    0.50    --   94.60 -61.00  30.00  216
 20  ω     81.00 107.00   0.50    0.50    --   94.60 -82.00  60.00   52
 21  ω     89.00 141.00   0.50    0.50    --   94.60  30.00 120.00  104
 22  ω     53.00 110.00   0.50    0.50    --   94.60 -61.00 -90.00  114
 23  ω      5.00  32.00   0.50    0.50    --   94.60 -30.00 -30.00   54
;
_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      -0.0913151000
_diffrn_orient_matrix_UB_12      -0.1214505000
_diffrn_orient_matrix_UB_13      -0.0369196000
_diffrn_orient_matrix_UB_21      0.0858212000
_diffrn_orient_matrix_UB_22      -0.0609107000
_diffrn_orient_matrix_UB_23      0.0491604000
_diffrn_orient_matrix_UB_31      -0.1298427000
_diffrn_orient_matrix_UB_32      -0.0124769000
_diffrn_orient_matrix_UB_33      0.0455294000
_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                6584
_reflns_number_total             7232
_reflns_odcompleteness_completeness 99.71
_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         0.368
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.091
_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)+(0.0500P)²+0.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0956
_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:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C39(H39), C35(H35), C18(H18), C32(H32), C8(H8), C22(H22),
 C15(H15), C9(H9), C30(H30), C3(H3), C38(H38), C16(H16), C25(H25), C28(H28),
 C17(H17), C1(H1), C37(H37), C31(H31), C36(H36), C29(H29), C24(H24), C2(H2),
 C43(H43), C41(H41), C45(H45), C23(H23), C13(H13), C14(H14), C44(H44), C42(H42)
;
_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 0.55075(2) 0.69740(2) 0.75952(2) 0.06212(9) Uani 1 1 d . . . . .
Cu1 Cu 0.58655(4) 0.25013(3) 0.72990(2) 0.04109(11) Uani 1 1 d . . . . .
P1 P 0.70199(7) 0.31408(6) 0.83264(3) 0.03687(14) Uani 1 1 d . . . . .
P2 P 0.33390(7) 0.23370(6) 0.73869(3) 0.03913(15) Uani 1 1 d . . . . .
N2 N 0.6257(3) 0.12251(19) 0.66565(10) 0.0405(5) Uani 1 1 d . . . . .
N5 N 0.4203(2) 0.3340(2) 0.86724(10) 0.0404(5) Uani 1 1 d . . . . .
N1 N 0.6354(3) 0.3473(2) 0.64968(11) 0.0448(5) Uani 1 1 d . . . . .
N6 N 0.4384(3) 0.3493(2) 0.98257(11) 0.0473(5) Uani 1 1 d . . . . .
C19 C 0.3488(3) 0.3071(2) 0.92453(13) 0.0399(6) Uani 1 1 d . . . . .
C6 C 0.6556(3) 0.1625(2) 0.60509(12) 0.0384(5) Uani 1 1 d . . . . .
C21 C 0.7070(3) 0.1985(2) 0.88748(13) 0.0394(5) Uani 1 1 d . . . . .
C5 C 0.6557(3) 0.2828(2) 0.59632(13) 0.0410(6) Uani 1 1 d . . . . .
C27 C 0.8968(3) 0.4219(2) 0.84754(13) 0.0406(6) Uani 1 1 d . . . . .
C33 C 0.3259(3) 0.3424(2) 0.80571(13) 0.0432(6) Uani 1 1 d . . . . .
H33A H 0.3639 0.4217 0.7917 0.052 Uiso 1 1 calc R . . . .
H33B H 0.2179 0.3288 0.8140 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5866(3) 0.3994(2) 0.87176(13) 0.0406(6) Uani 1 1 d . . . . .
H20A H 0.6283 0.4206 0.9182 0.049 Uiso 1 1 calc R . . . .
H20B H 0.5986 0.4722 0.8504 0.049 Uiso 1 1 calc R . . . .
N3 N 0.7416(4) 0.0730(3) 0.44077(13) 0.0701(8) Uani 1 1 d . . . . .
C7 C 0.6814(3) 0.0917(3) 0.55314(13) 0.0464(6) Uani 1 1 d . . . . .
C4 C 0.6741(3) 0.3277(3) 0.53406(14) 0.0480(6) Uani 1 1 d . . . . .
C34 C 0.2137(3) 0.0919(2) 0.76033(13) 0.0428(6) Uani 1 1 d . . . . .
N4 N 0.7250(4) 0.3029(3) 0.42172(13) 0.0738(9) Uani 1 1 d . . . . .
C26 C 0.6805(3) 0.2041(3) 0.95330(14) 0.0470(6) Uani 1 1 d . . . . .
H26 H 0.6626 0.2711 0.9723 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6214(4) 0.0111(3) 0.67394(14) 0.0482(6) Uani 1 1 d . . . . .
H10 H 0.5999 -0.0177 0.7147 0.058 Uiso 1 1 calc R . . . .
C40 C 0.2233(3) 0.2694(3) 0.66696(14) 0.0472(6) Uani 1 1 d . . . . .
C39 C 0.0509(3) 0.0506(3) 0.74495(17) 0.0572(8) Uani 1 1 d . . . . .
H39 H -0.0015 0.0969 0.7229 0.069 Uiso 1 1 calc R . . . .
C11 C 0.7021(4) 0.2545(3) 0.48041(13) 0.0525(7) Uani 1 1 d . . . . .
C12 C 0.7088(4) 0.1408(3) 0.48965(14) 0.0535(7) Uani 1 1 d . . . . .
C35 C 0.2883(4) 0.0203(3) 0.79239(15) 0.0554(7) Uani 1 1 d . . . . .
H35 H 0.3966 0.0464 0.8027 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1925(3) 0.2378(3) 0.92168(16) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.1344 0.2032 0.8813 0.065 Uiso 1 1 calc R . . . .
C32 C 0.9911(3) 0.4397(3) 0.90792(15) 0.0526(7) Uani 1 1 d . . . . .
H32 H 0.9559 0.3951 0.9427 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6787(4) -0.0241(3) 0.56456(15) 0.0577(8) Uani 1 1 d . . . . .
H8 H 0.6979 -0.0733 0.5314 0.069 Uiso 1 1 calc R . . . .
C22 C 0.7355(4) 0.0976(3) 0.86092(16) 0.0579(8) Uani 1 1 d . . . . .
H22 H 0.7556 0.0928 0.8170 0.069 Uiso 1 1 calc R . . . .
C15 C 0.3708(4) 0.3291(3) 1.03819(15) 0.0562(8) Uani 1 1 d . . . . .
H15 H 0.4332 0.3568 1.0785 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6475(4) -0.0639(3) 0.62475(15) 0.0573(8) Uani 1 1 d . . . . .
H9 H 0.6438 -0.1410 0.6329 0.069 Uiso 1 1 calc R . . . .
C30 C 1.1906(4) 0.5898(3) 0.8663(2) 0.0639(9) Uani 1 1 d . . . . .
H30 H 1.2888 0.6464 0.8728 0.077 Uiso 1 1 calc R . . . .
C3 C 0.6685(4) 0.4428(3) 0.52810(17) 0.0655(9) Uani 1 1 d . . . . .
H3 H 0.6792 0.4756 0.4876 0.079 Uiso 1 1 calc R . . . .
C38 C -0.0319(4) -0.0586(3) 0.7625(2) 0.0689(9) Uani 1 1 d . . . . .
H38 H -0.1403 -0.0850 0.7527 0.083 Uiso 1 1 calc R . . . .
C16 C 0.2154(5) 0.2701(3) 1.03961(18) 0.0650(9) Uani 1 1 d . . . . .
H16 H 0.1715 0.2628 1.0793 0.078 Uiso 1 1 calc R . . . .
C25 C 0.6804(4) 0.1100(3) 0.99115(17) 0.0608(8) Uani 1 1 d . . . . .
H25 H 0.6624 0.1147 1.0353 0.073 Uiso 1 1 calc R . . . .
C28 C 0.9535(4) 0.4888(3) 0.79697(16) 0.0587(8) Uani 1 1 d . . . . .
H28 H 0.8928 0.4772 0.7559 0.070 Uiso 1 1 calc R . . . .
C17 C 0.1271(4) 0.2222(3) 0.97998(18) 0.0652(9) Uani 1 1 d . . . . .
H17 H 0.0222 0.1790 0.9791 0.078 Uiso 1 1 calc R . . . .
C1 C 0.6307(4) 0.4571(3) 0.64230(17) 0.0614(8) Uani 1 1 d . . . . .
H1 H 0.6160 0.5019 0.6787 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0430(5) -0.1292(3) 0.79407(19) 0.0730(10) Uani 1 1 d . . . . .
H37 H -0.0142 -0.2032 0.8052 0.088 Uiso 1 1 calc R . . . .
C31 C 1.1375(4) 0.5238(3) 0.91654(18) 0.0644(9) Uani 1 1 d . . . . .
H31 H 1.2001 0.5351 0.9571 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2034(5) -0.0898(3) 0.80928(19) 0.0722(10) Uani 1 1 d . . . . .
H36 H 0.2549 -0.1371 0.8309 0.087 Uiso 1 1 calc R . . . .
C29 C 1.1000(4) 0.5732(3) 0.8064(2) 0.0702(10) Uani 1 1 d . . . . .
H29 H 1.1365 0.6184 0.7721 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7065(4) 0.0110(3) 0.9641(2) 0.0692(9) Uani 1 1 d . . . . .
H24 H 0.7054 -0.0518 0.9897 0.083 Uiso 1 1 calc R . . . .
C2 C 0.6470(5) 0.5071(3) 0.58222(19) 0.0756(10) Uani 1 1 d . . . . .
H2 H 0.6433 0.5840 0.5788 0.091 Uiso 1 1 calc R . . . .
C43 C 0.0778(4) 0.3254(4) 0.5515(2) 0.0818(13) Uani 1 1 d . . . . .
H43 H 0.0317 0.3453 0.5126 0.098 Uiso 1 1 calc R . . . .
C41 C 0.2053(5) 0.2026(4) 0.60747(17) 0.0761(11) Uani 1 1 d . . . . .
H41 H 0.2438 0.1381 0.6057 0.091 Uiso 1 1 calc R . . . .
C45 C 0.1659(5) 0.3646(4) 0.6675(2) 0.0782(11) Uani 1 1 d . . . . .
H45 H 0.1763 0.4114 0.7069 0.094 Uiso 1 1 calc R . . . .
C23 C 0.7345(5) 0.0044(3) 0.8991(2) 0.0743(10) Uani 1 1 d . . . . .
H23 H 0.7528 -0.0630 0.8806 0.089 Uiso 1 1 calc R . . . .
C13 C 0.7637(5) 0.1228(4) 0.38382(17) 0.0834(12) Uani 1 1 d . . . . .
H13 H 0.7875 0.0801 0.3488 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7532(6) 0.2330(4) 0.37421(18) 0.0874(13) Uani 1 1 d . . . . .
H14 H 0.7664 0.2607 0.3326 0.105 Uiso 1 1 calc R . . . .
C44 C 0.0922(5) 0.3916(4) 0.6092(2) 0.0935(14) Uani 1 1 d . . . . .
H44 H 0.0527 0.4556 0.6103 0.112 Uiso 1 1 calc R . . . .
C42 C 0.1311(5) 0.2298(5) 0.55033(19) 0.0955(15) Uani 1 1 d . . . . .
H42 H 0.1176 0.1822 0.5109 0.115 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2229(7) . ?
Cu1 P2 2.2515(7) . ?
Cu1 N2 2.078(2) . ?
Cu1 N1 2.056(2) . ?
P1 C21 1.822(3) . ?
P1 C27 1.824(3) . ?
P1 C20 1.854(3) . ?
P2 C33 1.847(3) . ?
P2 C34 1.815(3) . ?
P2 C40 1.823(3) . ?
N2 C6 1.366(3) . ?
N2 C10 1.331(4) . ?
N5 C19 1.392(3) . ?
N5 C33 1.465(3) . ?
N5 C20 1.460(3) . ?
N1 C5 1.351(3) . ?
N1 C1 1.333(4) . ?
N6 C19 1.341(3) . ?
N6 C15 1.336(4) . ?
C19 C18 1.398(4) . ?
C6 C5 1.449(4) . ?
C6 C7 1.393(4) . ?
C21 C26 1.383(4) . ?
C21 C22 1.389(4) . ?
C5 C4 1.405(4) . ?
C27 C32 1.389(4) . ?
C27 C28 1.379(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N3 C12 1.355(4) . ?
N3 C13 1.334(5) . ?
C7 C12 1.458(4) . ?
C7 C8 1.401(4) . ?
C4 C11 1.445(4) . ?
C4 C3 1.394(5) . ?
C34 C39 1.398(4) . ?
C34 C35 1.381(4) . ?
N4 C11 1.359(4) . ?
N4 C14 1.331(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(4) . ?
C40 C41 1.377(5) . ?
C40 C45 1.375(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(5) . ?
C11 C12 1.390(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(5) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.358(5) . ?
C30 C29 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.362(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(5) . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.388(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.377(5) . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C29 H29 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.372(5) . ?
C2 H2 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.349(7) . ?
C43 C42 1.357(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.398(5) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C14 H14 0.9300 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.67(3) . . ?
N2 Cu1 P1 127.83(6) . . ?
N2 Cu1 P2 115.91(6) . . ?
N1 Cu1 P1 123.32(7) . . ?
N1 Cu1 P2 104.01(7) . . ?
N1 Cu1 N2 80.89(9) . . ?
C21 P1 Cu1 115.27(9) . . ?
C21 P1 C27 105.62(12) . . ?
C21 P1 C20 105.05(12) . . ?
C27 P1 Cu1 120.91(9) . . ?
C27 P1 C20 100.18(12) . . ?
C20 P1 Cu1 107.74(9) . . ?
C33 P2 Cu1 108.74(9) . . ?
C34 P2 Cu1 116.32(9) . . ?
C34 P2 C33 105.11(13) . . ?
C34 P2 C40 105.68(13) . . ?
C40 P2 Cu1 116.31(10) . . ?
C40 P2 C33 103.39(13) . . ?
C6 N2 Cu1 112.04(17) . . ?
C10 N2 Cu1 130.56(19) . . ?
C10 N2 C6 117.4(2) . . ?
C19 N5 C33 119.7(2) . . ?
C19 N5 C20 120.5(2) . . ?
C20 N5 C33 115.3(2) . . ?
C5 N1 Cu1 112.89(17) . . ?
C1 N1 Cu1 128.3(2) . . ?
C1 N1 C5 118.3(3) . . ?
C15 N6 C19 117.7(3) . . ?
N5 C19 C18 121.7(2) . . ?
N6 C19 N5 116.6(2) . . ?
N6 C19 C18 121.7(3) . . ?
N2 C6 C5 116.7(2) . . ?
N2 C6 C7 122.6(2) . . ?
C7 C6 C5 120.7(2) . . ?
C26 C21 P1 123.9(2) . . ?
C26 C21 C22 118.3(3) . . ?
C22 C21 P1 117.8(2) . . ?
N1 C5 C6 117.3(2) . . ?
N1 C5 C4 122.6(3) . . ?
C4 C5 C6 120.1(3) . . ?
C32 C27 P1 122.8(2) . . ?
C28 C27 P1 119.0(2) . . ?
C28 C27 C32 118.3(3) . . ?
P2 C33 H33A 109.3 . . ?
P2 C33 H33B 109.3 . . ?
N5 C33 P2 111.63(17) . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
P1 C20 H20A 109.0 . . ?
P1 C20 H20B 109.0 . . ?
N5 C20 P1 112.97(17) . . ?
N5 C20 H20A 109.0 . . ?
N5 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C13 N3 C12 114.9(3) . . ?
C6 C7 C12 118.9(3) . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 C12 123.1(3) . . ?
C5 C4 C11 119.0(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C11 123.4(3) . . ?
C39 C34 P2 123.5(2) . . ?
C35 C34 P2 117.9(2) . . ?
C35 C34 C39 118.6(3) . . ?
C14 N4 C11 114.9(3) . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(3) . . ?
C9 C10 H10 118.4 . . ?
C41 C40 P2 118.4(2) . . ?
C45 C40 P2 123.7(3) . . ?
C45 C40 C41 117.7(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
N4 C11 C4 117.1(3) . . ?
N4 C11 C12 122.1(3) . . ?
C12 C11 C4 120.8(3) . . ?
N3 C12 C7 118.1(3) . . ?
N3 C12 C11 121.6(3) . . ?
C11 C12 C7 120.3(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 H18 120.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
N6 C15 H15 117.9 . . ?
N6 C15 C16 124.2(3) . . ?
C16 C15 H15 117.9 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(3) . . ?
C17 C16 H16 121.4 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(4) . . ?
C14 C13 H13 118.3 . . ?
N4 C14 C13 123.0(3) . . ?
N4 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?


_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 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_20171208-3
_database_code_depnum_ccdc_archive 'CCDC 2091105'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 Cu N4 P2, C N S'
_chemical_formula_sum            'C44 H36 Cu N5 P2 S'
_chemical_formula_weight         792.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N8 P2 Cu1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.25791(12)
_cell_length_b                   12.89731(14)
_cell_length_c                   14.11533(15)
_cell_angle_alpha                84.5814(9)
_cell_angle_beta                 72.0161(10)
_cell_angle_gamma                86.2523(9)
_cell_volume                     1939.24(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15651
_cell_measurement_temperature    132.99(10)
_cell_measurement_theta_max      73.5260
_cell_measurement_theta_min      4.5710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23042
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.803
_diffrn_reflns_theta_min         4.132
_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 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 -30.00  212
  2  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00 120.00  222
  3  ω    -83.00  15.00   0.50    0.50    --    0.00 -37.00 120.00  196
  4  ω      4.00  83.00   0.50    0.50    --    0.00  19.00   0.00  158
  5  ω    -82.00 -34.00   0.50    0.50    --    0.00 -19.00-120.00   96
  6  ω    -32.00  21.00   0.50    0.50    --    0.00 -57.00  30.00  106
  7  ω    -87.00 -37.00   0.50    0.50    --    0.00 -57.00  30.00  100
  8  ω     34.00  89.00   0.50    0.50    --   94.60 -45.00-180.00  110
  9  ω     80.00 106.00   0.50    0.50    --   94.60  30.00 -30.00   52
 10  ω     52.00 122.00   0.50    0.50    --   94.60 -82.00   0.00  140
 11  ω    133.00 184.00   0.50    0.50    --   94.60  30.00 -30.00  102
 12  ω     16.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00  220
 13  ω     71.00  97.00   0.50    0.50    --   94.60  64.00 156.61   52
 14  ω      5.00 111.00   0.50    0.50    --   94.60 -30.00   0.00  212
 15  ω     90.00 120.00   0.50    0.50    --   94.60 -82.00  60.00   60
 16  ω      5.00  31.00   0.50    0.50    --   94.60 -82.00  60.00   52
 17  ω     15.00  41.00   0.50    0.50    --   94.60 -82.00   0.00   52
 18  ω     88.00 126.00   0.50    0.50    --   94.60 -82.00-150.00   76
 19  ω     56.00 126.00   0.50    0.50    --   94.60 -82.00 120.00  140
 20  ω     32.00  58.00   0.50    0.50    --   94.60 -82.00  30.00   52
 21  ω     83.00 125.00   0.50    0.50    --   94.60 -82.00  30.00   84
 22  ω     19.00  70.00   0.50    0.50    --   94.60 -82.00-150.00  102
 23  ω    129.00 181.00   0.50    0.50    --   94.60  64.00 156.61  104
 24  ω     76.00 184.00   0.50    0.50    --   94.60  15.00 120.00  216
 25  ω     10.00  85.00   0.50    0.50    --   94.60 -30.00 -90.00  150
 26  ω     85.00 122.00   0.50    0.50    --   94.60 -77.00-180.00   74
 27  ω     85.00 118.00   0.50    0.50    --   94.60 -61.00 -30.00   66
 28  ω      5.00  57.00   0.50    0.50    --   94.60 -77.00-180.00  104
;
_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      -0.0465509000
_diffrn_orient_matrix_UB_12      -0.0705622000
_diffrn_orient_matrix_UB_13      0.0973735000
_diffrn_orient_matrix_UB_21      -0.0404089000
_diffrn_orient_matrix_UB_22      -0.0799710000
_diffrn_orient_matrix_UB_23      -0.0573781000
_diffrn_orient_matrix_UB_31      0.1301133000
_diffrn_orient_matrix_UB_32      -0.0551628000
_diffrn_orient_matrix_UB_33      -0.0217757000
_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                6930
_reflns_number_total             7554
_reflns_odcompleteness_completeness 99.61
_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         0.428
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0974
_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:
 C18(H18A,H18B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C26(H26), C11(H11), C2(H2), C13(H13), C1(H1), C28(H28),
 C21(H21), C20(H20), C30(H30), C29(H29), C43(H43), C16(H16), C35(H35), C15(H15),
  C14(H14), C12(H12), C10(H10), C3(H3), C41(H41), C42(H42), C36(H36), C24(H24),
 C9(H9), C40(H40), C39(H39), C33(H33), C23(H23), C22(H22), C8(H8), C34(H34)
;
_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 0.32653(2) 0.23997(2) 0.19645(2) 0.01980(8) Uani 1 1 d . . . . .
P1 P 0.26954(4) 0.40784(3) 0.21313(3) 0.01988(10) Uani 1 1 d . . . . .
S1 S 0.16794(5) 0.74382(4) 0.70990(4) 0.03359(12) Uani 1 1 d . . . . .
P2 P 0.24379(4) 0.16015(3) 0.34826(3) 0.01900(10) Uani 1 1 d . . . . .
N4 N 0.13578(14) 0.33226(13) 0.56762(11) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.49388(13) 0.20250(11) 0.09471(11) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.25895(14) 0.19083(11) 0.08821(11) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.12577(13) 0.35032(11) 0.40565(10) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.14324(15) 0.39568(14) 0.48539(13) 0.0219(3) Uani 1 1 d . . . . .
C27 C 0.50583(18) 0.50304(16) 0.35158(15) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.5489 0.4711 0.3938 0.037 Uiso 1 1 calc R . . . .
C32 C 0.18033(15) 0.03195(14) 0.35454(13) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.09110(17) 0.02102(15) 0.30572(14) 0.0280(4) Uani 1 1 d . . . . .
H37 H 0.0573 0.0798 0.2785 0.034 Uiso 1 1 calc R . . . .
C26 C 0.43573(16) 0.44416(14) 0.31297(14) 0.0260(4) Uani 1 1 d . . . . .
H26 H 0.4334 0.3725 0.3285 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4344(2) 0.06719(15) -0.14422(14) 0.0398(5) Uani 1 1 d . . . . .
H11 H 0.4203 0.0357 -0.1962 0.048 Uiso 1 1 calc R . . . .
C2 C 0.1121(2) 0.14387(18) 0.00891(16) 0.0401(5) Uani 1 1 d . . . . .
H2 H 0.0292 0.1423 0.0100 0.048 Uiso 1 1 calc R . . . .
C25 C 0.36858(15) 0.49094(13) 0.25113(13) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.15631(18) 0.37279(17) 0.64555(15) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.1524 0.3285 0.7023 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3303(2) 0.10810(14) -0.06844(14) 0.0319(4) Uani 1 1 d . . . . .
C1 C 0.14202(18) 0.18742(16) 0.08557(14) 0.0303(4) Uani 1 1 d . . . . .
H1 H 0.0776 0.2150 0.1367 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5116(2) 0.60933(17) 0.32720(17) 0.0387(5) Uani 1 1 d . . . . .
H28 H 0.5585 0.6492 0.3530 0.046 Uiso 1 1 calc R . . . .
C19 C 0.23164(17) 0.48003(14) 0.10828(13) 0.0258(4) Uani 1 1 d . . . . .
C38 C 0.33219(16) 0.14508(13) 0.43745(13) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.0974(2) 0.5877(2) 0.03254(19) 0.0478(6) Uani 1 1 d . . . . .
H21 H 0.0240 0.6278 0.0391 0.057 Uiso 1 1 calc R . . . .
C20 C 0.1230(2) 0.54058(18) 0.11730(16) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.0671 0.5498 0.1802 0.045 Uiso 1 1 calc R . . . .
C5 C 0.35240(17) 0.15298(13) 0.01145(12) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.37575(19) 0.59818(15) 0.22642(16) 0.0322(4) Uani 1 1 d . . . . .
H30 H 0.3324 0.6306 0.1847 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4475(2) 0.65619(16) 0.26422(19) 0.0414(5) Uani 1 1 d . . . . .
H29 H 0.4527 0.7275 0.2470 0.050 Uiso 1 1 calc R . . . .
C43 C 0.45852(16) 0.16615(14) 0.40612(13) 0.0247(4) Uani 1 1 d . . . . .
H43 H 0.4984 0.1849 0.3390 0.030 Uiso 1 1 calc R . . . .
C16 C 0.16792(17) 0.50155(15) 0.48018(14) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.1704 0.5449 0.4231 0.034 Uiso 1 1 calc R . . . .
C7 C 0.57819(19) 0.12198(15) -0.06306(14) 0.0324(4) Uani 1 1 d . . . . .
C35 C 0.1035(2) -0.16530(17) 0.33739(16) 0.0411(5) Uani 1 1 d . . . . .
H35 H 0.0798 -0.2311 0.3300 0.049 Uiso 1 1 calc R . . . .
C15 C 0.18844(18) 0.54000(16) 0.56134(15) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.2063 0.6098 0.5590 0.041 Uiso 1 1 calc R . . . .
N5 N 0.1673(2) 0.93289(18) 0.79265(17) 0.0614(6) Uani 1 1 d . . . . .
C14 C 0.18256(17) 0.47492(17) 0.64661(15) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.1959 0.4996 0.7022 0.041 Uiso 1 1 calc R . . . .
C12 C 0.5519(2) 0.07346(16) -0.14162(14) 0.0418(6) Uani 1 1 d . . . . .
H12 H 0.6177 0.0458 -0.1917 0.050 Uiso 1 1 calc R . . . .
C10 C 0.61026(17) 0.21024(15) 0.09706(15) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.6224 0.2393 0.1511 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2052(2) 0.10372(17) -0.06738(16) 0.0407(5) Uani 1 1 d . . . . .
H3 H 0.1863 0.0738 -0.1181 0.049 Uiso 1 1 calc R . . . .
C18 C 0.11872(15) 0.41200(14) 0.31584(13) 0.0226(3) Uani 1 1 d . . . . .
H18A H 0.0960 0.4837 0.3312 0.027 Uiso 1 1 calc R . . . .
H18B H 0.0537 0.3860 0.2936 0.027 Uiso 1 1 calc R . . . .
C41 C 0.46666(19) 0.13118(16) 0.57389(15) 0.0335(4) Uani 1 1 d . . . . .
H41 H 0.5110 0.1285 0.6199 0.040 Uiso 1 1 calc R . . . .
C42 C 0.52573(17) 0.15945(16) 0.47431(15) 0.0312(4) Uani 1 1 d . . . . .
H42 H 0.6102 0.1739 0.4530 0.037 Uiso 1 1 calc R . . . .
C6 C 0.47835(17) 0.15975(13) 0.01452(13) 0.0243(4) Uani 1 1 d . . . . .
C36 C 0.05292(19) -0.07713(17) 0.29781(15) 0.0355(5) Uani 1 1 d . . . . .
H36 H -0.0068 -0.0837 0.2658 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3140(2) 0.46758(18) 0.01327(15) 0.0379(5) Uani 1 1 d . . . . .
H24 H 0.3867 0.4264 0.0060 0.046 Uiso 1 1 calc R . . . .
C9 C 0.71499(19) 0.17658(17) 0.02182(17) 0.0413(5) Uani 1 1 d . . . . .
H9 H 0.7948 0.1845 0.0257 0.050 Uiso 1 1 calc R . . . .
C31 C 0.10204(15) 0.23973(13) 0.41260(12) 0.0211(3) Uani 1 1 d . . . . .
H31A H 0.0365 0.2307 0.3832 0.025 Uiso 1 1 calc R . . . .
H31B H 0.0725 0.2144 0.4825 0.025 Uiso 1 1 calc R . . . .
C40 C 0.34162(19) 0.10682(17) 0.60566(14) 0.0340(4) Uani 1 1 d . . . . .
H40 H 0.3030 0.0855 0.6723 0.041 Uiso 1 1 calc R . . . .
C39 C 0.27443(17) 0.11433(16) 0.53807(14) 0.0296(4) Uani 1 1 d . . . . .
H39 H 0.1903 0.0988 0.5597 0.035 Uiso 1 1 calc R . . . .
C33 C 0.22695(18) -0.05737(15) 0.39691(15) 0.0314(4) Uani 1 1 d . . . . .
H33 H 0.2839 -0.0514 0.4316 0.038 Uiso 1 1 calc R . . . .
C23 C 0.2886(3) 0.5160(2) -0.07057(16) 0.0491(6) Uani 1 1 d . . . . .
H23 H 0.3452 0.5084 -0.1336 0.059 Uiso 1 1 calc R . . . .
C22 C 0.1802(3) 0.5752(2) -0.06114(17) 0.0482(6) Uani 1 1 d . . . . .
H22 H 0.1628 0.6067 -0.1176 0.058 Uiso 1 1 calc R . . . .
C8 C 0.6996(2) 0.13189(17) -0.05759(16) 0.0421(5) Uani 1 1 d . . . . .
H8 H 0.7688 0.1083 -0.1075 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1889(2) -0.15546(17) 0.38760(17) 0.0418(5) Uani 1 1 d . . . . .
H34 H 0.2212 -0.2146 0.4154 0.050 Uiso 1 1 calc R . . . .
C44 C 0.16951(19) 0.85480(17) 0.75754(15) 0.0338(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2306(5) . ?
Cu1 P2 2.2350(5) . ?
Cu1 N1 2.0462(14) . ?
Cu1 N2 2.0685(14) . ?
P1 C25 1.8204(17) . ?
P1 C19 1.8212(18) . ?
P1 C18 1.8630(17) . ?
S1 C44 1.641(2) . ?
P2 C32 1.8275(18) . ?
P2 C38 1.8208(17) . ?
P2 C31 1.8686(17) . ?
N4 C17 1.339(2) . ?
N4 C13 1.348(2) . ?
N1 C10 1.331(2) . ?
N1 C6 1.367(2) . ?
N2 C1 1.332(2) . ?
N2 C5 1.359(2) . ?
N3 C17 1.387(2) . ?
N3 C18 1.453(2) . ?
N3 C31 1.457(2) . ?
C17 C16 1.402(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(3) . ?
C27 C28 1.382(3) . ?
C32 C37 1.403(3) . ?
C32 C33 1.395(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C4 1.430(3) . ?
C11 C12 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.401(3) . ?
C2 C3 1.365(3) . ?
C25 C30 1.395(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(3) . ?
C4 C5 1.408(2) . ?
C4 C3 1.409(3) . ?
C1 H1 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C19 C20 1.385(3) . ?
C19 C24 1.392(3) . ?
C38 C43 1.390(2) . ?
C38 C39 1.398(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.392(3) . ?
C21 C22 1.380(4) . ?
C20 H20 0.9300 . ?
C5 C6 1.441(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.390(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.377(3) . ?
C7 C12 1.437(3) . ?
C7 C6 1.403(2) . ?
C7 C8 1.408(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C35 C34 1.377(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(3) . ?
N5 C44 1.159(3) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.398(3) . ?
C3 H3 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.382(3) . ?
C41 C40 1.387(3) . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.385(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.382(3) . ?
C39 H39 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(4) . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 105.026(18) . . ?
N1 Cu1 P1 118.66(4) . . ?
N1 Cu1 P2 126.66(4) . . ?
N1 Cu1 N2 81.61(6) . . ?
N2 Cu1 P1 107.71(4) . . ?
N2 Cu1 P2 113.81(4) . . ?
C25 P1 Cu1 118.74(6) . . ?
C25 P1 C19 106.05(8) . . ?
C25 P1 C18 103.74(8) . . ?
C19 P1 Cu1 116.65(6) . . ?
C19 P1 C18 103.14(8) . . ?
C18 P1 Cu1 106.66(6) . . ?
C32 P2 Cu1 117.17(6) . . ?
C32 P2 C31 102.33(8) . . ?
C38 P2 Cu1 120.25(6) . . ?
C38 P2 C32 104.36(8) . . ?
C38 P2 C31 103.48(8) . . ?
C31 P2 Cu1 107.03(6) . . ?
C17 N4 C13 117.77(17) . . ?
C10 N1 Cu1 130.43(13) . . ?
C10 N1 C6 117.56(16) . . ?
C6 N1 Cu1 111.96(11) . . ?
C1 N2 Cu1 130.28(13) . . ?
C1 N2 C5 117.99(16) . . ?
C5 N2 Cu1 111.68(11) . . ?
C17 N3 C18 121.74(14) . . ?
C17 N3 C31 120.92(14) . . ?
C18 N3 C31 117.10(13) . . ?
N4 C17 N3 116.07(16) . . ?
N4 C17 C16 121.87(16) . . ?
N3 C17 C16 122.06(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.81(18) . . ?
C37 C32 P2 118.82(14) . . ?
C33 C32 P2 122.24(14) . . ?
C33 C32 C37 118.59(17) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.36(19) . . ?
C36 C37 H37 119.8 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.89(17) . . ?
C25 C26 H26 119.6 . . ?
C4 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C4 121.18(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.7(2) . . ?
C26 C25 P1 117.10(13) . . ?
C26 C25 C30 118.83(16) . . ?
C30 C25 P1 123.98(14) . . ?
N4 C13 H13 117.8 . . ?
N4 C13 C14 124.32(19) . . ?
C14 C13 H13 117.8 . . ?
C5 C4 C11 118.9(2) . . ?
C5 C4 C3 117.44(19) . . ?
C3 C4 C11 123.62(19) . . ?
N2 C1 C2 122.66(19) . . ?
N2 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.76(18) . . ?
C29 C28 H28 120.1 . . ?
C20 C19 P1 123.93(15) . . ?
C20 C19 C24 118.75(18) . . ?
C24 C19 P1 117.19(15) . . ?
C43 C38 P2 119.93(13) . . ?
C43 C38 C39 119.06(16) . . ?
C39 C38 P2 121.00(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N2 C5 C4 122.88(17) . . ?
N2 C5 C6 117.09(15) . . ?
C4 C5 C6 120.02(17) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.86(18) . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 120.82(19) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C38 C43 H43 119.8 . . ?
C38 C43 C42 120.49(17) . . ?
C42 C43 H43 119.8 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.59(18) . . ?
C15 C16 H16 120.7 . . ?
C6 C7 C12 119.1(2) . . ?
C6 C7 C8 117.22(19) . . ?
C8 C7 C12 123.64(19) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.96(19) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.17(19) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 117.24(18) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C11 C12 C7 121.37(18) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
N1 C10 H10 118.6 . . ?
N1 C10 C9 122.8(2) . . ?
C9 C10 H10 118.6 . . ?
C2 C3 C4 119.29(18) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
P1 C18 H18A 109.2 . . ?
P1 C18 H18B 109.2 . . ?
N3 C18 P1 112.09(11) . . ?
N3 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.35(17) . . ?
C40 C41 H41 119.8 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.76(17) . . ?
C41 C42 H42 120.1 . . ?
N1 C6 C5 117.41(15) . . ?
N1 C6 C7 123.27(18) . . ?
C7 C6 C5 119.32(17) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
P2 C31 H31A 109.0 . . ?
P2 C31 H31B 109.0 . . ?
N3 C31 P2 112.77(11) . . ?
N3 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.90(18) . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.39(17) . . ?
C40 C39 H39 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.36(18) . . ?
C9 C8 H8 120.3 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
N5 C44 S1 178.2(2) . . ?


_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 2.435
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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-311
_database_code_depnum_ccdc_archive 'CCDC 2091108'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, C N S'
_chemical_formula_sum            'C46 H36 Cu N7 P2 S'
_chemical_formula_weight         844.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 S1 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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.85352(9)
_cell_length_b                   12.59230(11)
_cell_length_c                   18.04231(13)
_cell_angle_alpha                92.8536(6)
_cell_angle_beta                 97.8598(7)
_cell_angle_gamma                112.2880(9)
_cell_volume                     2039.29(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16611
_cell_measurement_temperature    297.30(10)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      3.8450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22197
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00 -30.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00   0.00  212
  4  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00-150.00  212
  5  ω    -83.00 -50.00   0.50    0.50    --    0.00 -19.00 120.00   66
  6  ω    125.00 153.00   0.50    0.50    --   94.60  45.00 -60.00   56
  7  ω     23.00 117.00   0.50    0.50    --   94.60 -61.00 -60.00  188
  8  ω     69.00  97.00   0.50    0.50    --   94.60 -82.00-150.00   56
  9  ω     76.00 106.00   0.50    0.50    --   94.60  45.00 -60.00   60
 10  ω      5.00 117.00   0.50    0.50    --   94.60 -61.00  90.00  224
 11  ω     91.00 117.00   0.50    0.50    --   94.60 -82.00 150.00   52
 12  ω     66.00  92.00   0.50    0.50    --   94.60  78.00  72.51   52
 13  ω     17.00  43.00   0.50    0.50    --   94.60 -82.00-150.00   52
 14  ω     57.00 103.00   0.50    0.50    --   94.60 -82.00  30.00   92
 15  ω     28.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  196
 16  ω      6.00 112.00   0.50    0.50    --   94.60 -15.00 -60.00  212
 17  ω    107.00 133.00   0.50    0.50    --   94.60  78.00  72.51   52
 18  ω     78.00 184.00   0.50    0.50    --   94.60  30.00 -90.00  212
 19  ω     22.00  74.00   0.50    0.50    --   94.60 -82.00-120.00  104
 20  ω     82.00 108.00   0.50    0.50    --   94.60 -82.00-120.00   52
 21  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00  242
 22  ω     53.00 120.00   0.50    0.50    --   94.60 -82.00-180.00  134
 23  ω     71.00 184.00   0.50    0.50    --   94.60  15.00-150.00  226
;
_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      -0.1006488000
_diffrn_orient_matrix_UB_12      0.0585425000
_diffrn_orient_matrix_UB_13      -0.0359193000
_diffrn_orient_matrix_UB_21      -0.0957302000
_diffrn_orient_matrix_UB_22      -0.0344935000
_diffrn_orient_matrix_UB_23      0.0623786000
_diffrn_orient_matrix_UB_31      0.1004483000
_diffrn_orient_matrix_UB_32      0.1143798000
_diffrn_orient_matrix_UB_33      0.0483833000
_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                6578
_reflns_number_total             7166
_reflns_odcompleteness_completeness 99.56
_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         0.340
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.029
_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)+(0.0780P)²+0.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1216
_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:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C8(H8), C39(H39), C3(H3), C9(H9), C41(H41), C2(H2),
 C15(H15), C45(H45), C32(H32), C35(H35), C42(H42), C22(H22), C14(H14), C37(H37),
  C18(H18), C43(H43), C28(H28), C16(H16), C26(H26), C44(H44), C36(H36),
 C38(H38), C17(H17), C13(H13), C31(H31), C25(H25), C23(H23), C24(H24), C29(H29),
  C30(H30)
;
_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 0.52745(3) 0.75564(3) 0.71492(2) 0.03964(11) Uani 1 1 d . . . . .
P1 P 0.31136(6) 0.75801(5) 0.73766(3) 0.04033(14) Uani 1 1 d . . . . .
P2 P 0.68099(6) 0.83388(5) 0.82505(3) 0.03955(14) Uani 1 1 d . . . . .
S1 S -0.48109(15) 0.11386(9) 0.71080(5) 0.1008(3) Uani 1 1 d . . . . .
N1 N 0.58455(18) 0.80216(14) 0.61286(9) 0.0382(4) Uani 1 1 d . . . . .
N5 N 0.44235(19) 0.85530(16) 0.88396(10) 0.0440(4) Uani 1 1 d . . . . .
N2 N 0.55128(19) 0.60632(14) 0.67329(10) 0.0406(4) Uani 1 1 d . . . . .
N6 N 0.4861(2) 0.85153(18) 1.01352(10) 0.0490(4) Uani 1 1 d . . . . .
N3 N 0.7924(2) 0.6896(2) 0.41120(11) 0.0588(5) Uani 1 1 d . . . . .
C5 C 0.6252(2) 0.72645(17) 0.57565(11) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.6132(2) 0.62212(17) 0.61013(11) 0.0369(4) Uani 1 1 d . . . . .
C19 C 0.3862(2) 0.82791(19) 0.95041(12) 0.0436(5) Uani 1 1 d . . . . .
C7 C 0.6629(2) 0.54302(18) 0.57762(12) 0.0426(5) Uani 1 1 d . . . . .
N4 N 0.7943(3) 0.4987(2) 0.48530(13) 0.0637(6) Uani 1 1 d . . . . .
C34 C 0.1896(2) 0.6226(2) 0.76568(12) 0.0442(5) Uani 1 1 d . . . . .
C1 C 0.5867(3) 0.89563(19) 0.58023(13) 0.0465(5) Uani 1 1 d . . . . .
H1 H 0.5604 0.9492 0.6056 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6741(2) 0.74375(19) 0.50625(12) 0.0417(4) Uani 1 1 d . . . . .
C10 C 0.5327(3) 0.50796(19) 0.70347(14) 0.0500(5) Uani 1 1 d . . . . .
H10 H 0.4882 0.4949 0.7462 0.060 Uiso 1 1 calc R . . . .
C12 C 0.7308(2) 0.56881(19) 0.51041(13) 0.0459(5) Uani 1 1 d . . . . .
C11 C 0.7318(2) 0.6643(2) 0.47419(12) 0.0462(5) Uani 1 1 d . . . . .
C40 C 0.1974(2) 0.79856(19) 0.66556(12) 0.0448(5) Uani 1 1 d . . . . .
C20 C 0.6022(2) 0.91290(19) 0.88485(12) 0.0445(5) Uani 1 1 d . . . . .
H20A H 0.6532 0.9241 0.9363 0.053 Uiso 1 1 calc R . . . .
H20B H 0.6225 0.9886 0.8681 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3481(3) 0.8681(2) 0.81801(12) 0.0463(5) Uani 1 1 d . . . . .
H33A H 0.3958 0.9442 0.8024 0.056 Uiso 1 1 calc R . . . .
H33B H 0.2540 0.8625 0.8318 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6432(3) 0.4417(2) 0.61169(15) 0.0535(6) Uani 1 1 d . . . . .
H8 H 0.6752 0.3872 0.5922 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7123(2) 0.72604(19) 0.88049(12) 0.0435(5) Uani 1 1 d . . . . .
C27 C 0.8669(2) 0.9455(2) 0.82902(13) 0.0472(5) Uani 1 1 d . . . . .
C39 C 0.0374(3) 0.5687(2) 0.73809(14) 0.0535(6) Uani 1 1 d . . . . .
H39 H -0.0097 0.6067 0.7079 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6722(3) 0.8414(2) 0.47270(13) 0.0522(5) Uani 1 1 d . . . . .
H3 H 0.7015 0.8552 0.4260 0.063 Uiso 1 1 calc R . . . .
C9 C 0.5763(3) 0.4245(2) 0.67414(16) 0.0566(6) Uani 1 1 d . . . . .
H9 H 0.5602 0.3570 0.6968 0.068 Uiso 1 1 calc R . . . .
C41 C 0.2087(3) 0.7743(2) 0.59116(13) 0.0501(5) Uani 1 1 d . . . . .
H41 H 0.2672 0.7343 0.5804 0.060 Uiso 1 1 calc R . . . .
C2 C 0.6268(3) 0.9155(2) 0.50961(14) 0.0550(6) Uani 1 1 d . . . . .
H2 H 0.6226 0.9796 0.4876 0.066 Uiso 1 1 calc R . . . .
N7 N -0.2375(4) 0.2032(3) 0.6443(2) 0.1033(11) Uani 1 1 d . . . . .
C15 C 0.4356(3) 0.8239(2) 1.07826(14) 0.0577(6) Uani 1 1 d . . . . .
H15 H 0.5054 0.8394 1.1219 0.069 Uiso 1 1 calc R . . . .
C45 C 0.1085(3) 0.8573(3) 0.68044(16) 0.0633(7) Uani 1 1 d . . . . .
H45 H 0.0985 0.8732 0.7298 0.076 Uiso 1 1 calc R . . . .
C32 C 0.9866(3) 0.9607(3) 0.88451(16) 0.0653(7) Uani 1 1 d . . . . .
H32 H 0.9749 0.9119 0.9223 0.078 Uiso 1 1 calc R . . . .
C35 C 0.2557(3) 0.5640(2) 0.81196(15) 0.0605(6) Uani 1 1 d . . . . .
H35 H 0.3570 0.5981 0.8309 0.073 Uiso 1 1 calc R . . . .
C42 C 0.1336(3) 0.8090(2) 0.53273(15) 0.0617(6) Uani 1 1 d . . . . .
H42 H 0.1408 0.7915 0.4831 0.074 Uiso 1 1 calc R . . . .
C46 C -0.3330(5) 0.1689(3) 0.67307(19) 0.0820(10) Uani 1 1 d . . . . .
C22 C 0.7888(3) 0.6636(3) 0.85375(15) 0.0642(7) Uani 1 1 d . . . . .
H22 H 0.8273 0.6804 0.8095 0.077 Uiso 1 1 calc R . . . .
C14 C 0.8549(3) 0.6205(3) 0.38816(15) 0.0694(8) Uani 1 1 d . . . . .
H14 H 0.8992 0.6350 0.3454 0.083 Uiso 1 1 calc R . . . .
C37 C 0.0231(3) 0.4028(3) 0.80151(17) 0.0698(8) Uani 1 1 d . . . . .
H37 H -0.0322 0.3294 0.8132 0.084 Uiso 1 1 calc R . . . .
C18 C 0.2332(3) 0.7746(2) 0.95136(15) 0.0614(6) Uani 1 1 d . . . . .
H18 H 0.1646 0.7564 0.9070 0.074 Uiso 1 1 calc R . . . .
C43 C 0.0486(3) 0.8693(2) 0.54866(17) 0.0663(7) Uani 1 1 d . . . . .
H43 H 0.0004 0.8946 0.5098 0.080 Uiso 1 1 calc R . . . .
C28 C 0.8879(3) 1.0199(2) 0.77319(16) 0.0622(6) Uani 1 1 d . . . . .
H28 H 0.8086 1.0111 0.7356 0.075 Uiso 1 1 calc R . . . .
C16 C 0.2889(3) 0.7747(3) 1.08429(16) 0.0669(7) Uani 1 1 d . . . . .
H16 H 0.2590 0.7586 1.1306 0.080 Uiso 1 1 calc R . . . .
C26 C 0.6559(3) 0.6976(3) 0.94584(15) 0.0625(7) Uani 1 1 d . . . . .
H26 H 0.6057 0.7389 0.9655 0.075 Uiso 1 1 calc R . . . .
C44 C 0.0344(3) 0.8926(3) 0.62177(18) 0.0730(8) Uani 1 1 d . . . . .
H44 H -0.0251 0.9320 0.6320 0.088 Uiso 1 1 calc R . . . .
C36 C 0.1717(4) 0.4554(3) 0.82999(17) 0.0709(7) Uani 1 1 d . . . . .
H36 H 0.2168 0.4179 0.8617 0.085 Uiso 1 1 calc R . . . .
C38 C -0.0441(3) 0.4589(3) 0.75554(17) 0.0669(7) Uani 1 1 d . . . . .
H38 H -0.1450 0.4230 0.7360 0.080 Uiso 1 1 calc R . . . .
C17 C 0.1866(3) 0.7498(3) 1.01892(18) 0.0733(8) Uani 1 1 d . . . . .
H17 H 0.0855 0.7159 1.0208 0.088 Uiso 1 1 calc R . . . .
C13 C 0.8569(3) 0.5272(3) 0.42536(17) 0.0714(8) Uani 1 1 d . . . . .
H13 H 0.9046 0.4828 0.4071 0.086 Uiso 1 1 calc R . . . .
C31 C 1.1245(3) 1.0487(3) 0.8839(2) 0.0832(9) Uani 1 1 d . . . . .
H31 H 1.2046 1.0583 0.9211 0.100 Uiso 1 1 calc R . . . .
C25 C 0.6727(4) 0.6084(3) 0.98277(19) 0.0792(9) Uani 1 1 d . . . . .
H25 H 0.6307 0.5887 1.0258 0.095 Uiso 1 1 calc R . . . .
C23 C 0.8082(4) 0.5769(3) 0.89210(18) 0.0809(9) Uani 1 1 d . . . . .
H23 H 0.8612 0.5369 0.8739 0.097 Uiso 1 1 calc R . . . .
C24 C 0.7505(4) 0.5493(3) 0.95650(19) 0.0798(9) Uani 1 1 d . . . . .
H24 H 0.7640 0.4909 0.9822 0.096 Uiso 1 1 calc R . . . .
C29 C 1.0255(4) 1.1065(3) 0.7732(2) 0.0813(9) Uani 1 1 d . . . . .
H29 H 1.0388 1.1552 0.7354 0.098 Uiso 1 1 calc R . . . .
C30 C 1.1426(3) 1.1208(3) 0.8291(2) 0.0870(10) Uani 1 1 d . . . . .
H30 H 1.2347 1.1800 0.8294 0.104 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 2.2335(6) . ?
Cu1 P2 2.2494(6) . ?
Cu1 N1 2.0472(17) . ?
Cu1 N2 2.0971(17) . ?
P1 C34 1.818(2) . ?
P1 C40 1.821(2) . ?
P1 C33 1.852(2) . ?
P2 C20 1.862(2) . ?
P2 C21 1.819(2) . ?
P2 C27 1.827(2) . ?
S1 C46 1.620(5) . ?
N1 C5 1.349(3) . ?
N1 C1 1.336(3) . ?
N5 C19 1.393(3) . ?
N5 C20 1.460(3) . ?
N5 C33 1.461(3) . ?
N2 C6 1.353(3) . ?
N2 C10 1.336(3) . ?
N6 C19 1.339(3) . ?
N6 C15 1.342(3) . ?
N3 C11 1.352(3) . ?
N3 C14 1.323(3) . ?
C5 C6 1.453(3) . ?
C5 C4 1.400(3) . ?
C6 C7 1.402(3) . ?
C19 C18 1.402(3) . ?
C7 C12 1.456(3) . ?
C7 C8 1.402(3) . ?
N4 C12 1.355(3) . ?
N4 C13 1.316(4) . ?
C34 C39 1.395(3) . ?
C34 C35 1.393(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(3) . ?
C4 C11 1.457(3) . ?
C4 C3 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(3) . ?
C12 C11 1.394(3) . ?
C40 C41 1.390(3) . ?
C40 C45 1.387(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C21 C22 1.389(3) . ?
C21 C26 1.378(3) . ?
C27 C32 1.385(3) . ?
C27 C28 1.392(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(3) . ?
C9 H9 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C2 H2 0.9300 . ?
N7 C46 1.091(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.390(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.368(4) . ?
C37 C38 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(4) . ?
C44 H44 0.9300 . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.359(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.365(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.373(5) . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.97(2) . . ?
N1 Cu1 P1 116.58(5) . . ?
N1 Cu1 P2 123.12(5) . . ?
N1 Cu1 N2 80.22(7) . . ?
N2 Cu1 P1 123.39(5) . . ?
N2 Cu1 P2 110.92(5) . . ?
C34 P1 Cu1 113.15(7) . . ?
C34 P1 C40 106.41(10) . . ?
C34 P1 C33 105.49(10) . . ?
C40 P1 Cu1 119.01(7) . . ?
C40 P1 C33 102.41(10) . . ?
C33 P1 Cu1 109.08(7) . . ?
C20 P2 Cu1 111.07(7) . . ?
C21 P2 Cu1 112.64(7) . . ?
C21 P2 C20 106.18(10) . . ?
C21 P2 C27 104.13(10) . . ?
C27 P2 Cu1 121.59(8) . . ?
C27 P2 C20 99.58(10) . . ?
C5 N1 Cu1 113.53(13) . . ?
C1 N1 Cu1 128.55(14) . . ?
C1 N1 C5 117.92(18) . . ?
C19 N5 C20 120.88(17) . . ?
C19 N5 C33 120.20(17) . . ?
C20 N5 C33 115.10(18) . . ?
C6 N2 Cu1 111.55(13) . . ?
C10 N2 Cu1 130.63(15) . . ?
C10 N2 C6 117.24(18) . . ?
C19 N6 C15 118.1(2) . . ?
C14 N3 C11 115.6(2) . . ?
N1 C5 C6 116.86(17) . . ?
N1 C5 C4 122.98(18) . . ?
C4 C5 C6 120.15(18) . . ?
N2 C6 C5 116.59(17) . . ?
N2 C6 C7 123.13(18) . . ?
C7 C6 C5 120.28(19) . . ?
N5 C19 C18 122.1(2) . . ?
N6 C19 N5 116.63(19) . . ?
N6 C19 C18 121.3(2) . . ?
C6 C7 C12 119.06(19) . . ?
C6 C7 C8 117.8(2) . . ?
C8 C7 C12 123.2(2) . . ?
C13 N4 C12 115.6(2) . . ?
C39 C34 P1 124.09(18) . . ?
C35 C34 P1 117.40(18) . . ?
C35 C34 C39 118.2(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C5 C4 C11 119.22(19) . . ?
C5 C4 C3 117.73(19) . . ?
C3 C4 C11 123.0(2) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(2) . . ?
C9 C10 H10 118.4 . . ?
N4 C12 C7 118.1(2) . . ?
N4 C12 C11 121.5(2) . . ?
C11 C12 C7 120.43(19) . . ?
N3 C11 C4 118.0(2) . . ?
N3 C11 C12 121.7(2) . . ?
C12 C11 C4 120.2(2) . . ?
C41 C40 P1 116.83(17) . . ?
C45 C40 P1 124.30(18) . . ?
C45 C40 C41 118.8(2) . . ?
P2 C20 H20A 108.6 . . ?
P2 C20 H20B 108.6 . . ?
N5 C20 P2 114.68(14) . . ?
N5 C20 H20A 108.6 . . ?
N5 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
P1 C33 H33A 109.0 . . ?
P1 C33 H33B 109.0 . . ?
N5 C33 P1 113.03(14) . . ?
N5 C33 H33A 109.0 . . ?
N5 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C22 C21 P2 118.91(18) . . ?
C26 C21 P2 123.25(17) . . ?
C26 C21 C22 117.7(2) . . ?
C32 C27 P2 123.8(2) . . ?
C32 C27 C28 118.6(2) . . ?
C28 C27 P2 117.62(18) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
N6 C15 H15 117.8 . . ?
N6 C15 C16 124.3(2) . . ?
C16 C15 H15 117.8 . . ?
C40 C45 H45 119.9 . . ?
C40 C45 C44 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
N7 C46 S1 176.4(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C13 122.5(2) . . ?
C13 C14 H14 118.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C19 C18 H18 120.7 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(2) . . ?
C17 C16 H16 121.4 . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.7 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N4 C13 C14 123.0(2) . . ?
N4 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?


_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 2.097
_oxdiff_exptl_absorpt_empirical_full_min 0.599
####################################################################### 
# 
# 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-769
_database_code_depnum_ccdc_archive 'CCDC 2174925'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C45 H36 Cu N6 P2, 3(C H4 O)'
_chemical_formula_sum            'C48 H48 Br Cu N6 O3 P2'
_chemical_formula_weight         962.31
_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                   12.94130(10)
_cell_length_b                   16.47510(10)
_cell_length_c                   21.8307(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3040(10)
_cell_angle_gamma                90
_cell_volume                     4579.44(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15381
_cell_measurement_temperature    286(6)
_cell_measurement_theta_max      74.0760
_cell_measurement_theta_min      4.3250
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         4.117
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -15.00  12.00   0.50    0.50    --    0.00  77.00-150.00   54
  2  ω     55.00  89.00   0.50    0.50    --    0.00  82.00 -60.00   68
  3  ω    -29.00  41.00   0.50    0.50    --    0.00  82.00 -60.00  140
  4  ω     41.00  68.00   0.50    0.50    --    0.00  77.00-150.00   54
  5  ω    -89.00 -16.00   0.50    0.50    --    0.00 -77.00 120.00  146
  6  ω     12.00 105.00   0.50    1.00    --   94.00 -30.00   0.00  186
  7  ω      8.00 102.00   0.50    1.00    --   94.00 -15.00 -90.00  188
  8  ω     60.00  87.00   0.50    1.00    --   94.00 -15.00   0.00   54
  9  ω      7.00 102.00   0.50    1.00    --   94.00 -61.00-120.00  190
 10  ω     48.00 113.00   0.50    1.00    --   94.00 -61.00 -30.00  130
 11  ω     66.00 108.00   0.50    1.00    --   94.00 -77.00-180.00   84
 12  ω      6.00 105.00   0.50    1.00    --   94.00 -30.00 -90.00  198
 13  ω     68.00 122.00   0.50    1.00    --   94.00 -82.00-127.33  108
 14  ω     78.00 104.00   0.50    1.00    --   94.00 -82.00-180.00   52
 15  ω     12.00  38.00   0.50    1.00    --   94.00 -82.00-127.33   52
;
_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      0.0896676000
_diffrn_orient_matrix_UB_12      -0.0056452000
_diffrn_orient_matrix_UB_13      -0.0376988000
_diffrn_orient_matrix_UB_21      0.0808955000
_diffrn_orient_matrix_UB_22      0.0140610000
_diffrn_orient_matrix_UB_23      0.0599185000
_diffrn_orient_matrix_UB_31      0.0068967000
_diffrn_orient_matrix_UB_32      -0.0923018000
_diffrn_orient_matrix_UB_33      0.0114607000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7885
_reflns_number_total             9111
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.107
_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     556
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.047
_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)+(0.0980P)²+1.5087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1551
_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
 C1-O47 = C2-O46 = O3-C48
 1.43 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O46(H46A), O47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58373(4) 0.54842(3) 0.16718(3) 0.10794(19) Uani 1 1 d . . . . .
Cu1 Cu 0.23547(3) 0.30936(2) 0.33665(2) 0.04686(12) Uani 1 1 d . . . . .
P1 P 0.11913(5) 0.29503(4) 0.24803(3) 0.04613(15) Uani 1 1 d . . . . .
P2 P 0.28176(5) 0.18206(4) 0.36780(3) 0.04780(16) Uani 1 1 d . . . . .
N1 N 0.34482(15) 0.40179(12) 0.35345(9) 0.0462(4) Uani 1 1 d . . . . .
N2 N 0.18251(16) 0.36859(13) 0.40966(10) 0.0523(5) Uani 1 1 d . . . . .
N3 N 0.4442(2) 0.62792(15) 0.49169(12) 0.0691(6) Uani 1 1 d . . . . .
N4 N 0.2714(3) 0.59416(18) 0.54963(13) 0.0832(8) Uani 1 1 d . . . . .
N5 N 0.18469(17) 0.13093(12) 0.25123(9) 0.0511(5) Uani 1 1 d . . . . .
N6 N 0.2469(2) 0.16465(15) 0.16272(11) 0.0646(6) Uani 1 1 d . . . . .
C3 C 0.2616(3) 0.3950(2) 0.11450(16) 0.0754(8) Uani 1 1 d . . . . .
H3 H 0.327034 0.417197 0.112659 0.091 Uiso 1 1 calc R U . . .
C4 C 0.1886(3) 0.3863(2) 0.06104(15) 0.0814(9) Uani 1 1 d . . . . .
H4 H 0.204503 0.402551 0.023010 0.098 Uiso 1 1 calc R U . . .
C5 C 0.0924(3) 0.3537(2) 0.06369(14) 0.0833(10) Uani 1 1 d . . . . .
H5 H 0.042668 0.348946 0.027432 0.100 Uiso 1 1 calc R U . . .
C6 C 0.0683(3) 0.3278(2) 0.11959(13) 0.0682(7) Uani 1 1 d . . . . .
H6 H 0.003026 0.304799 0.120740 0.082 Uiso 1 1 calc R U . . .
C7 C -0.0121(2) 0.32882(16) 0.25554(12) 0.0540(6) Uani 1 1 d . . . . .
C8 C -0.0605(2) 0.39638(19) 0.22511(14) 0.0651(7) Uani 1 1 d . . . . .
H8 H -0.028850 0.423560 0.196002 0.078 Uiso 1 1 calc R U . . .
C9 C -0.1562(3) 0.4237(3) 0.23792(18) 0.0855(10) Uani 1 1 d . . . . .
H9 H -0.187790 0.469252 0.217426 0.103 Uiso 1 1 calc R U . . .
C10 C -0.2039(3) 0.3846(3) 0.2800(2) 0.1041(14) Uani 1 1 d . . . . .
H10 H -0.267834 0.403144 0.288365 0.125 Uiso 1 1 calc R U . . .
C11 C -0.1568(3) 0.3171(3) 0.3103(2) 0.1043(14) Uani 1 1 d . . . . .
H11 H -0.189391 0.290161 0.339116 0.125 Uiso 1 1 calc R U . . .
C12 C -0.0623(3) 0.2893(2) 0.29849(17) 0.0776(9) Uani 1 1 d . . . . .
H12 H -0.031512 0.243746 0.319318 0.093 Uiso 1 1 calc R U . . .
C13 C 0.0955(2) 0.18424(15) 0.23081(13) 0.0547(6) Uani 1 1 d . . . . .
H13A H 0.037728 0.166532 0.250388 0.066 Uiso 1 1 calc R U . . .
H13B H 0.073580 0.177814 0.186205 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2594(2) 0.11902(14) 0.21369(11) 0.0497(5) Uani 1 1 d . . . . .
C15 C 0.3384(2) 0.06146(17) 0.22742(13) 0.0611(6) Uani 1 1 d . . . . .
H15 H 0.344305 0.029296 0.262885 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4076(3) 0.0536(2) 0.18686(16) 0.0754(8) Uani 1 1 d . . . . .
H16 H 0.461218 0.015315 0.194675 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3984(3) 0.1013(2) 0.13539(17) 0.0835(10) Uani 1 1 d . . . . .
H17 H 0.446397 0.097472 0.108523 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3170(3) 0.1549(2) 0.12411(15) 0.0779(9) Uani 1 1 d . . . . .
H18 H 0.309299 0.186231 0.088159 0.094 Uiso 1 1 calc R U . . .
C19 C 0.2025(2) 0.10616(15) 0.31607(12) 0.0525(5) Uani 1 1 d . . . . .
H19A H 0.238724 0.054368 0.320244 0.063 Uiso 1 1 calc R U . . .
H19B H 0.135339 0.098887 0.329207 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4165(2) 0.14821(16) 0.36860(11) 0.0541(6) Uani 1 1 d . . . . .
C21 C 0.4780(3) 0.1916(2) 0.33342(17) 0.0738(9) Uani 1 1 d . . . . .
H21 H 0.451038 0.237372 0.311181 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5796(3) 0.1659(3) 0.3320(2) 0.1012(15) Uani 1 1 d . . . . .
H22 H 0.620557 0.194093 0.308167 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6201(3) 0.0987(3) 0.3656(2) 0.1058(16) Uani 1 1 d . . . . .
H23 H 0.688942 0.082685 0.365487 0.127 Uiso 1 1 calc R U . . .
C24 C 0.5590(3) 0.0556(3) 0.39927(19) 0.0949(13) Uani 1 1 d . . . . .
H24 H 0.585791 0.009213 0.420701 0.114 Uiso 1 1 calc R U . . .
C25 C 0.4588(3) 0.0802(2) 0.40155(14) 0.0703(8) Uani 1 1 d . . . . .
H25 H 0.418680 0.051202 0.425353 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2599(2) 0.15678(19) 0.44596(12) 0.0632(7) Uani 1 1 d . . . . .
C27 C 0.1998(4) 0.0916(2) 0.45912(18) 0.0908(11) Uani 1 1 d . . . . .
H27 H 0.167908 0.057429 0.427406 0.109 Uiso 1 1 calc R U . . .
C28 C 0.1875(5) 0.0779(4) 0.5208(2) 0.125(2) Uani 1 1 d . . . . .
H28 H 0.148454 0.033344 0.529544 0.150 Uiso 1 1 calc R U . . .
C29 C 0.2296(5) 0.1261(5) 0.5672(2) 0.133(3) Uani 1 1 d . . . . .
H29 H 0.219911 0.115443 0.607567 0.160 Uiso 1 1 calc R U . . .
C30 C 0.2887(4) 0.1930(4) 0.55486(18) 0.123(2) Uani 1 1 d . . . . .
H30 H 0.318225 0.227222 0.587168 0.148 Uiso 1 1 calc R U . . .
C31 C 0.3036(3) 0.2089(3) 0.49394(14) 0.0871(11) Uani 1 1 d . . . . .
H31 H 0.342344 0.253847 0.485623 0.104 Uiso 1 1 calc R U . . .
C32 C 0.1023(2) 0.3495(2) 0.43771(15) 0.0709(8) Uani 1 1 d . . . . .
H32 H 0.060067 0.305443 0.423065 0.085 Uiso 1 1 calc R U . . .
C33 C 0.0797(3) 0.3933(2) 0.48819(18) 0.0854(10) Uani 1 1 d . . . . .
H33 H 0.022784 0.378682 0.506430 0.102 Uiso 1 1 calc R U . . .
C34 C 0.1408(3) 0.4576(2) 0.51091(15) 0.0750(8) Uani 1 1 d . . . . .
H34 H 0.125752 0.487295 0.544444 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2266(2) 0.47824(16) 0.48303(12) 0.0562(6) Uani 1 1 d . . . . .
C36 C 0.24448(19) 0.43147(14) 0.43256(10) 0.0456(5) Uani 1 1 d . . . . .
C37 C 0.33197(18) 0.45007(13) 0.40160(10) 0.0433(5) Uani 1 1 d . . . . .
C38 C 0.3991(2) 0.51509(14) 0.42172(11) 0.0488(5) Uani 1 1 d . . . . .
C39 C 0.3792(2) 0.56459(15) 0.47364(12) 0.0553(6) Uani 1 1 d . . . . .
C40 C 0.2946(2) 0.54683(16) 0.50293(12) 0.0597(6) Uani 1 1 d . . . . .
C41 C 0.4818(2) 0.53098(16) 0.39008(13) 0.0569(6) Uani 1 1 d . . . . .
H41 H 0.527626 0.573866 0.402162 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4941(2) 0.48283(17) 0.34146(14) 0.0612(6) Uani 1 1 d . . . . .
H42 H 0.548541 0.492557 0.319809 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4247(2) 0.41871(17) 0.32410(12) 0.0552(6) Uani 1 1 d . . . . .
H43 H 0.434306 0.386293 0.290696 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4210(4) 0.6723(2) 0.53745(17) 0.0856(11) Uani 1 1 d . . . . .
H44 H 0.463868 0.716246 0.551432 0.103 Uiso 1 1 calc R U . . .
C45 C 0.3358(4) 0.6563(2) 0.56564(19) 0.0991(13) Uani 1 1 d . . . . .
H45 H 0.322900 0.690602 0.597247 0.119 Uiso 1 1 calc R U . . .
C46 C 0.2382(2) 0.37098(17) 0.17106(13) 0.0585(6) Uani 1 1 d . . . . .
H46 H 0.287417 0.378079 0.207278 0.070 Uiso 1 1 calc R U . . .
C47 C 0.1414(2) 0.33622(16) 0.17412(11) 0.0522(5) Uani 1 1 d . . . . .
O3 O 0.0893(9) 0.8025(4) 0.5694(3) 0.252(4) Uani 1 1 d D . . . .
H3A H 0.128445 0.835111 0.590515 0.377 Uiso 1 1 calc R U . . .
C48 C 0.0804(7) 0.8215(5) 0.5103(3) 0.177(3) Uani 1 1 d D . . . .
H48A H 0.098350 0.877589 0.506499 0.266 Uiso 1 1 calc R U . . .
H48B H 0.009314 0.812600 0.489669 0.266 Uiso 1 1 calc R U . . .
H48C H 0.126893 0.788181 0.491445 0.266 Uiso 1 1 calc R U . . .
O46 O 0.6698(4) 0.6143(5) 0.3137(3) 0.199(3) Uani 1 1 d D . . . .
H46A H 0.647759 0.599795 0.277764 0.298 Uiso 1 1 calc R U . . .
C2 C 0.7711(5) 0.6308(6) 0.3203(4) 0.182(3) Uani 1 1 d D . . . .
H2A H 0.781617 0.674228 0.292749 0.273 Uiso 1 1 calc R U . . .
H2B H 0.808148 0.583422 0.310430 0.273 Uiso 1 1 calc R U . . .
H2C H 0.797245 0.646686 0.362536 0.273 Uiso 1 1 calc R U . . .
O47 O 0.5201(4) 0.3667(3) 0.2106(2) 0.1429(15) Uani 1 1 d D . . . .
H47 H 0.511942 0.409361 0.190950 0.214 Uiso 1 1 calc R U . . .
C1 C 0.5390(5) 0.3064(4) 0.1729(3) 0.135(2) Uani 1 1 d D . . . .
H1A H 0.518850 0.323191 0.130320 0.203 Uiso 1 1 calc R U . . .
H1B H 0.499162 0.259365 0.180239 0.203 Uiso 1 1 calc R U . . .
H1C H 0.612504 0.293475 0.181118 0.203 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2414(7) . ?
Cu1 P2 2.2525(7) . ?
Cu1 N1 2.066(2) . ?
Cu1 N2 2.086(2) . ?
P1 C7 1.822(3) . ?
P1 C13 1.878(3) . ?
P1 C47 1.820(3) . ?
P2 C19 1.865(3) . ?
P2 C20 1.828(3) . ?
P2 C26 1.827(3) . ?
N1 C37 1.352(3) . ?
N1 C43 1.339(3) . ?
N2 C32 1.334(3) . ?
N2 C36 1.350(3) . ?
N3 C39 1.354(4) . ?
N3 C44 1.315(4) . ?
N4 C40 1.359(4) . ?
N4 C45 1.326(5) . ?
N5 C13 1.455(3) . ?
N5 C14 1.388(3) . ?
N5 C19 1.452(3) . ?
N6 C14 1.329(3) . ?
N6 C18 1.354(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C3 C46 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9300 . ?
C6 C47 1.389(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.394(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.398(4) . ?
C20 C25 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(5) . ?
C26 C31 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.324(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(4) . ?
C35 C36 1.397(3) . ?
C35 C40 1.450(4) . ?
C36 C37 1.451(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.456(4) . ?
C38 C41 1.398(4) . ?
C39 C40 1.394(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.389(4) . ?
O3 H3A 0.8200 . ?
O3 C48 1.313(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O46 H46A 0.8200 . ?
O46 C2 1.322(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O47 H47 0.8200 . ?
O47 C1 1.341(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 105.30(3) . . ?
N1 Cu1 P1 124.31(6) . . ?
N1 Cu1 P2 119.72(6) . . ?
N1 Cu1 N2 80.09(8) . . ?
N2 Cu1 P1 116.55(6) . . ?
N2 Cu1 P2 108.11(6) . . ?
C7 P1 Cu1 112.52(9) . . ?
C7 P1 C13 101.18(12) . . ?
C13 P1 Cu1 109.60(8) . . ?
C47 P1 Cu1 122.51(9) . . ?
C47 P1 C7 105.30(12) . . ?
C47 P1 C13 103.35(12) . . ?
C19 P2 Cu1 110.72(8) . . ?
C20 P2 Cu1 119.26(10) . . ?
C20 P2 C19 102.80(12) . . ?
C26 P2 Cu1 114.65(9) . . ?
C26 P2 C19 104.62(14) . . ?
C26 P2 C20 103.19(12) . . ?
C37 N1 Cu1 113.32(15) . . ?
C43 N1 Cu1 129.14(17) . . ?
C43 N1 C37 117.5(2) . . ?
C32 N2 Cu1 129.0(2) . . ?
C32 N2 C36 118.1(2) . . ?
C36 N2 Cu1 112.78(15) . . ?
C44 N3 C39 115.8(3) . . ?
C45 N4 C40 115.3(3) . . ?
C14 N5 C13 120.2(2) . . ?
C14 N5 C19 122.0(2) . . ?
C19 N5 C13 116.6(2) . . ?
C14 N6 C18 117.3(3) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C46 120.2(3) . . ?
C46 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C47 120.0(3) . . ?
C47 C6 H6 120.0 . . ?
C8 C7 P1 123.4(2) . . ?
C8 C7 C12 118.2(3) . . ?
C12 C7 P1 118.2(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13A 108.4 . . ?
P1 C13 H13B 108.4 . . ?
N5 C13 P1 115.68(17) . . ?
N5 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
N6 C14 N5 114.9(2) . . ?
N6 C14 C15 122.8(3) . . ?
C15 C14 N5 122.2(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
N6 C18 C17 123.2(3) . . ?
N6 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
P2 C19 H19A 109.2 . . ?
P2 C19 H19B 109.2 . . ?
N5 C19 P2 112.10(17) . . ?
N5 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 P2 118.3(2) . . ?
C25 C20 P2 122.5(2) . . ?
C25 C20 C21 119.1(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 123.8(3) . . ?
C27 C26 C31 119.3(3) . . ?
C31 C26 P2 116.9(3) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.3(5) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.4(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N2 C32 H32 118.9 . . ?
N2 C32 C33 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C40 123.0(3) . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 C40 119.3(2) . . ?
N2 C36 C35 123.0(2) . . ?
N2 C36 C37 116.8(2) . . ?
C35 C36 C37 120.2(2) . . ?
N1 C37 C36 116.9(2) . . ?
N1 C37 C38 122.6(2) . . ?
C38 C37 C36 120.5(2) . . ?
C37 C38 C39 119.1(2) . . ?
C41 C38 C37 118.4(2) . . ?
C41 C38 C39 122.5(2) . . ?
N3 C39 C38 118.1(3) . . ?
N3 C39 C40 121.7(3) . . ?
C40 C39 C38 120.1(2) . . ?
N4 C40 C35 117.9(3) . . ?
N4 C40 C39 121.4(3) . . ?
C39 C40 C35 120.7(2) . . ?
C38 C41 H41 120.5 . . ?
C42 C41 C38 119.0(2) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
N1 C43 C42 122.8(2) . . ?
N1 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
N3 C44 H44 118.6 . . ?
N3 C44 C45 122.8(3) . . ?
C45 C44 H44 118.6 . . ?
N4 C45 C44 122.9(3) . . ?
N4 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C3 C46 H46 119.8 . . ?
C3 C46 C47 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C6 C47 P1 122.1(2) . . ?
C6 C47 C46 118.8(3) . . ?
C46 C47 P1 118.90(19) . . ?
C48 O3 H3A 109.5 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 O46 H46A 109.5 . . ?
O46 C2 H2A 109.5 . . ?
O46 C2 H2B 109.5 . . ?
O46 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 O47 H47 109.5 . . ?
O47 C1 H1A 109.5 . . ?
O47 C1 H1B 109.5 . . ?
O47 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C7 C8 112.4(2) . . . . ?
Cu1 P1 C7 C12 -61.4(3) . . . . ?
Cu1 P1 C13 N5 -32.0(2) . . . . ?
Cu1 P1 C47 C6 -179.2(2) . . . . ?
Cu1 P1 C47 C46 6.4(3) . . . . ?
Cu1 P2 C19 N5 38.7(2) . . . . ?
Cu1 P2 C20 C21 -18.7(2) . . . . ?
Cu1 P2 C20 C25 162.85(19) . . . . ?
Cu1 P2 C26 C27 124.0(3) . . . . ?
Cu1 P2 C26 C31 -53.3(3) . . . . ?
Cu1 N1 C37 C36 -1.3(2) . . . . ?
Cu1 N1 C37 C38 178.43(17) . . . . ?
Cu1 N1 C43 C42 -178.7(2) . . . . ?
Cu1 N2 C32 C33 176.9(3) . . . . ?
Cu1 N2 C36 C35 -177.65(19) . . . . ?
Cu1 N2 C36 C37 3.2(3) . . . . ?
P1 C7 C8 C9 -173.3(3) . . . . ?
P1 C7 C12 C11 173.8(3) . . . . ?
P2 C20 C21 C22 -178.3(2) . . . . ?
P2 C20 C25 C24 177.9(2) . . . . ?
P2 C26 C27 C28 -179.6(3) . . . . ?
P2 C26 C31 C30 179.4(3) . . . . ?
N1 C37 C38 C39 179.5(2) . . . . ?
N1 C37 C38 C41 0.8(3) . . . . ?
N2 C32 C33 C34 -0.6(6) . . . . ?
N2 C36 C37 N1 -1.3(3) . . . . ?
N2 C36 C37 C38 179.0(2) . . . . ?
N3 C39 C40 N4 2.3(4) . . . . ?
N3 C39 C40 C35 -179.5(2) . . . . ?
N3 C44 C45 N4 1.2(7) . . . . ?
N5 C14 C15 C16 179.1(3) . . . . ?
N6 C14 C15 C16 1.7(4) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C46 C47 P1 173.2(2) . . . . ?
C3 C46 C47 C6 -1.4(4) . . . . ?
C4 C3 C46 C47 1.4(5) . . . . ?
C4 C5 C6 C47 1.2(5) . . . . ?
C5 C6 C47 P1 -174.3(3) . . . . ?
C5 C6 C47 C46 0.1(5) . . . . ?
C7 P1 C13 N5 -151.0(2) . . . . ?
C7 P1 C47 C6 -49.0(3) . . . . ?
C7 P1 C47 C46 136.6(2) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C13 P1 C7 C8 -130.7(2) . . . . ?
C13 P1 C7 C12 55.5(3) . . . . ?
C13 P1 C47 C6 56.7(3) . . . . ?
C13 P1 C47 C46 -117.7(2) . . . . ?
C13 N5 C14 N6 5.7(3) . . . . ?
C13 N5 C14 C15 -171.9(2) . . . . ?
C13 N5 C19 P2 -85.4(2) . . . . ?
C14 N5 C13 P1 -85.0(3) . . . . ?
C14 N5 C19 P2 81.7(2) . . . . ?
C14 N6 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C16 C17 C18 N6 2.1(5) . . . . ?
C18 N6 C14 N5 -179.4(2) . . . . ?
C18 N6 C14 C15 -1.8(4) . . . . ?
C19 P2 C20 C21 104.2(2) . . . . ?
C19 P2 C20 C25 -74.2(2) . . . . ?
C19 P2 C26 C27 2.6(3) . . . . ?
C19 P2 C26 C31 -174.7(2) . . . . ?
C19 N5 C13 P1 82.3(3) . . . . ?
C19 N5 C14 N6 -161.0(2) . . . . ?
C19 N5 C14 C15 21.4(3) . . . . ?
C20 P2 C19 N5 -89.8(2) . . . . ?
C20 P2 C26 C27 -104.7(3) . . . . ?
C20 P2 C26 C31 78.0(2) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C23 C24 C25 C20 1.6(5) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
C26 P2 C19 N5 162.69(18) . . . . ?
C26 P2 C20 C21 -147.2(2) . . . . ?
C26 P2 C20 C25 34.4(3) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C26 C31 C30 2.0(5) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C31 C26 C27 C28 -2.4(5) . . . . ?
C32 N2 C36 C35 -1.7(4) . . . . ?
C32 N2 C36 C37 179.2(2) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C33 C34 C35 C40 178.4(3) . . . . ?
C34 C35 C36 N2 0.6(4) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C34 C35 C40 N4 -1.9(4) . . . . ?
C34 C35 C40 C39 179.8(3) . . . . ?
C35 C36 C37 N1 179.5(2) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 N2 C32 C33 1.6(5) . . . . ?
C36 C35 C40 N4 176.0(3) . . . . ?
C36 C35 C40 C39 -2.2(4) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C36 C37 C38 C41 -179.5(2) . . . . ?
C37 N1 C43 C42 0.4(4) . . . . ?
C37 C38 C39 N3 -179.0(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 C38 C41 C42 -0.3(4) . . . . ?
C38 C39 C40 N4 -177.0(3) . . . . ?
C38 C39 C40 C35 1.2(4) . . . . ?
C38 C41 C42 C43 -0.1(4) . . . . ?
C39 N3 C44 C45 -0.3(5) . . . . ?
C39 C38 C41 C42 -178.9(2) . . . . ?
C40 N4 C45 C44 -0.3(6) . . . . ?
C40 C35 C36 N2 -177.4(2) . . . . ?
C40 C35 C36 C37 1.7(4) . . . . ?
C41 C38 C39 N3 -0.4(4) . . . . ?
C41 C38 C39 C40 179.0(2) . . . . ?
C41 C42 C43 N1 0.1(4) . . . . ?
C43 N1 C37 C36 179.4(2) . . . . ?
C43 N1 C37 C38 -0.9(3) . . . . ?
C44 N3 C39 C38 177.9(3) . . . . ?
C44 N3 C39 C40 -1.4(4) . . . . ?
C45 N4 C40 C35 -179.6(3) . . . . ?
C45 N4 C40 C39 -1.4(5) . . . . ?
C46 C3 C4 C5 0.0(6) . . . . ?
C47 P1 C7 C8 -23.3(3) . . . . ?
C47 P1 C7 C12 162.9(3) . . . . ?
C47 P1 C13 N5 100.1(2) . . . . ?


_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 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.528
