# 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 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2075019'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_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         'C61 H52 Cu2 N8 P2, 2(C H3 O), C H4 O'
_chemical_formula_sum            'C64 H62 Cu2 N8 O3 P2'
_chemical_formula_weight         1180.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.7324(2)
_cell_length_b                   20.7132(3)
_cell_length_c                   23.3587(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.466(2)
_cell_angle_gamma                90
_cell_volume                     5650.71(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.614
_cell_measurement_theta_min      3.845
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22763
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.130
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                9905
_reflns_number_total             10043
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.059
_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)+(0.1854P)²+5.2003P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2129
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C35(H35A,H35B)
2.b Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C61(H61A,H61B,
 H61C)
2.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C31(H31), C9(H9), C50(H50), C23(H23), C24(H24), C26(H26), C2(H2),
 C27(H27), C53(H53), C57(H57), C28(H28), C32(H32), C18(H18), C34(H34), C11(H11),
  C46(H46), C47(H47), C58(H58), C44(H44), C41(H41), C10(H10), C45(H45), C8(H8),
 C52(H52), C37(H37), C38(H38), C40(H40), C43(H43), C3(H3), C21(H21), C33(H33),
 C22(H22), C39(H39), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44700(7) 0.31943(5) 0.55663(4) 0.0240(3) Uani 1 1 d . . . . .
Cu2 Cu 0.43192(8) 0.61481(5) 0.40608(4) 0.0244(3) Uani 1 1 d . . . . .
P1 P 0.55669(12) 0.40564(8) 0.54307(7) 0.0201(3) Uani 1 1 d . . . . .
P2 P 0.36163(13) 0.51742(8) 0.38082(7) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.3000(5) 0.3053(3) 0.4976(3) 0.0250(11) Uani 1 1 d . . . . .
N7 N 0.4271(5) 0.6415(3) 0.4923(3) 0.0257(12) Uani 1 1 d . . . . .
N4 N 0.3693(5) 0.4729(3) 0.4946(2) 0.0211(10) Uani 1 1 d . . . . .
N1 N 0.3185(5) 0.3393(3) 0.6106(3) 0.0246(11) Uani 1 1 d . . . . .
N6 N 0.6097(5) 0.6190(3) 0.4333(3) 0.0256(12) Uani 1 1 d . . . . .
N5 N 0.2846(5) 0.5048(3) 0.5760(3) 0.0290(12) Uani 1 1 d . . . . .
C30 C 0.2703(6) 0.4843(3) 0.5212(3) 0.0229(13) Uani 1 1 d . . . . .
C56 C 0.6300(6) 0.6350(3) 0.4900(3) 0.0237(13) Uani 1 1 d . . . . .
C49 C 0.8122(7) 0.6143(4) 0.4281(4) 0.0313(16) Uani 1 1 d . . . . .
H49 H 0.8739 0.6061 0.4055 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5835(8) 0.2070(5) 0.6157(4) 0.046(2) Uani 1 1 d . . . . .
C62 C 0.3516(8) 0.7261(4) 0.3237(3) 0.0350(17) Uani 1 1 d . . . . .
C5 C 0.2015(6) 0.3175(3) 0.5231(3) 0.0262(14) Uani 1 1 d . . . . .
C25 C 0.6541(5) 0.3967(3) 0.4864(3) 0.0221(12) Uani 1 1 d . . . . .
C29 C 0.4809(5) 0.4833(3) 0.5251(3) 0.0203(12) Uani 1 1 d . . . . .
H29A H 0.4721 0.5074 0.5610 0.024 Uiso 1 1 calc R . . . .
H29B H 0.5278 0.5099 0.5010 0.024 Uiso 1 1 calc R . . . .
C55 C 0.5324(6) 0.6470(3) 0.5212(3) 0.0251(13) Uani 1 1 d . . . . .
C6 C 0.2115(6) 0.3349(3) 0.5827(3) 0.0243(13) Uani 1 1 d . . . . .
C1 C 0.2933(6) 0.2864(3) 0.4434(3) 0.0281(14) Uani 1 1 d . . . . .
C31 C 0.1610(6) 0.4747(4) 0.4924(3) 0.0289(14) Uani 1 1 d . . . . .
H31 H 0.1519 0.4594 0.4538 0.035 Uiso 1 1 calc R . . . .
C59 C 0.3352(6) 0.6538(3) 0.5203(3) 0.0272(14) Uani 1 1 d . . . . .
C35 C 0.3677(6) 0.4509(3) 0.4362(3) 0.0231(13) Uani 1 1 d . . . . .
H35A H 0.3005 0.4224 0.4277 0.028 Uiso 1 1 calc R . . . .
H35B H 0.4372 0.4246 0.4326 0.028 Uiso 1 1 calc R . . . .
C54 C 0.5497(6) 0.6648(3) 0.5800(3) 0.0266(14) Uani 1 1 d . . . . .
C9 C -0.0077(6) 0.3220(4) 0.5222(4) 0.0343(17) Uani 1 1 d . . . . .
H9 H -0.0814 0.3186 0.5017 0.041 Uiso 1 1 calc R . . . .
C50 C 0.8338(7) 0.6291(4) 0.4850(4) 0.0316(15) Uani 1 1 d . . . . .
H50 H 0.9103 0.6312 0.5023 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7912(6) 0.4385(4) 0.4240(3) 0.0279(14) Uani 1 1 d . . . . .
H23 H 0.8351 0.4736 0.4117 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1120(6) 0.3447(4) 0.6108(3) 0.0292(14) Uani 1 1 d . . . . .
C48 C 0.6970(6) 0.6111(3) 0.4024(3) 0.0254(13) Uani 1 1 d . . . . .
C24 C 0.7198(5) 0.4476(3) 0.4676(3) 0.0235(13) Uani 1 1 d . . . . .
H24 H 0.7157 0.4889 0.4850 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3309(6) 0.3514(4) 0.6669(3) 0.0285(14) Uani 1 1 d . . . . .
C26 C 0.6660(6) 0.3360(4) 0.4619(3) 0.0261(13) Uani 1 1 d . . . . .
H26 H 0.6255 0.3004 0.4757 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4294(6) 0.4791(3) 0.3214(3) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.1854(7) 0.2795(3) 0.4106(3) 0.0307(15) Uani 1 1 d . . . . .
H2 H 0.1823 0.2668 0.3714 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6619(6) 0.4305(4) 0.6018(3) 0.0286(14) Uani 1 1 d . . . . .
C27 C 0.7358(6) 0.3264(4) 0.4177(4) 0.0301(15) Uani 1 1 d . . . . .
H27 H 0.7409 0.2850 0.4007 0.036 Uiso 1 1 calc R . . . .
C51 C 0.7404(7) 0.6413(4) 0.5180(3) 0.0296(14) Uani 1 1 d . . . . .
C53 C 0.6646(7) 0.6716(4) 0.6065(3) 0.0328(16) Uani 1 1 d . . . . .
H53 H 0.6765 0.6843 0.6457 0.039 Uiso 1 1 calc R . . . .
C57 C 0.4509(7) 0.6765(4) 0.6089(3) 0.0346(17) Uani 1 1 d . . . . .
H57 H 0.4578 0.6883 0.6483 0.041 Uiso 1 1 calc R . . . .
C60 C 0.2195(7) 0.6499(4) 0.4869(3) 0.0308(15) Uani 1 1 d . . . . .
H60A H 0.1600 0.6599 0.5123 0.046 Uiso 1 1 calc R . . . .
H60B H 0.2075 0.6062 0.4713 0.046 Uiso 1 1 calc R . . . .
H60C H 0.2155 0.6810 0.4551 0.046 Uiso 1 1 calc R . . . .
O2 O 0.3307(8) 0.8365(4) 0.2549(4) 0.067(2) Uani 1 1 d . . . . .
C28 C 0.7984(6) 0.3781(4) 0.3984(3) 0.0279(14) Uani 1 1 d . . . . .
H28 H 0.8456 0.3721 0.3680 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2095(6) 0.5154(4) 0.3531(3) 0.0283(14) Uani 1 1 d . . . . .
C32 C 0.0668(7) 0.4882(4) 0.5219(4) 0.0363(17) Uani 1 1 d . . . . .
H32 H -0.0082 0.4813 0.5037 0.044 Uiso 1 1 calc R . . . .
N3 N 0.5295(7) 0.2435(4) 0.5864(4) 0.0486(19) Uani 1 1 d . . . . .
C18 C 0.6999(6) 0.4943(5) 0.6089(3) 0.0332(16) Uani 1 1 d . . . . .
H18 H 0.6637 0.5273 0.5855 0.040 Uiso 1 1 calc R . . . .
C34 C 0.1893(8) 0.5183(4) 0.6023(4) 0.0388(18) Uani 1 1 d . . . . .
H34 H 0.1993 0.5338 0.6408 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2342(7) 0.3608(5) 0.6978(4) 0.0369(17) Uani 1 1 d . . . . .
H11 H 0.2443 0.3691 0.7380 0.044 Uiso 1 1 calc R . . . .
C46 C 0.5865(6) 0.4232(4) 0.2845(3) 0.0316(15) Uani 1 1 d . . . . .
H46 H 0.6551 0.3989 0.2915 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5295(6) 0.4448(4) 0.3306(3) 0.0301(15) Uani 1 1 d . . . . .
H47 H 0.5603 0.4356 0.3688 0.036 Uiso 1 1 calc R . . . .
C58 C 0.3450(7) 0.6707(4) 0.5788(3) 0.0312(15) Uani 1 1 d . . . . .
H58 H 0.2780 0.6781 0.5977 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4499(6) 0.3557(5) 0.6965(3) 0.0358(17) Uani 1 1 d . . . . .
H14A H 0.4459 0.3646 0.7375 0.054 Uiso 1 1 calc R . . . .
H14B H 0.4916 0.3906 0.6794 0.054 Uiso 1 1 calc R . . . .
H14C H 0.4899 0.3147 0.6921 0.054 Uiso 1 1 calc R . . . .
C44 C 0.4433(8) 0.4707(6) 0.2188(4) 0.045(2) Uani 1 1 d . . . . .
H44 H 0.4132 0.4798 0.1805 0.054 Uiso 1 1 calc R . . . .
C41 C 0.1473(7) 0.5719(4) 0.3465(3) 0.0329(16) Uani 1 1 d . . . . .
H41 H 0.1838 0.6123 0.3541 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1265(6) 0.3581(4) 0.6702(4) 0.0343(16) Uani 1 1 d . . . . .
H10 H 0.0617 0.3652 0.6908 0.041 Uiso 1 1 calc R . . . .
C45 C 0.5438(7) 0.4369(4) 0.2289(3) 0.0354(16) Uani 1 1 d . . . . .
H45 H 0.5838 0.4231 0.1975 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0021(6) 0.3381(4) 0.5789(4) 0.0338(16) Uani 1 1 d . . . . .
H8 H -0.0652 0.3452 0.5977 0.041 Uiso 1 1 calc R . . . .
C52 C 0.7556(7) 0.6603(4) 0.5771(3) 0.0311(15) Uani 1 1 d . . . . .
H52 H 0.8308 0.6651 0.5957 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4016(7) 0.2722(4) 0.4173(4) 0.0332(15) Uani 1 1 d . . . . .
H15A H 0.3836 0.2589 0.3771 0.050 Uiso 1 1 calc R . . . .
H15B H 0.4428 0.2373 0.4387 0.050 Uiso 1 1 calc R . . . .
H15C H 0.4496 0.3110 0.4187 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0923(6) 0.3100(4) 0.4931(3) 0.0285(14) Uani 1 1 d . . . . .
C37 C 0.1550(6) 0.4560(4) 0.3397(3) 0.0337(16) Uani 1 1 d . . . . .
H37 H 0.1983 0.4171 0.3424 0.040 Uiso 1 1 calc R . . . .
O1 O 0.9249(10) 0.2888(4) 0.7752(4) 0.076(3) Uani 1 1 d . . . . .
H1 H 0.8692 0.2654 0.7633 0.113 Uiso 1 1 calc GR . . . .
N8 N 0.3824(7) 0.6845(4) 0.3538(3) 0.0425(17) Uani 1 1 d . . . . .
C38 C 0.0380(7) 0.4536(6) 0.3224(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.0008 0.4137 0.3132 0.053 Uiso 1 1 calc R . . . .
C40 C 0.0303(7) 0.5694(6) 0.3285(3) 0.046(2) Uani 1 1 d . . . . .
H40 H -0.0121 0.6084 0.3230 0.055 Uiso 1 1 calc R . . . .
C61 C 0.6736(7) 0.5980(4) 0.3393(3) 0.0334(16) Uani 1 1 d . . . . .
H61A H 0.7463 0.5933 0.3222 0.050 Uiso 1 1 calc R . . . .
H61B H 0.6302 0.6341 0.3208 0.050 Uiso 1 1 calc R . . . .
H61C H 0.6289 0.5582 0.3335 0.050 Uiso 1 1 calc R . . . .
C43 C 0.3852(7) 0.4919(4) 0.2647(3) 0.0360(17) Uani 1 1 d . . . . .
H43 H 0.3154 0.5150 0.2575 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0868(7) 0.2910(4) 0.4351(4) 0.0336(16) Uani 1 1 d . . . . .
H3 H 0.0147 0.2862 0.4132 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8037(7) 0.4012(6) 0.6800(4) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.8383 0.3694 0.7053 0.063 Uiso 1 1 calc R . . . .
C33 C 0.0808(7) 0.5114(5) 0.5775(4) 0.0412(19) Uani 1 1 d . . . . .
H33 H 0.0167 0.5221 0.5977 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7129(7) 0.3838(5) 0.6382(4) 0.0393(19) Uani 1 1 d . . . . .
H22 H 0.6873 0.3403 0.6352 0.047 Uiso 1 1 calc R . . . .
C39 C -0.0232(7) 0.5118(6) 0.3190(4) 0.048(2) Uani 1 1 d . . . . .
H39 H -0.1038 0.5109 0.3098 0.058 Uiso 1 1 calc R . . . .
C20 C 0.8414(8) 0.4636(6) 0.6840(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.9043 0.4743 0.7109 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7903(8) 0.5102(5) 0.6500(4) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.8158 0.5537 0.6539 0.053 Uiso 1 1 calc R . . . .
O3 O 0.7537(9) 0.2184(5) 0.7130(4) 0.074(2) Uani 1 1 d . . . . .
C64 C 0.4138(11) 0.8234(6) 0.2216(5) 0.055(2) Uani 1 1 d . . . . .
H64A H 0.4304 0.8620 0.1997 0.083 Uiso 1 1 calc GR . . . .
H64B H 0.3893 0.7884 0.1950 0.083 Uiso 1 1 calc GR . . . .
H64C H 0.4829 0.8102 0.2457 0.083 Uiso 1 1 calc GR . . . .
C63 C 1.0275(13) 0.2509(6) 0.7803(6) 0.068(3) Uani 1 1 d . . . . .
H63A H 1.0847 0.2715 0.8077 0.103 Uiso 1 1 calc GR . . . .
H63B H 1.0574 0.2476 0.7426 0.103 Uiso 1 1 calc GR . . . .
H63C H 1.0105 0.2076 0.7941 0.103 Uiso 1 1 calc GR . . . .
C65 C 0.7489(14) 0.1599(7) 0.7378(7) 0.075(4) Uani 1 1 d . . . . .
H65A H 0.7931 0.1606 0.7755 0.113 Uiso 1 1 calc GR . . . .
H65B H 0.7810 0.1275 0.7134 0.113 Uiso 1 1 calc GR . . . .
H65C H 0.6690 0.1491 0.7424 0.113 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2411(18) . ?
Cu1 N2 2.123(6) . ?
Cu1 N1 2.095(6) . ?
Cu1 N3 1.941(9) . ?
Cu2 P2 2.2372(19) . ?
Cu2 N7 2.095(6) . ?
Cu2 N6 2.123(7) . ?
Cu2 N8 1.943(8) . ?
P1 C25 1.839(7) . ?
P1 C29 1.866(7) . ?
P1 C17 1.830(8) . ?
P2 C35 1.887(7) . ?
P2 C42 1.843(7) . ?
P2 C36 1.840(8) . ?
N2 C5 1.373(9) . ?
N2 C1 1.319(10) . ?
N7 C55 1.355(10) . ?
N7 C59 1.338(9) . ?
N4 C30 1.389(9) . ?
N4 C29 1.446(8) . ?
N4 C35 1.437(8) . ?
N1 C6 1.361(9) . ?
N1 C12 1.333(10) . ?
N6 C56 1.365(9) . ?
N6 C48 1.319(10) . ?
N5 C30 1.344(9) . ?
N5 C34 1.356(10) . ?
C30 C31 1.405(9) . ?
C56 C55 1.436(10) . ?
C56 C51 1.401(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.363(12) . ?
C49 C48 1.428(11) . ?
C16 N3 1.165(13) . ?
C62 N8 1.148(11) . ?
C5 C6 1.432(11) . ?
C5 C4 1.409(10) . ?
C25 C24 1.400(9) . ?
C25 C26 1.394(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C55 C54 1.419(10) . ?
C6 C7 1.407(10) . ?
C1 C2 1.425(10) . ?
C1 C15 1.491(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(12) . ?
C59 C60 1.503(11) . ?
C59 C58 1.404(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C54 C53 1.436(11) . ?
C54 C57 1.415(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.360(13) . ?
C9 C4 1.432(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.422(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(10) . ?
C23 C28 1.392(11) . ?
C7 C10 1.408(11) . ?
C7 C8 1.434(10) . ?
C48 C61 1.498(11) . ?
C24 H24 0.9500 . ?
C12 C11 1.416(10) . ?
C12 C14 1.501(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(11) . ?
C42 C47 1.373(10) . ?
C42 C43 1.401(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(12) . ?
C17 C18 1.400(12) . ?
C17 C22 1.386(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(11) . ?
C51 C52 1.429(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.346(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O2 C64 1.332(15) . ?
C28 H28 0.9500 . ?
C36 C41 1.380(11) . ?
C36 C37 1.410(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.355(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.364(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(10) . ?
C46 C45 1.377(12) . ?
C47 H47 0.9500 . ?
C58 H58 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.372(13) . ?
C44 C43 1.394(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.397(12) . ?
C10 H10 0.9500 . ?
C45 H45 0.9500 . ?
C8 H8 0.9500 . ?
C52 H52 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 C3 1.408(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(11) . ?
O1 H1 0.8400 . ?
O1 C63 1.432(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(17) . ?
C40 H40 0.9500 . ?
C40 C39 1.358(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.422(14) . ?
C21 C20 1.365(18) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C39 H39 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.355(16) . ?
C19 H19 0.9500 . ?
O3 C65 1.345(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 P1 117.37(17) . . ?
N1 Cu1 P1 112.57(18) . . ?
N1 Cu1 N2 80.3(2) . . ?
N3 Cu1 P1 115.0(3) . . ?
N3 Cu1 N2 117.9(3) . . ?
N3 Cu1 N1 107.9(3) . . ?
N7 Cu2 P2 116.62(17) . . ?
N7 Cu2 N6 79.5(2) . . ?
N6 Cu2 P2 116.29(17) . . ?
N8 Cu2 P2 115.1(2) . . ?
N8 Cu2 N7 112.0(3) . . ?
N8 Cu2 N6 112.5(3) . . ?
C25 P1 Cu1 115.2(2) . . ?
C25 P1 C29 103.8(3) . . ?
C29 P1 Cu1 116.8(2) . . ?
C17 P1 Cu1 118.3(3) . . ?
C17 P1 C25 98.5(3) . . ?
C17 P1 C29 101.5(3) . . ?
C35 P2 Cu2 119.3(2) . . ?
C42 P2 Cu2 114.3(2) . . ?
C42 P2 C35 102.2(3) . . ?
C36 P2 Cu2 115.7(3) . . ?
C36 P2 C35 101.3(3) . . ?
C36 P2 C42 101.5(3) . . ?
C5 N2 Cu1 110.9(5) . . ?
C1 N2 Cu1 129.3(5) . . ?
C1 N2 C5 119.7(6) . . ?
C55 N7 Cu2 113.2(5) . . ?
C59 N7 Cu2 128.1(5) . . ?
C59 N7 C55 118.6(6) . . ?
C30 N4 C29 120.8(5) . . ?
C30 N4 C35 122.9(5) . . ?
C35 N4 C29 116.3(5) . . ?
C6 N1 Cu1 112.5(5) . . ?
C12 N1 Cu1 127.8(5) . . ?
C12 N1 C6 119.6(6) . . ?
C56 N6 Cu2 112.1(5) . . ?
C48 N6 Cu2 128.5(5) . . ?
C48 N6 C56 119.3(6) . . ?
C30 N5 C34 117.6(7) . . ?
N4 C30 C31 121.7(6) . . ?
N5 C30 N4 116.5(6) . . ?
N5 C30 C31 121.8(6) . . ?
N6 C56 C55 117.4(6) . . ?
N6 C56 C51 123.0(7) . . ?
C51 C56 C55 119.6(6) . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(7) . . ?
C48 C49 H49 120.0 . . ?
N2 C5 C6 118.3(7) . . ?
N2 C5 C4 121.8(7) . . ?
C4 C5 C6 119.8(6) . . ?
C24 C25 P1 123.2(5) . . ?
C26 C25 P1 118.6(5) . . ?
C26 C25 C24 118.1(6) . . ?
P1 C29 H29A 109.2 . . ?
P1 C29 H29B 109.2 . . ?
N4 C29 P1 111.9(4) . . ?
N4 C29 H29A 109.2 . . ?
N4 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N7 C55 C56 117.8(6) . . ?
N7 C55 C54 123.0(6) . . ?
C54 C55 C56 119.3(6) . . ?
N1 C6 C5 117.9(6) . . ?
N1 C6 C7 122.4(7) . . ?
C7 C6 C5 119.7(6) . . ?
N2 C1 C2 121.0(7) . . ?
N2 C1 C15 118.5(7) . . ?
C2 C1 C15 120.5(7) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.9(7) . . ?
C32 C31 H31 121.1 . . ?
N7 C59 C60 117.7(7) . . ?
N7 C59 C58 121.9(7) . . ?
C58 C59 C60 120.4(7) . . ?
P2 C35 H35A 108.6 . . ?
P2 C35 H35B 108.6 . . ?
N4 C35 P2 114.5(5) . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C55 C54 C53 119.0(7) . . ?
C57 C54 C55 117.2(7) . . ?
C57 C54 C53 123.7(7) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C4 120.5(7) . . ?
C4 C9 H9 119.8 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C28 120.0(7) . . ?
C28 C23 H23 120.0 . . ?
C6 C7 C10 117.4(7) . . ?
C6 C7 C8 119.3(7) . . ?
C10 C7 C8 123.3(7) . . ?
N6 C48 C49 121.2(7) . . ?
N6 C48 C61 118.8(7) . . ?
C49 C48 C61 120.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
N1 C12 C11 120.8(7) . . ?
N1 C12 C14 118.5(6) . . ?
C11 C12 C14 120.8(7) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(7) . . ?
C27 C26 H26 119.3 . . ?
C47 C42 P2 122.0(5) . . ?
C47 C42 C43 118.7(7) . . ?
C43 C42 P2 118.9(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C18 C17 P1 122.6(6) . . ?
C22 C17 P1 119.0(7) . . ?
C22 C17 C18 118.2(7) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C56 C51 C50 117.1(7) . . ?
C56 C51 C52 120.1(7) . . ?
C50 C51 C52 122.8(7) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 C54 121.4(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C57 H57 120.6 . . ?
C58 C57 C54 118.9(7) . . ?
C58 C57 H57 120.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C28 C27 119.8(7) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C41 C36 P2 120.4(6) . . ?
C41 C36 C37 119.4(7) . . ?
C37 C36 P2 120.2(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(7) . . ?
C33 C32 H32 119.7 . . ?
C16 N3 Cu1 163.8(9) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(8) . . ?
C19 C18 H18 119.5 . . ?
N5 C34 H34 117.7 . . ?
C33 C34 N5 124.5(8) . . ?
C33 C34 H34 117.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(7) . . ?
C42 C47 C46 120.8(7) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(7) . . ?
C57 C58 H58 119.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.3(8) . . ?
C43 C44 H44 119.9 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.8(9) . . ?
C40 C41 H41 120.1 . . ?
C7 C10 H10 120.2 . . ?
C11 C10 C7 119.6(7) . . ?
C11 C10 H10 120.2 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C4 C9 119.5(7) . . ?
C3 C4 C5 117.8(7) . . ?
C3 C4 C9 122.7(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37 119.7 . . ?
C63 O1 H1 109.5 . . ?
C62 N8 Cu2 178.6(8) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(10) . . ?
C39 C38 H38 120.9 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(9) . . ?
C39 C40 H40 119.8 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.5(8) . . ?
C34 C33 H33 121.3 . . ?
C17 C22 C21 119.7(9) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(8) . . ?
C40 C39 H39 119.3 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(10) . . ?
C20 C19 H19 120.1 . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
O1 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
O3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

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

data_5_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2075018'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H52 Cu2 I2 N6 P2'
_chemical_formula_weight         1287.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.647(3)
_cell_length_b                   17.053(3)
_cell_length_c                   17.208(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.69(3)
_cell_angle_gamma                90
_cell_volume                     2771.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.982
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29336
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4911
_reflns_number_gt                4757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+64.7478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4911
_refine_ls_number_parameters     378
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.38115(5) 0.43435(3) 0.17434(4) 0.0113(2) Uani 1 1 d . . . . .
Cu1 Cu 0.64931(13) 0.45261(7) 0.34537(9) 0.0224(3) Uani 1 1 d . U . . .
P1 P 0.8137(2) 0.39571(12) 0.35495(16) 0.0099(4) Uani 1 1 d . U . . .
N2 N 0.6544(7) 0.5732(4) 0.3728(6) 0.0127(15) Uani 1 1 d . . . . .
N1 N 0.6607(7) 0.4478(4) 0.4722(5) 0.0115(15) Uani 1 1 d . . . . .
C12 C 0.6501(9) 0.7119(5) 0.3486(7) 0.0138(18) Uani 1 1 d . U . . .
H12A H 0.644493 0.754133 0.310040 0.017 Uiso 1 1 calc R U . . .
C13 C 0.6448(9) 0.6334(5) 0.3200(7) 0.0151(18) Uani 1 1 d . U . . .
C6 C 0.6722(8) 0.5197(5) 0.5102(7) 0.0112(17) Uani 1 1 d . . . . .
C9 C 0.6666(8) 0.5872(5) 0.4563(7) 0.0126(17) Uani 1 1 d . . . . .
C26 C 0.7227(9) 0.2428(5) 0.3223(7) 0.0151(18) Uani 1 1 d . . . . .
H26A H 0.631877 0.266057 0.272039 0.018 Uiso 1 1 calc R U . . .
C5 C 0.6842(9) 0.5323(6) 0.5971(7) 0.0151(18) Uani 1 1 d . . . . .
C10 C 0.6728(9) 0.6624(5) 0.4920(7) 0.0162(19) Uani 1 1 d . . . . .
C2 C 0.6609(9) 0.3848(5) 0.5191(7) 0.0147(18) Uani 1 1 d . . . . .
C21 C 0.8423(9) 0.2901(5) 0.3810(7) 0.0172(19) Uani 1 1 d . . . . .
C7 C 0.6944(10) 0.6107(6) 0.6320(7) 0.019(2) Uani 1 1 d . . . . .
H7A H 0.704811 0.618684 0.691430 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6638(9) 0.7259(5) 0.4350(7) 0.0178(19) Uani 1 1 d . . . . .
H11A H 0.666954 0.778268 0.455411 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6897(10) 0.6725(6) 0.5824(7) 0.019(2) Uani 1 1 d . . . . .
H8A H 0.697509 0.723890 0.607252 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6867(10) 0.4653(6) 0.6458(7) 0.0188(19) Uani 1 1 d . . . . .
H4A H 0.696553 0.470399 0.705367 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6445(11) 0.3055(5) 0.4728(8) 0.020(2) Uani 1 1 d . . . . .
H1A H 0.646263 0.264387 0.513425 0.030 Uiso 1 1 calc R U . . .
H1B H 0.554084 0.303538 0.400651 0.030 Uiso 1 1 calc R U . . .
H1C H 0.722395 0.297137 0.474155 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6748(10) 0.3922(6) 0.6066(7) 0.020(2) Uani 1 1 d . . . . .
H3A H 0.675900 0.346650 0.638983 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9931(10) 0.4395(6) 0.4552(9) 0.025(2) Uani 1 1 d D . . . .
C14 C 0.6300(12) 0.6170(6) 0.2271(8) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.624067 0.666646 0.195764 0.043 Uiso 1 1 calc R U . . .
H14B H 0.712441 0.587254 0.249289 0.043 Uiso 1 1 calc R U . . .
H14C H 0.543777 0.586332 0.175815 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7340(10) 0.1615(5) 0.3360(8) 0.019(2) Uani 1 1 d . . . . .
H25A H 0.651407 0.129716 0.296141 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6713(13) 0.4267(7) 0.1462(8) 0.033(3) Uani 1 1 d . . . . .
H32A H 0.594014 0.441692 0.140495 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7942(13) 0.3992(7) 0.2385(8) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.8637(12) 0.1283(7) 0.4066(11) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.871289 0.073247 0.417440 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6612(15) 0.4325(9) 0.0613(9) 0.048(4) Uani 1 1 d . . . . .
H31A H 0.576441 0.452669 -0.002119 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7647(17) 0.4110(9) 0.0647(10) 0.048(4) Uani 1 1 d . . . . .
H30A H 0.748622 0.411618 -0.000641 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9729(14) 0.2537(8) 0.4493(13) 0.058(4) Uani 1 1 d . U . . .
H22A H 1.056435 0.284601 0.488065 0.070 Uiso 1 1 calc R U . . .
C18 C 0.968(2) 0.6026(13) 0.2392(16) 0.023(4) Uani 0.5 1 d . . P . .
H18A H 0.956991 0.585712 0.181551 0.027 Uiso 0.5 1 calc R U P . .
N4 N 0.9840(18) 0.6492(9) 0.4012(14) 0.023(4) Uani 0.5 1 d . U P . .
C23 C 0.9844(15) 0.1732(9) 0.4626(14) 0.066(4) Uani 1 1 d . U . . .
H23A H 1.074993 0.149151 0.510050 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9942(18) 0.5198(9) 0.4590(10) 0.027(4) Uani 0.5 1 d D . P . .
C16 C 0.9856(18) 0.5734(11) 0.3842(14) 0.015(4) Uani 0.5 1 d . . P . .
C17 C 0.984(2) 0.5466(11) 0.3069(15) 0.020(4) Uani 0.5 1 d . . P . .
H17A H 0.992677 0.492335 0.299811 0.024 Uiso 0.5 1 calc R U P . .
C20 C 0.978(2) 0.6964(14) 0.3383(16) 0.026(4) Uani 0.5 1 d . U P . .
H20A H 0.979805 0.750919 0.350608 0.032 Uiso 0.5 1 calc R U P . .
C19 C 0.969(2) 0.6761(14) 0.2553(17) 0.030(5) Uani 0.5 1 d . U P . .
H19A H 0.963026 0.714792 0.212994 0.036 Uiso 0.5 1 calc R U P . .
C29 C 0.857(2) 0.3613(14) 0.1399(17) 0.025(4) Uani 0.5 1 d . U P . .
C28 C 0.873(2) 0.3534(12) 0.2294(15) 0.020(4) Uani 0.5 1 d . U P . .
C28A C 0.932(2) 0.4005(14) 0.2572(14) 0.023(4) Uani 0.5 1 d . . P . .
C29A C 0.917(3) 0.4058(14) 0.1707(18) 0.031(5) Uani 0.5 1 d . . P . .
H15B H 1.046(12) 0.418(8) 0.441(11) 0.04(4) Uiso 1 1 d D . . . .
H15A H 1.060(11) 0.408(7) 0.512(7) 0.05(4) Uiso 1 1 d 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
I1 Cu1 2.642(2) . ?
Cu1 N1 2.091(7) . ?
Cu1 N2 2.101(7) . ?
Cu1 P1 2.199(3) . ?
P1 C21 1.832(10) . ?
P1 C27 1.849(10) . ?
P1 C15 1.863(10) . ?
N2 C13 1.322(12) . ?
N2 C9 1.361(12) . ?
N1 C2 1.343(12) . ?
N1 C6 1.351(11) . ?
C12 C11 1.398(14) . ?
C12 C13 1.412(13) . ?
C13 C14 1.506(14) . ?
C6 C5 1.416(13) . ?
C6 C9 1.451(12) . ?
C9 C10 1.400(13) . ?
C26 C21 1.388(12) . ?
C26 C25 1.399(13) . ?
C5 C4 1.404(14) . ?
C5 C7 1.436(13) . ?
C10 C11 1.414(13) . ?
C10 C8 1.435(14) . ?
C2 C3 1.402(14) . ?
C2 C1 1.512(12) . ?
C21 C22 1.383(16) . ?
C7 C8 1.332(14) . ?
C4 C3 1.378(14) . ?
C15 N3 1.370(19) . ?
C15 N3 1.541(19) 3_766 ?
C25 C24 1.354(15) . ?
C32 C27 1.370(15) . ?
C32 C31 1.383(17) . ?
C27 C28 1.36(2) . ?
C27 C28A 1.55(2) . ?
C24 C23 1.374(18) . ?
C31 C30 1.32(2) . ?
C30 C29 1.32(3) . ?
C30 C29A 1.54(3) . ?
C22 C23 1.383(19) . ?
C18 C19 1.28(3) . ?
C18 C17 1.41(3) . ?
N4 C20 1.31(3) . ?
N4 C16 1.33(3) . ?
N3 N3 1.481(18) 3_766 ?
N3 C16 1.52(2) . ?
C16 C17 1.39(3) . ?
C20 C19 1.40(3) . ?
C29 C29A 0.95(3) . ?
C29 C28 1.42(3) . ?
C29 C28A 1.70(3) . ?
C28 C28A 0.98(3) . ?
C28 C29A 1.69(3) . ?
C28A C29A 1.37(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.4(3) . . ?
N1 Cu1 P1 120.0(2) . . ?
N2 Cu1 P1 121.9(2) . . ?
N1 Cu1 I1 107.7(2) . . ?
N2 Cu1 I1 101.0(2) . . ?
P1 Cu1 I1 118.73(8) . . ?
C21 P1 C27 99.1(5) . . ?
C21 P1 C15 104.3(4) . . ?
C27 P1 C15 101.2(6) . . ?
C21 P1 Cu1 118.3(3) . . ?
C27 P1 Cu1 117.8(3) . . ?
C15 P1 Cu1 113.6(4) . . ?
C13 N2 C9 118.9(8) . . ?
C13 N2 Cu1 129.1(6) . . ?
C9 N2 Cu1 112.0(6) . . ?
C2 N1 C6 118.6(7) . . ?
C2 N1 Cu1 129.0(6) . . ?
C6 N1 Cu1 112.3(6) . . ?
C11 C12 C13 118.5(8) . . ?
N2 C13 C12 122.3(9) . . ?
N2 C13 C14 118.3(8) . . ?
C12 C13 C14 119.3(8) . . ?
N1 C6 C5 123.4(8) . . ?
N1 C6 C9 117.9(8) . . ?
C5 C6 C9 118.7(8) . . ?
N2 C9 C10 123.9(8) . . ?
N2 C9 C6 117.3(8) . . ?
C10 C9 C6 118.8(8) . . ?
C21 C26 C25 120.9(9) . . ?
C4 C5 C6 116.8(8) . . ?
C4 C5 C7 123.3(8) . . ?
C6 C5 C7 119.9(9) . . ?
C9 C10 C11 116.3(9) . . ?
C9 C10 C8 120.7(9) . . ?
C11 C10 C8 123.0(9) . . ?
N1 C2 C3 121.5(8) . . ?
N1 C2 C1 117.0(8) . . ?
C3 C2 C1 121.5(8) . . ?
C22 C21 C26 117.7(10) . . ?
C22 C21 P1 125.4(8) . . ?
C26 C21 P1 116.8(7) . . ?
C8 C7 C5 121.1(9) . . ?
C12 C11 C10 120.1(8) . . ?
C7 C8 C10 120.7(9) . . ?
C3 C4 C5 119.5(8) . . ?
C4 C3 C2 120.2(9) . . ?
N3 C15 N3 60.8(8) . 3_766 ?
N3 C15 P1 114.3(9) . . ?
N3 C15 P1 110.8(9) 3_766 . ?
C24 C25 C26 119.5(9) . . ?
C27 C32 C31 119.1(12) . . ?
C28 C27 C32 114.7(12) . . ?
C28 C27 C28A 38.6(12) . . ?
C32 C27 C28A 119.2(11) . . ?
C28 C27 P1 121.9(11) . . ?
C32 C27 P1 120.0(9) . . ?
C28A C27 P1 117.1(10) . . ?
C25 C24 C23 121.0(11) . . ?
C30 C31 C32 122.8(12) . . ?
C29 C30 C31 115.2(14) . . ?
C29 C30 C29A 37.6(13) . . ?
C31 C30 C29A 119.2(13) . . ?
C21 C22 C23 121.5(12) . . ?
C19 C18 C17 120.3(19) . . ?
C20 N4 C16 114.8(19) . . ?
C24 C23 C22 119.4(13) . . ?
C15 N3 N3 65.3(12) . 3_766 ?
C15 N3 C16 124.6(14) . . ?
N3 N3 C16 170(2) 3_766 . ?
C15 N3 C15 119.2(8) . 3_766 ?
N3 N3 C15 53.9(11) 3_766 3_766 ?
C16 N3 C15 116.2(13) . 3_766 ?
N4 C16 C17 122.4(17) . . ?
N4 C16 N3 113.7(16) . . ?
C17 C16 N3 123.8(17) . . ?
C16 C17 C18 118.0(18) . . ?
N4 C20 C19 128(2) . . ?
C18 C19 C20 117(2) . . ?
C29A C29 C30 84(2) . . ?
C29A C29 C28 89(2) . . ?
C30 C29 C28 121.1(18) . . ?
C29A C29 C28A 54(2) . . ?
C30 C29 C28A 110.0(17) . . ?
C28 C29 C28A 35.1(12) . . ?
C28A C28 C27 81.4(19) . . ?
C28A C28 C29 88(2) . . ?
C27 C28 C29 119.2(18) . . ?
C28A C28 C29A 54.0(18) . . ?
C27 C28 C29A 108.9(16) . . ?
C29 C28 C29A 33.9(12) . . ?
C28 C28A C29A 91(2) . . ?
C28 C28A C27 60.0(16) . . ?
C29A C28A C27 116.8(17) . . ?
C28 C28A C29 56.9(18) . . ?
C29A C28A C29 33.9(13) . . ?
C27 C28A C29 95.1(13) . . ?
C29 C29A C28A 92(2) . . ?
C29 C29A C30 59(2) . . ?
C28A C29A C30 116.9(19) . . ?
C29 C29A C28 57.0(19) . . ?
C28A C29A C28 35.2(12) . . ?
C30 C29A C28 95.2(16) . . ?

_refine_diff_density_max         2.318
_refine_diff_density_min         -2.564
_refine_diff_density_rms         0.243




####################################################################### 
# 
# 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_4283
_database_code_depnum_ccdc_archive 'CCDC 2075022'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H36 Cu N4 P2, B F4'
_chemical_formula_sum            'C43 H36 B Cu F4 N4 P2'
_chemical_formula_weight         821.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.5699(5)
_cell_length_b                   12.5429(3)
_cell_length_c                   13.6715(4)
_cell_angle_alpha                88.298(2)
_cell_angle_beta                 73.809(3)
_cell_angle_gamma                87.479(3)
_cell_volume                     1903.17(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    106.7
_cell_measurement_theta_max      29.3135
_cell_measurement_theta_min      3.1296
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12067
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      106.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711   77.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836   77.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836  -37.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836   77.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836  -77.0000 -150.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0627954000
_diffrn_orient_matrix_UB_12      0.0077348000
_diffrn_orient_matrix_UB_13      -0.0118767000
_diffrn_orient_matrix_UB_21      0.0094944000
_diffrn_orient_matrix_UB_22      -0.0537784000
_diffrn_orient_matrix_UB_23      0.0143335000
_diffrn_orient_matrix_UB_31      0.0068919000
_diffrn_orient_matrix_UB_32      -0.0159116000
_diffrn_orient_matrix_UB_33      -0.0507255000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6025
_reflns_number_total             6711
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.035
_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)+(0.0262P)²+1.0842P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 F3, B1, F4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F5, B2, F6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
B1 \\sim F3 \\sim F4: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F5 \\sim B2 \\sim F6: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(F6)=Sof(F5)=Sof(B2)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(B1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C25(H25), C39(H39), C16(H16), C17(H17), C3(H3), C24(H24), C11(H11),
 C1(H1), C8(H8), C43(H43), C2(H2), C34(H34), C35(H35), C41(H41), C31(H31),
 C12(H12), C30(H30), C27(H27), C18(H18), C37(H37), C9(H9), C10(H10), C21(H21),
 C36(H36), C22(H22), C40(H40), C19(H19), C42(H42), C23(H23), C29(H29), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69212(2) 0.75809(2) 0.31371(2) 0.01606(7) Uani 1 1 d . . . . .
P1 P 0.74566(4) 0.58569(4) 0.29029(4) 0.01544(11) Uani 1 1 d . . . . .
P2 P 0.76757(4) 0.83630(4) 0.16091(4) 0.01484(11) Uani 1 1 d . . . . .
N3 N 0.87548(14) 0.63886(11) 0.09530(11) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.75355(15) 0.81774(12) 0.42897(11) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.85669(15) 0.65227(13) -0.06899(12) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.52789(14) 0.79198(11) 0.41670(12) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.64245(17) 0.50304(14) 0.24992(14) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.55484(17) 0.83400(14) 0.10239(15) 0.0195(4) Uani 1 1 d . . . . .
H33 H 0.5177 0.8147 0.1714 0.023 Uiso 1 1 calc R . . . .
C32 C 0.67759(17) 0.85243(14) 0.07101(14) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.90116(17) 0.75189(14) 0.09099(14) 0.0161(4) Uani 1 1 d . . . . .
H14A H 0.9270 0.7761 0.0189 0.019 Uiso 1 1 calc R . . . .
H14B H 0.9686 0.7618 0.1209 0.019 Uiso 1 1 calc R . . . .
C5 C 0.66110(18) 0.85963(14) 0.50467(14) 0.0184(4) Uani 1 1 d . . . . .
C13 C 0.88718(17) 0.57778(14) 0.18435(13) 0.0162(4) Uani 1 1 d . . . . .
H13A H 0.9538 0.6055 0.2074 0.019 Uiso 1 1 calc R . . . .
H13B H 0.9076 0.5022 0.1657 0.019 Uiso 1 1 calc R . . . .
C15 C 0.85380(16) 0.58968(14) 0.01257(14) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.54089(18) 0.84531(14) 0.49879(14) 0.0190(4) Uani 1 1 d . . . . .
C38 C 0.83342(17) 0.96724(14) 0.15818(14) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.57494(18) 0.55218(15) 0.18984(15) 0.0207(4) Uani 1 1 d . . . . .
H25 H 0.5804 0.6267 0.1760 0.025 Uiso 1 1 calc R . . . .
C7 C 0.44206(19) 0.88575(14) 0.57576(15) 0.0242(5) Uani 1 1 d . . . . .
C39 C 0.92361(18) 0.97718(15) 0.20695(15) 0.0214(4) Uani 1 1 d . . . . .
H39 H 0.9549 0.9154 0.2341 0.026 Uiso 1 1 calc R . . . .
C26 C 0.78436(18) 0.51233(14) 0.39444(14) 0.0189(4) Uani 1 1 d . . . . .
C16 C 0.82977(17) 0.48086(15) 0.01493(14) 0.0210(4) Uani 1 1 d . . . . .
H16 H 0.8299 0.4376 0.0731 0.025 Uiso 1 1 calc R . . . .
C17 C 0.80604(18) 0.43800(17) -0.06850(16) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.7894 0.3645 -0.0683 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7998(2) 0.92478(16) 0.58935(16) 0.0293(5) Uani 1 1 d . . . . .
H3 H 0.8166 0.9626 0.6427 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6804(2) 0.91506(14) 0.58660(14) 0.0236(5) Uani 1 1 d . . . . .
C24 C 0.50023(19) 0.49417(16) 0.15012(16) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.4566 0.5283 0.1078 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5779(2) 0.95961(15) 0.66127(15) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.5900 0.9998 0.7151 0.035 Uiso 1 1 calc R . . . .
C1 C 0.86482(19) 0.82632(15) 0.43555(15) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.9293 0.7950 0.3842 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3266(2) 0.86607(16) 0.56884(17) 0.0320(5) Uani 1 1 d . . . . .
H8 H 0.2576 0.8913 0.6197 0.038 Uiso 1 1 calc R . . . .
C43 C 0.78924(19) 1.05910(15) 0.11812(16) 0.0244(4) Uani 1 1 d . . . . .
H43 H 0.7288 1.0539 0.0838 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8919(2) 0.87955(16) 0.51486(16) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.9730 0.8841 0.5168 0.034 Uiso 1 1 calc R . . . .
C34 C 0.48597(19) 0.84367(15) 0.03347(16) 0.0259(5) Uani 1 1 d . . . . .
H34 H 0.4024 0.8302 0.0553 0.031 Uiso 1 1 calc R . . . .
C35 C 0.53933(19) 0.87277(16) -0.06630(16) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.4926 0.8790 -0.1135 0.032 Uiso 1 1 calc R . . . .
C41 C 0.9218(2) 1.16706(16) 0.17787(17) 0.0313(5) Uani 1 1 d . . . . .
H41 H 0.9507 1.2351 0.1856 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8897(2) 0.44950(15) 0.38246(16) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.9429 0.4390 0.3164 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4652(2) 0.94552(15) 0.65642(15) 0.0292(5) Uani 1 1 d . . . . .
H12 H 0.3992 0.9756 0.7073 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9170(2) 0.40229(16) 0.46691(17) 0.0318(5) Uani 1 1 d . . . . .
H30 H 0.9896 0.3607 0.4585 0.038 Uiso 1 1 calc R . . . .
C27 C 0.7072(2) 0.52543(16) 0.49183(15) 0.0288(5) Uani 1 1 d . . . . .
H27 H 0.6354 0.5684 0.5012 0.035 Uiso 1 1 calc R . . . .
C18 C 0.80639(19) 0.50205(18) -0.15293(16) 0.0299(5) Uani 1 1 d . . . . .
H18 H 0.7896 0.4741 -0.2112 0.036 Uiso 1 1 calc R . . . .
C37 C 0.72990(19) 0.88273(17) -0.03012(15) 0.0270(5) Uani 1 1 d . . . . .
H37 H 0.8134 0.8964 -0.0525 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3135(2) 0.81015(16) 0.48821(18) 0.0334(5) Uani 1 1 d . . . . .
H9 H 0.2356 0.7953 0.4831 0.040 Uiso 1 1 calc R . . . .
C10 C 0.41674(18) 0.77507(15) 0.41326(16) 0.0257(5) Uani 1 1 d . . . . .
H10 H 0.4065 0.7373 0.3572 0.031 Uiso 1 1 calc R . . . .
C21 C 0.63000(19) 0.39442(15) 0.27276(16) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.6738 0.3598 0.3148 0.030 Uiso 1 1 calc R . . . .
C36 C 0.6611(2) 0.89303(17) -0.09804(16) 0.0302(5) Uani 1 1 d . . . . .
H36 H 0.6973 0.9141 -0.1667 0.036 Uiso 1 1 calc R . . . .
C22 C 0.5534(2) 0.33686(16) 0.23392(18) 0.0340(5) Uani 1 1 d . . . . .
H22 H 0.5450 0.2629 0.2498 0.041 Uiso 1 1 calc R . . . .
C40 C 0.96798(19) 1.07634(16) 0.21613(16) 0.0277(5) Uani 1 1 d . . . . .
H40 H 1.0300 1.0820 0.2487 0.033 Uiso 1 1 calc R . . . .
C19 C 0.83196(19) 0.60773(17) -0.14911(16) 0.0283(5) Uani 1 1 d . . . . .
H19 H 0.8322 0.6522 -0.2067 0.034 Uiso 1 1 calc R . . . .
C42 C 0.8338(2) 1.15828(16) 0.12851(17) 0.0316(5) Uani 1 1 d . . . . .
H42 H 0.8032 1.2204 0.1014 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4894(2) 0.38584(16) 0.17253(17) 0.0299(5) Uani 1 1 d . . . . .
H23 H 0.4381 0.3455 0.1457 0.036 Uiso 1 1 calc R . . . .
C29 C 0.8391(2) 0.41543(17) 0.56297(17) 0.0334(5) Uani 1 1 d . . . . .
H29 H 0.8578 0.3826 0.6205 0.040 Uiso 1 1 calc R . . . .
C28 C 0.7341(2) 0.47630(18) 0.57535(16) 0.0359(6) Uani 1 1 d . . . . .
H28 H 0.6800 0.4846 0.6414 0.043 Uiso 1 1 calc R . . . .
F1 F 1.08670(11) 0.73895(10) 0.24730(10) 0.0333(3) Uani 1 1 d . . . . .
F2 F 1.28712(11) 0.73826(10) 0.23118(10) 0.0364(3) Uani 1 1 d . . . . .
F3 F 1.19201(19) 0.83800(19) 0.12771(18) 0.0412(9) Uani 0.607(5) 1 d . U P A 1
F4 F 1.1670(3) 0.8785(3) 0.2936(3) 0.0595(13) Uani 0.607(5) 1 d . U P A 1
B1 B 1.1826(9) 0.7968(7) 0.2250(5) 0.0229(15) Uani 0.607(5) 1 d . U P A 1
F6 F 1.1440(3) 0.8340(3) 0.3611(3) 0.0331(11) Uani 0.393(5) 1 d . U P A 2
F5 F 1.2043(3) 0.8988(3) 0.1997(4) 0.0480(16) Uani 0.393(5) 1 d . U P A 2
B2 B 1.1845(13) 0.8080(11) 0.2596(9) 0.022(2) Uani 0.393(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2304(5) . ?
Cu1 P2 2.2417(5) . ?
Cu1 N2 2.0710(15) . ?
Cu1 N1 2.0606(16) . ?
P1 C20 1.8208(19) . ?
P1 C13 1.8602(19) . ?
P1 C26 1.8210(19) . ?
P2 C32 1.8209(19) . ?
P2 C14 1.8750(18) . ?
P2 C38 1.8357(18) . ?
N3 C14 1.457(2) . ?
N3 C13 1.454(2) . ?
N3 C15 1.391(2) . ?
N2 C5 1.363(2) . ?
N2 C1 1.325(3) . ?
N4 C15 1.338(2) . ?
N4 C19 1.349(3) . ?
N1 C6 1.370(2) . ?
N1 C10 1.326(3) . ?
C20 C25 1.397(3) . ?
C20 C21 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(3) . ?
C33 C34 1.393(3) . ?
C32 C37 1.395(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 C6 1.435(3) . ?
C5 C4 1.410(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.403(3) . ?
C6 C7 1.408(3) . ?
C38 C39 1.398(3) . ?
C38 C43 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.443(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(3) . ?
C26 C31 1.395(3) . ?
C26 C27 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(3) . ?
C3 C2 1.367(3) . ?
C4 C11 1.436(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.344(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.393(3) . ?
C2 H2 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(3) . ?
C41 C42 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(3) . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(3) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C42 H42 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.378(3) . ?
C28 H28 0.9500 . ?
F1 B1 1.311(10) . ?
F1 B2 1.503(12) . ?
F2 B1 1.409(9) . ?
F2 B2 1.413(15) . ?
F3 B1 1.390(7) . ?
F4 B1 1.381(7) . ?
F6 B2 1.379(12) . ?
F5 B2 1.373(13) . ?

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 104.855(19) . . ?
N2 Cu1 P1 110.65(4) . . ?
N2 Cu1 P2 114.28(5) . . ?
N1 Cu1 P1 116.30(4) . . ?
N1 Cu1 P2 127.07(5) . . ?
N1 Cu1 N2 81.48(6) . . ?
C20 P1 Cu1 116.64(6) . . ?
C20 P1 C13 104.46(8) . . ?
C20 P1 C26 105.94(8) . . ?
C13 P1 Cu1 107.27(6) . . ?
C26 P1 Cu1 117.36(6) . . ?
C26 P1 C13 103.69(9) . . ?
C32 P2 Cu1 120.62(7) . . ?
C32 P2 C14 103.65(8) . . ?
C32 P2 C38 103.74(9) . . ?
C14 P2 Cu1 107.14(6) . . ?
C38 P2 Cu1 117.41(6) . . ?
C38 P2 C14 101.97(8) . . ?
C13 N3 C14 117.17(14) . . ?
C15 N3 C14 120.93(15) . . ?
C15 N3 C13 121.53(15) . . ?
C5 N2 Cu1 111.36(13) . . ?
C1 N2 Cu1 130.28(13) . . ?
C1 N2 C5 118.21(16) . . ?
C15 N4 C19 117.54(17) . . ?
C6 N1 Cu1 111.45(13) . . ?
C10 N1 Cu1 130.95(14) . . ?
C10 N1 C6 117.52(17) . . ?
C25 C20 P1 117.12(14) . . ?
C21 C20 P1 124.07(15) . . ?
C21 C20 C25 118.78(17) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.55(19) . . ?
C34 C33 H33 119.7 . . ?
C33 C32 P2 120.22(14) . . ?
C33 C32 C37 118.83(18) . . ?
C37 C32 P2 120.95(15) . . ?
P2 C14 H14A 109.1 . . ?
P2 C14 H14B 109.1 . . ?
N3 C14 P2 112.50(12) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N2 C5 C6 117.48(16) . . ?
N2 C5 C4 122.33(19) . . ?
C4 C5 C6 120.19(18) . . ?
P1 C13 H13A 109.3 . . ?
P1 C13 H13B 109.3 . . ?
N3 C13 P1 111.49(12) . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N3 C15 C16 121.80(17) . . ?
N4 C15 N3 116.15(16) . . ?
N4 C15 C16 122.04(17) . . ?
N1 C6 C5 117.51(16) . . ?
N1 C6 C7 122.71(19) . . ?
C7 C6 C5 119.79(18) . . ?
C39 C38 P2 118.33(14) . . ?
C39 C38 C43 118.69(17) . . ?
C43 C38 P2 122.68(15) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.13(18) . . ?
C24 C25 H25 119.4 . . ?
C6 C7 C12 118.5(2) . . ?
C8 C7 C6 117.68(19) . . ?
C8 C7 C12 123.80(19) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.73(19) . . ?
C40 C39 H39 119.6 . . ?
C31 C26 P1 123.65(15) . . ?
C27 C26 P1 117.43(15) . . ?
C27 C26 C31 118.81(18) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.77(19) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.99(19) . . ?
C18 C17 H17 120.0 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.67(18) . . ?
C5 C4 C11 118.6(2) . . ?
C3 C4 C5 117.64(18) . . ?
C3 C4 C11 123.74(19) . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.56(19) . . ?
C23 C24 H24 120.2 . . ?
C4 C11 H11 119.4 . . ?
C12 C11 C4 121.27(19) . . ?
C12 C11 H11 119.4 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C2 123.07(19) . . ?
C2 C1 H1 118.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.62(19) . . ?
C9 C8 H8 120.2 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.82(19) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.15(19) . . ?
C36 C35 H35 119.9 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.85(19) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.51(19) . . ?
C11 C12 H12 119.2 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.38(18) . . ?
C19 C18 H18 121.3 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
N1 C10 C9 123.3(2) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.81(19) . . ?
C22 C21 H21 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.83(19) . . ?
C23 C22 H22 119.6 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
N4 C19 C18 124.25(19) . . ?
N4 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.86(19) . . ?
C22 C23 H23 120.1 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
F1 B1 F2 112.8(6) . . ?
F1 B1 F3 105.1(5) . . ?
F1 B1 F4 110.0(6) . . ?
F3 B1 F2 112.6(6) . . ?
F4 B1 F2 106.0(5) . . ?
F4 B1 F3 110.4(6) . . ?
F2 B2 F1 102.0(8) . . ?
F6 B2 F1 102.2(8) . . ?
F6 B2 F2 116.7(9) . . ?
F5 B2 F1 116.2(9) . . ?
F5 B2 F2 109.4(9) . . ?
F5 B2 F6 110.3(10) . . ?

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 C20 C25 30.99(17) . . . . ?
Cu1 P1 C20 C21 -151.00(15) . . . . ?
Cu1 P1 C13 N3 -51.43(13) . . . . ?
Cu1 P1 C26 C31 -129.50(15) . . . . ?
Cu1 P1 C26 C27 46.62(17) . . . . ?
Cu1 P2 C32 C33 11.46(17) . . . . ?
Cu1 P2 C32 C37 -168.20(13) . . . . ?
Cu1 P2 C14 N3 47.95(13) . . . . ?
Cu1 P2 C38 C39 54.31(16) . . . . ?
Cu1 P2 C38 C43 -119.35(15) . . . . ?
Cu1 N2 C5 C6 6.8(2) . . . . ?
Cu1 N2 C5 C4 -173.30(14) . . . . ?
Cu1 N2 C1 C2 172.88(15) . . . . ?
Cu1 N1 C6 C5 -5.48(19) . . . . ?
Cu1 N1 C6 C7 174.42(14) . . . . ?
Cu1 N1 C10 C9 -175.55(15) . . . . ?
P1 C20 C25 C24 175.70(15) . . . . ?
P1 C20 C21 C22 -176.57(17) . . . . ?
P1 C26 C31 C30 175.28(15) . . . . ?
P1 C26 C27 C28 -176.76(16) . . . . ?
P2 C32 C37 C36 178.94(16) . . . . ?
P2 C38 C39 C40 -173.48(15) . . . . ?
P2 C38 C43 C42 172.69(15) . . . . ?
N3 C15 C16 C17 178.32(18) . . . . ?
N2 C5 C6 N1 -1.0(2) . . . . ?
N2 C5 C6 C7 179.14(16) . . . . ?
N2 C5 C4 C3 -1.1(3) . . . . ?
N2 C5 C4 C11 177.98(17) . . . . ?
N2 C1 C2 C3 0.1(3) . . . . ?
N4 C15 C16 C17 -1.4(3) . . . . ?
N1 C6 C7 C8 2.6(3) . . . . ?
N1 C6 C7 C12 -176.87(16) . . . . ?
C20 P1 C13 N3 72.97(14) . . . . ?
C20 P1 C26 C31 98.23(17) . . . . ?
C20 P1 C26 C27 -85.65(16) . . . . ?
C20 C25 C24 C23 1.8(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C33 C32 C37 C36 -0.7(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C32 P2 C14 N3 -80.61(14) . . . . ?
C32 P2 C38 C39 -169.85(15) . . . . ?
C32 P2 C38 C43 16.49(18) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C37 C36 C35 -0.3(3) . . . . ?
C14 P2 C32 C33 131.20(15) . . . . ?
C14 P2 C32 C37 -48.46(17) . . . . ?
C14 P2 C38 C39 -62.38(16) . . . . ?
C14 P2 C38 C43 123.95(17) . . . . ?
C14 N3 C13 P1 86.70(17) . . . . ?
C14 N3 C15 N4 -0.8(2) . . . . ?
C14 N3 C15 C16 179.54(17) . . . . ?
C5 N2 C1 C2 -2.2(3) . . . . ?
C5 C6 C7 C8 -177.47(17) . . . . ?
C5 C6 C7 C12 3.0(3) . . . . ?
C5 C4 C11 C12 2.8(3) . . . . ?
C13 P1 C20 C25 -87.20(16) . . . . ?
C13 P1 C20 C21 90.81(18) . . . . ?
C13 P1 C26 C31 -11.46(18) . . . . ?
C13 P1 C26 C27 164.66(15) . . . . ?
C13 N3 C14 P2 -84.72(17) . . . . ?
C13 N3 C15 N4 -173.57(16) . . . . ?
C13 N3 C15 C16 6.7(3) . . . . ?
C15 N3 C14 P2 102.16(17) . . . . ?
C15 N3 C13 P1 -100.22(17) . . . . ?
C15 N4 C19 C18 -1.3(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C6 N1 C10 C9 0.9(3) . . . . ?
C6 C5 C4 C3 178.79(17) . . . . ?
C6 C5 C4 C11 -2.2(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C6 C7 C12 C11 -2.5(3) . . . . ?
C38 P2 C32 C33 -122.60(15) . . . . ?
C38 P2 C32 C37 57.74(17) . . . . ?
C38 P2 C14 N3 171.86(13) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C38 C43 C42 C41 0.2(3) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
C25 C24 C23 C22 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C39 C38 C43 C42 -1.0(3) . . . . ?
C26 P1 C20 C25 163.67(15) . . . . ?
C26 P1 C20 C21 -18.32(19) . . . . ?
C26 P1 C13 N3 -176.25(12) . . . . ?
C26 C31 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 N4 0.1(3) . . . . ?
C3 C4 C11 C12 -178.24(19) . . . . ?
C4 C5 C6 N1 179.17(16) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C3 C2 C1 1.5(3) . . . . ?
C4 C11 C12 C7 -0.4(3) . . . . ?
C1 N2 C5 C6 -177.18(16) . . . . ?
C1 N2 C5 C4 2.7(3) . . . . ?
C8 C7 C12 C11 178.04(19) . . . . ?
C8 C9 C10 N1 0.9(3) . . . . ?
C43 C38 C39 C40 0.4(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C3 C4 C11 179.94(19) . . . . ?
C34 C33 C32 P2 -178.44(14) . . . . ?
C34 C33 C32 C37 1.2(3) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C31 C26 C27 C28 -0.4(3) . . . . ?
C31 C30 C29 C28 -0.5(3) . . . . ?
C12 C7 C8 C9 178.73(19) . . . . ?
C30 C29 C28 C27 -0.8(3) . . . . ?
C27 C26 C31 C30 -0.8(3) . . . . ?
C10 N1 C6 C5 177.42(16) . . . . ?
C10 N1 C6 C7 -2.7(3) . . . . ?
C21 C20 C25 C24 -2.4(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C40 C41 C42 C43 1.0(3) . . . . ?
C19 N4 C15 N3 -177.79(17) . . . . ?
C19 N4 C15 C16 1.9(3) . . . . ?
C42 C41 C40 C39 -1.6(3) . . . . ?
B1 F1 B2 F2 -69(2) . . . . ?
B1 F1 B2 F6 170(3) . . . . ?
B1 F1 B2 F5 50(2) . . . . ?
B1 F2 B2 F1 54(2) . . . . ?
B1 F2 B2 F6 165(3) . . . . ?
B1 F2 B2 F5 -69(2) . . . . ?
B2 F1 B1 F2 84(3) . . . . ?
B2 F1 B1 F3 -152(3) . . . . ?
B2 F1 B1 F4 -34(2) . . . . ?
B2 F2 B1 F1 -100(2) . . . . ?
B2 F2 B1 F3 142(3) . . . . ?
B2 F2 B1 F4 20.9(19) . . . . ?

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

data_1909245d
_database_code_depnum_ccdc_archive 'CCDC 2075023'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_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         'C43 H36 Cu N4 P2, Cl O4'
_chemical_formula_sum            'C43 H36 Cl Cu N4 O4.01 P2'
_chemical_formula_weight         833.85
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7400(11)
_cell_length_b                   12.5965(13)
_cell_length_c                   13.7194(14)
_cell_angle_alpha                88.186(2)
_cell_angle_beta                 73.7570(10)
_cell_angle_gamma                87.479(2)
_cell_volume                     1945.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.781
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10031
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4758
_reflns_number_total             6755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.051
_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)+(0.0708P)²+0.6287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1597
_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:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
;
_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 0.81126(5) 0.73787(4) 0.18893(4) 0.0440(2) Uani 1 1 d . . . . .
P1 P 0.73627(10) 0.66000(9) 0.34052(8) 0.0406(3) Uani 1 1 d . . . . .
P2 P 0.75780(11) 0.90880(9) 0.21246(8) 0.0438(3) Uani 1 1 d . . . . .
N1 N 0.6286(3) 0.8547(3) 0.4052(2) 0.0406(8) Uani 1 1 d . . . . .
N2 N 0.6407(4) 0.8414(3) 0.5689(3) 0.0602(11) Uani 1 1 d . . . . .
N3 N 0.9729(3) 0.7054(3) 0.0865(3) 0.0444(9) Uani 1 1 d . . . . .
N4 N 0.7538(3) 0.6800(3) 0.0727(3) 0.0472(9) Uani 1 1 d . . . . .
C1 C 0.6047(4) 0.7428(3) 0.4081(3) 0.0415(10) Uani 1 1 d . . . . .
H1A H 0.540752 0.733072 0.377618 0.050 Uiso 1 1 calc R U . . .
H1B H 0.578305 0.718513 0.478378 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6190(4) 0.9155(4) 0.3173(3) 0.0458(11) Uani 1 1 d . . . . .
H2A H 0.599264 0.989046 0.335947 0.055 Uiso 1 1 calc R U . . .
H2B H 0.554891 0.888955 0.294202 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6469(4) 0.9037(4) 0.4885(3) 0.0446(11) Uani 1 1 d . . . . .
C4 C 0.6699(4) 1.0100(4) 0.4874(4) 0.0606(14) Uani 1 1 d . . . . .
H4 H 0.671815 1.052274 0.430153 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6899(5) 1.0527(5) 0.5707(4) 0.0712(16) Uani 1 1 d . . . . .
H5 H 0.705655 1.124392 0.571175 0.085 Uiso 1 1 calc R U . . .
C6 C 0.6866(5) 0.9892(6) 0.6531(4) 0.0757(17) Uani 1 1 d . . . . .
H6 H 0.701105 1.016163 0.710636 0.091 Uiso 1 1 calc R U . . .
C7 C 0.6618(5) 0.8863(5) 0.6496(4) 0.0755(17) Uani 1 1 d . . . . .
H7 H 0.658996 0.843534 0.706637 0.091 Uiso 1 1 calc R U . . .
C8 C 0.6726(4) 0.5295(4) 0.3432(3) 0.0465(11) Uani 1 1 d . . . . .
C9 C 0.5859(4) 0.5191(4) 0.2947(4) 0.0584(13) Uani 1 1 d . . . . .
H9 H 0.556194 0.578651 0.266773 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5432(5) 0.4209(6) 0.2874(5) 0.0779(18) Uani 1 1 d . . . . .
H10 H 0.484681 0.414334 0.254422 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5858(7) 0.3331(5) 0.3278(5) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.556802 0.266703 0.322290 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6695(6) 0.3427(5) 0.3756(5) 0.0853(19) Uani 1 1 d . . . . .
H12 H 0.698439 0.282541 0.403283 0.102 Uiso 1 1 calc R U . . .
C13 C 0.7134(5) 0.4403(4) 0.3844(4) 0.0652(14) Uani 1 1 d . . . . .
H13 H 0.771055 0.445761 0.418487 0.078 Uiso 1 1 calc R U . . .
C14 C 0.8228(4) 0.6460(4) 0.4306(3) 0.0437(11) Uani 1 1 d . . . . .
C15 C 0.7721(5) 0.6168(5) 0.5314(4) 0.0649(15) Uani 1 1 d . . . . .
H15 H 0.691914 0.602147 0.553722 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8392(5) 0.6097(5) 0.5973(4) 0.0746(17) Uani 1 1 d . . . . .
H16 H 0.803624 0.590866 0.664682 0.090 Uiso 1 1 calc R U . . .
C17 C 0.9568(5) 0.6293(5) 0.5679(4) 0.0693(15) Uani 1 1 d . . . . .
H17 H 1.001452 0.623603 0.614282 0.083 Uiso 1 1 calc R U . . .
C18 C 1.0083(5) 0.6576(4) 0.4689(4) 0.0675(15) Uani 1 1 d . . . . .
H18 H 1.088583 0.672205 0.447856 0.081 Uiso 1 1 calc R U . . .
C19 C 0.9426(4) 0.6647(4) 0.3997(4) 0.0502(12) Uani 1 1 d . . . . .
H19 H 0.979078 0.682199 0.332157 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8582(4) 0.9918(4) 0.2526(3) 0.0454(11) Uani 1 1 d . . . . .
C21 C 0.9263(4) 0.9451(4) 0.3099(4) 0.0571(13) Uani 1 1 d . . . . .
H21 H 0.922003 0.872441 0.323830 0.069 Uiso 1 1 calc R U . . .
C22 C 0.9998(5) 1.0025(5) 0.3466(4) 0.0710(16) Uani 1 1 d . . . . .
H22 H 1.043603 0.969586 0.386692 0.085 Uiso 1 1 calc R U . . .
C23 C 1.0090(6) 1.1076(5) 0.3247(5) 0.0863(19) Uani 1 1 d . . . . .
H23 H 1.059992 1.146949 0.349053 0.104 Uiso 1 1 calc R U . . .
C24 C 0.9438(6) 1.1557(5) 0.2673(6) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.950177 1.228243 0.252861 0.114 Uiso 1 1 calc R U . . .
C25 C 0.8688(5) 1.0989(4) 0.2303(4) 0.0730(16) Uani 1 1 d . . . . .
H25 H 0.825220 1.132483 0.190343 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7198(5) 0.9810(4) 0.1098(3) 0.0561(13) Uani 1 1 d . . . . .
C27 C 0.6193(6) 1.0429(5) 0.1203(5) 0.0808(18) Uani 1 1 d . . . . .
H27 H 0.567464 1.053017 0.184599 0.097 Uiso 1 1 calc R U . . .
C28 C 0.5932(8) 1.0912(6) 0.0362(6) 0.105(3) Uani 1 1 d . . . . .
H28 H 0.523745 1.132550 0.044239 0.126 Uiso 1 1 calc R U . . .
C29 C 0.6683(10) 1.0780(7) -0.0567(6) 0.114(3) Uani 1 1 d . . . . .
H29 H 0.651109 1.110923 -0.112798 0.136 Uiso 1 1 calc R U . . .
C30 C 0.7682(10) 1.0174(7) -0.0690(5) 0.115(3) Uani 1 1 d . . . . .
H30 H 0.819588 1.008482 -0.133703 0.138 Uiso 1 1 calc R U . . .
C31 C 0.7949(6) 0.9687(5) 0.0132(4) 0.0864(19) Uani 1 1 d . . . . .
H31 H 0.864263 0.926902 0.003685 0.104 Uiso 1 1 calc R U . . .
C32 C 1.0810(5) 0.7222(4) 0.0904(4) 0.0595(13) Uani 1 1 d . . . . .
H32 H 1.090473 0.757676 0.145909 0.071 Uiso 1 1 calc R U . . .
C33 C 1.1818(5) 0.6896(5) 0.0158(5) 0.0740(16) Uani 1 1 d . . . . .
H33 H 1.256831 0.704066 0.021003 0.089 Uiso 1 1 calc R U . . .
C34 C 1.1696(5) 0.6362(5) -0.0648(4) 0.0727(16) Uani 1 1 d . . . . .
H34 H 1.236519 0.612146 -0.114367 0.087 Uiso 1 1 calc R U . . .
C35 C 1.0581(5) 0.6178(4) -0.0731(3) 0.0544(13) Uani 1 1 d . . . . .
C36 C 0.9611(4) 0.6548(3) 0.0037(3) 0.0441(11) Uani 1 1 d . . . . .
C37 C 0.8441(4) 0.6407(3) -0.0022(3) 0.0418(10) Uani 1 1 d . . . . .
C38 C 0.8260(5) 0.5883(4) -0.0854(3) 0.0554(13) Uani 1 1 d . . . . .
C39 C 0.7083(6) 0.5790(5) -0.0876(4) 0.0728(17) Uani 1 1 d . . . . .
H39 H 0.692047 0.543338 -0.140284 0.087 Uiso 1 1 calc R U . . .
C40 C 0.6191(6) 0.6213(5) -0.0141(4) 0.0739(16) Uani 1 1 d . . . . .
H40 H 0.541004 0.616912 -0.016317 0.089 Uiso 1 1 calc R U . . .
C41 C 0.6448(5) 0.6719(4) 0.0657(4) 0.0625(14) Uani 1 1 d . . . . .
H41 H 0.582201 0.701294 0.116236 0.075 Uiso 1 1 calc R U . . .
C42 C 1.0358(6) 0.5609(4) -0.1540(3) 0.0684(16) Uani 1 1 d . . . . .
H42 H 1.099510 0.532492 -0.204155 0.082 Uiso 1 1 calc R U . . .
C43 C 0.9250(6) 0.5478(4) -0.1592(4) 0.0672(16) Uani 1 1 d . . . . .
H43 H 0.913619 0.510894 -0.213115 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31843(13) 0.69779(12) 0.26543(12) 0.0721(4) Uani 1 1 d . . . . .
O3 O 0.2152(3) 0.7608(4) 0.2693(3) 0.0970(14) Uani 1 1 d . . . . .
O2 O 0.4155(3) 0.7626(3) 0.2471(3) 0.0888(13) Uani 1 1 d . . . . .
O1 O 0.3124(5) 0.6582(6) 0.3661(5) 0.163(3) Uani 1 1 d . . . . .
O4 O 0.3403(7) 0.6249(6) 0.1983(8) 0.251(5) 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 2.2327(12) . ?
Cu1 P2 2.2239(14) . ?
Cu1 N3 2.054(4) . ?
Cu1 N4 2.061(3) . ?
P1 C1 1.858(4) . ?
P1 C8 1.831(4) . ?
P1 C14 1.806(4) . ?
P2 C2 1.849(4) . ?
P2 C20 1.815(4) . ?
P2 C26 1.802(5) . ?
N1 C1 1.446(5) . ?
N1 C2 1.436(5) . ?
N1 C3 1.389(5) . ?
N2 C3 1.321(6) . ?
N2 C7 1.346(6) . ?
N3 C32 1.312(6) . ?
N3 C36 1.363(5) . ?
N4 C37 1.342(6) . ?
N4 C41 1.319(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.346(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(6) . ?
C8 C13 1.370(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.336(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(6) . ?
C14 C19 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 C25 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(8) . ?
C26 C31 1.380(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.342(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.343(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.387(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(7) . ?
C35 C36 1.392(6) . ?
C35 C42 1.430(7) . ?
C36 C37 1.417(6) . ?
C37 C38 1.407(6) . ?
C38 C39 1.401(8) . ?
C38 C43 1.399(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.338(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.340(8) . ?
C43 H43 0.9300 . ?
Cl1 O3 1.408(4) . ?
Cl1 O2 1.391(4) . ?
Cl1 O1 1.438(5) . ?
Cl1 O4 1.287(6) . ?

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 104.67(5) . . ?
N3 Cu1 P1 127.51(11) . . ?
N3 Cu1 P2 116.18(10) . . ?
N3 Cu1 N4 80.70(15) . . ?
N4 Cu1 P1 115.06(10) . . ?
N4 Cu1 P2 110.46(12) . . ?
C1 P1 Cu1 106.89(14) . . ?
C8 P1 Cu1 117.53(15) . . ?
C8 P1 C1 101.9(2) . . ?
C14 P1 Cu1 120.53(14) . . ?
C14 P1 C1 103.48(19) . . ?
C14 P1 C8 104.1(2) . . ?
C2 P2 Cu1 107.13(15) . . ?
C20 P2 Cu1 116.96(16) . . ?
C20 P2 C2 104.5(2) . . ?
C26 P2 Cu1 117.28(17) . . ?
C26 P2 C2 103.7(2) . . ?
C26 P2 C20 105.8(2) . . ?
C2 N1 C1 117.2(3) . . ?
C3 N1 C1 121.3(3) . . ?
C3 N1 C2 121.1(4) . . ?
C3 N2 C7 116.5(5) . . ?
C32 N3 Cu1 130.8(3) . . ?
C32 N3 C36 117.4(4) . . ?
C36 N3 Cu1 111.8(3) . . ?
C37 N4 Cu1 112.0(3) . . ?
C41 N4 Cu1 129.5(3) . . ?
C41 N4 C37 118.4(4) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
N1 C1 P1 112.9(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
P2 C2 H2A 109.2 . . ?
P2 C2 H2B 109.2 . . ?
N1 C2 P2 112.2(3) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 N1 115.4(4) . . ?
N2 C3 C4 122.3(4) . . ?
C4 C3 N1 122.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 H6 120.8 . . ?
N2 C7 C6 124.3(5) . . ?
N2 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
C9 C8 P1 118.3(4) . . ?
C13 C8 P1 123.1(4) . . ?
C13 C8 C9 118.4(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.3(6) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 121.9(4) . . ?
C19 C14 P1 119.9(3) . . ?
C19 C14 C15 118.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 117.9(4) . . ?
C21 C20 C25 118.1(4) . . ?
C25 C20 P2 124.0(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P2 124.4(4) . . ?
C27 C26 C31 117.8(5) . . ?
C31 C26 P2 117.7(5) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(8) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(7) . . ?
C30 C31 H31 119.7 . . ?
N3 C32 H32 118.4 . . ?
N3 C32 C33 123.1(5) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 117.7(5) . . ?
C34 C35 C42 124.2(5) . . ?
C36 C35 C42 118.1(5) . . ?
N3 C36 C35 122.6(4) . . ?
N3 C36 C37 117.2(4) . . ?
C35 C36 C37 120.2(4) . . ?
N4 C37 C36 117.7(4) . . ?
N4 C37 C38 122.3(4) . . ?
C38 C37 C36 119.9(4) . . ?
C39 C38 C37 117.0(5) . . ?
C43 C38 C37 118.6(5) . . ?
C43 C38 C39 124.3(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(5) . . ?
C41 C40 H40 120.4 . . ?
N4 C41 C40 122.9(5) . . ?
N4 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C35 C42 H42 119.3 . . ?
C43 C42 C35 121.3(5) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.7(5) . . ?
C42 C43 H43 119.2 . . ?
O3 Cl1 O1 108.7(3) . . ?
O2 Cl1 O3 109.4(3) . . ?
O2 Cl1 O1 100.9(3) . . ?
O4 Cl1 O3 114.0(4) . . ?
O4 Cl1 O2 109.2(5) . . ?
O4 Cl1 O1 113.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C1 N1 -48.7(3) . . . . ?
Cu1 P1 C8 C9 -54.3(4) . . . . ?
Cu1 P1 C8 C13 120.6(4) . . . . ?
Cu1 P1 C14 C15 167.6(4) . . . . ?
Cu1 P1 C14 C19 -12.3(5) . . . . ?
Cu1 P2 C2 N1 50.9(3) . . . . ?
Cu1 P2 C20 C21 -29.8(4) . . . . ?
Cu1 P2 C20 C25 151.3(4) . . . . ?
Cu1 P2 C26 C27 130.3(5) . . . . ?
Cu1 P2 C26 C31 -46.5(5) . . . . ?
Cu1 N3 C32 C33 176.3(4) . . . . ?
Cu1 N3 C36 C35 -175.4(3) . . . . ?
Cu1 N3 C36 C37 4.7(5) . . . . ?
Cu1 N4 C37 C36 -6.7(5) . . . . ?
Cu1 N4 C37 C38 174.2(3) . . . . ?
Cu1 N4 C41 C40 -173.6(4) . . . . ?
P1 C8 C9 C10 174.4(4) . . . . ?
P1 C8 C13 C12 -173.8(4) . . . . ?
P1 C14 C15 C16 -178.4(4) . . . . ?
P1 C14 C19 C18 177.9(4) . . . . ?
P2 C20 C21 C22 -177.1(4) . . . . ?
P2 C20 C25 C24 177.5(5) . . . . ?
P2 C26 C27 C28 -176.3(5) . . . . ?
P2 C26 C31 C30 176.9(5) . . . . ?
N1 C3 C4 C5 -178.4(4) . . . . ?
N2 C3 C4 C5 1.6(8) . . . . ?
N3 C32 C33 C34 -1.1(8) . . . . ?
N3 C36 C37 N4 1.4(6) . . . . ?
N3 C36 C37 C38 -179.5(4) . . . . ?
N4 C37 C38 C39 0.4(7) . . . . ?
N4 C37 C38 C43 -178.8(4) . . . . ?
C1 P1 C8 C9 62.2(4) . . . . ?
C1 P1 C8 C13 -123.0(4) . . . . ?
C1 P1 C14 C15 48.4(5) . . . . ?
C1 P1 C14 C19 -131.5(4) . . . . ?
C1 N1 C2 P2 -85.8(4) . . . . ?
C1 N1 C3 N2 -0.1(6) . . . . ?
C1 N1 C3 C4 179.9(4) . . . . ?
C2 P2 C20 C21 88.4(4) . . . . ?
C2 P2 C20 C25 -90.5(5) . . . . ?
C2 P2 C26 C27 12.5(5) . . . . ?
C2 P2 C26 C31 -164.3(4) . . . . ?
C2 N1 C1 P1 84.7(4) . . . . ?
C2 N1 C3 N2 172.6(4) . . . . ?
C2 N1 C3 C4 -7.4(6) . . . . ?
C3 N1 C1 P1 -102.4(4) . . . . ?
C3 N1 C2 P2 101.3(4) . . . . ?
C3 N2 C7 C6 0.9(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C5 C6 C7 N2 0.5(10) . . . . ?
C7 N2 C3 N1 178.0(4) . . . . ?
C7 N2 C3 C4 -2.0(7) . . . . ?
C8 P1 C1 N1 -172.6(3) . . . . ?
C8 P1 C14 C15 -57.9(5) . . . . ?
C8 P1 C14 C19 122.2(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C8 C13 C12 1.0(7) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C8 -0.7(9) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
C14 P1 C1 N1 79.5(3) . . . . ?
C14 P1 C8 C9 169.5(4) . . . . ?
C14 P1 C8 C13 -15.6(5) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C14 C19 C18 -2.0(7) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C17 C18 C19 C14 1.7(8) . . . . ?
C19 C14 C15 C16 1.5(8) . . . . ?
C20 P2 C2 N1 -73.9(3) . . . . ?
C20 P2 C26 C27 -97.2(5) . . . . ?
C20 P2 C26 C31 86.0(5) . . . . ?
C20 C21 C22 C23 -1.6(9) . . . . ?
C21 C20 C25 C24 -1.5(9) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C22 C23 C24 C25 -0.4(11) . . . . ?
C23 C24 C25 C20 0.8(11) . . . . ?
C25 C20 C21 C22 1.9(8) . . . . ?
C26 P2 C2 N1 175.5(3) . . . . ?
C26 P2 C20 C21 -162.5(4) . . . . ?
C26 P2 C20 C25 18.6(5) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C29 C30 C31 -0.3(13) . . . . ?
C29 C30 C31 C26 0.0(11) . . . . ?
C31 C26 C27 C28 0.5(9) . . . . ?
C32 N3 C36 C35 2.4(6) . . . . ?
C32 N3 C36 C37 -177.5(4) . . . . ?
C32 C33 C34 C35 1.8(8) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C33 C34 C35 C42 -178.9(5) . . . . ?
C34 C35 C36 N3 -1.6(7) . . . . ?
C34 C35 C36 C37 178.3(4) . . . . ?
C34 C35 C42 C43 -178.4(5) . . . . ?
C35 C36 C37 N4 -178.5(4) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C35 C42 C43 C38 -0.5(8) . . . . ?
C36 N3 C32 C33 -1.0(7) . . . . ?
C36 C35 C42 C43 3.3(7) . . . . ?
C36 C37 C38 C39 -178.7(4) . . . . ?
C36 C37 C38 C43 2.1(6) . . . . ?
C37 N4 C41 C40 2.2(8) . . . . ?
C37 C38 C39 C40 1.6(8) . . . . ?
C37 C38 C43 C42 -2.2(7) . . . . ?
C38 C39 C40 C41 -1.7(9) . . . . ?
C39 C38 C43 C42 178.7(5) . . . . ?
C39 C40 C41 N4 -0.2(9) . . . . ?
C41 N4 C37 C36 176.8(4) . . . . ?
C41 N4 C37 C38 -2.3(6) . . . . ?
C42 C35 C36 N3 176.8(4) . . . . ?
C42 C35 C36 C37 -3.2(6) . . . . ?
C43 C38 C39 C40 -179.3(5) . . . . ?


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

data_zn-544
_database_code_depnum_ccdc_archive 'CCDC 2075021'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H40 Cu N4 P2, Cl O4'
_chemical_formula_sum            'C45 H40 Cl Cu N4 O4 P2'
_chemical_formula_weight         861.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C1 N1 Cl1 O1 P1 H1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.6439(3)
_cell_length_b                   10.20305(13)
_cell_length_c                   31.8756(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5114(11)
_cell_angle_gamma                90
_cell_volume                     7926.63(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17570
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      73.7190
_cell_measurement_theta_min      4.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46221
_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    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  29.00   0.50    0.50    --    0.00 -77.00 -90.00  236
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00 -90.00  212
  3  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00-180.00  214
  4  ω      5.00 124.00   0.50    1.00    --   94.60 -77.00  90.00  238
  5  ω     34.00 108.00   0.50    1.00    --   94.60 -45.00-180.00  148
  6  ω    100.00 126.00   0.50    1.00    --   94.60  45.00 -60.00   52
  7  ω     81.00 184.00   0.50    1.00    --   94.60  30.00 -60.00  206
  8  ω     76.00 174.00   0.50    1.00    --   94.60  45.00 -30.00  196
  9  ω      8.00 118.00   0.50    1.00    --   94.60 -61.00  90.00  220
 10  ω     93.00 130.00   0.50    1.00    --   94.60  30.00 -90.00   74
;
_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      0.0519136000
_diffrn_orient_matrix_UB_12      -0.0329266000
_diffrn_orient_matrix_UB_13      -0.0195473000
_diffrn_orient_matrix_UB_21      0.0141576000
_diffrn_orient_matrix_UB_22      -0.1099867000
_diffrn_orient_matrix_UB_23      0.0328880000
_diffrn_orient_matrix_UB_31      -0.0332162000
_diffrn_orient_matrix_UB_32      -0.0980701000
_diffrn_orient_matrix_UB_33      -0.0303792000
_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                6537
_reflns_number_total             6935
_reflns_odcompleteness_completeness 99.80
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.037
_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)+(0.0410P)²+24.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0958
_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
2. Rigid bond restraints
 N4, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C17, C18
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N4, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.34756(2) 0.64142(3) 0.36741(2) 0.01146(9) Uani 1 1 d . . . . .
P1 P 0.36135(2) 0.42479(5) 0.36007(2) 0.01361(12) Uani 1 1 d . . . . .
P2 P 0.42036(2) 0.72252(6) 0.41064(2) 0.01430(13) Uani 1 1 d . . . . .
N1 N 0.27139(7) 0.69734(17) 0.38084(5) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.32477(7) 0.75993(17) 0.31518(5) 0.0114(3) Uani 1 1 d . . . . .
N3 N 0.43958(7) 0.46217(19) 0.43259(6) 0.0181(4) Uani 1 1 d . . . . .
N4 N 0.38526(11) 0.3325(3) 0.47112(10) 0.0488(6) Uani 1 1 d . U . . .
C1 C 0.24691(9) 0.6689(2) 0.41442(7) 0.0153(4) Uani 1 1 d . U . . .
C2 C 0.19504(9) 0.7210(2) 0.41867(7) 0.0191(5) Uani 1 1 d . U . . .
H2 H 0.179317 0.702417 0.442777 0.023 Uiso 1 1 calc R U . . .
C3 C 0.16770(9) 0.7989(2) 0.38755(7) 0.0198(5) Uani 1 1 d . U . . .
H3 H 0.133143 0.831717 0.390146 0.024 Uiso 1 1 calc R U . . .
C4 C 0.19229(8) 0.8290(2) 0.35150(7) 0.0157(4) Uani 1 1 d . U . . .
C5 C 0.24503(8) 0.7775(2) 0.35009(6) 0.0123(4) Uani 1 1 d . U . . .
C6 C 0.27355(8) 0.8115(2) 0.31524(6) 0.0122(4) Uani 1 1 d . U . . .
C7 C 0.24796(9) 0.8946(2) 0.28322(7) 0.0146(4) Uani 1 1 d . U . . .
C8 C 0.27793(9) 0.9257(2) 0.25015(7) 0.0178(4) Uani 1 1 d . U . . .
H8 H 0.262506 0.979520 0.227989 0.021 Uiso 1 1 calc R U . . .
C9 C 0.32950(9) 0.8770(2) 0.25066(7) 0.0176(4) Uani 1 1 d . U . . .
H9 H 0.349572 0.899123 0.229172 0.021 Uiso 1 1 calc R U . . .
C10 C 0.35252(8) 0.7928(2) 0.28383(6) 0.0139(4) Uani 1 1 d . U . . .
C11 C 0.16713(9) 0.9101(2) 0.31781(7) 0.0187(5) Uani 1 1 d . U . . .
H11 H 0.131801 0.941462 0.318296 0.022 Uiso 1 1 calc R U . . .
C12 C 0.19382(9) 0.9423(2) 0.28502(7) 0.0190(5) Uani 1 1 d . U . . .
H12 H 0.176730 0.996079 0.263463 0.023 Uiso 1 1 calc R U . . .
C13 C 0.27601(9) 0.5804(2) 0.44765(7) 0.0202(5) Uani 1 1 d . U . . .
H13A H 0.306559 0.539965 0.437223 0.030 Uiso 1 1 calc R U . . .
H13B H 0.251192 0.513902 0.454488 0.030 Uiso 1 1 calc R U . . .
H13C H 0.289009 0.630459 0.472627 0.030 Uiso 1 1 calc R U . . .
C14 C 0.40893(9) 0.7382(2) 0.28416(7) 0.0177(5) Uani 1 1 d . U . . .
H14A H 0.418117 0.682659 0.308488 0.027 Uiso 1 1 calc R U . . .
H14B H 0.434885 0.808778 0.285413 0.027 Uiso 1 1 calc R U . . .
H14C H 0.409987 0.688114 0.258803 0.027 Uiso 1 1 calc R U . . .
C15 C 0.36319(15) 0.3183(4) 0.50932(15) 0.0660(9) Uani 1 1 d . U . . .
H15 H 0.342501 0.244149 0.513025 0.079 Uiso 1 1 calc R U . . .
C16 C 0.37107(16) 0.4091(5) 0.54088(11) 0.0683(10) Uani 1 1 d . U . . .
H16 H 0.354717 0.399143 0.565176 0.082 Uiso 1 1 calc R U . . .
C17 C 0.40236(14) 0.5117(4) 0.53639(9) 0.0552(8) Uani 1 1 d . U . . .
H17 H 0.408764 0.572452 0.558313 0.066 Uiso 1 1 calc R U . . .
C18 C 0.42551(10) 0.5314(3) 0.50080(8) 0.0292(5) Uani 1 1 d . U . . .
H18 H 0.447194 0.604683 0.498179 0.035 Uiso 1 1 calc R U . . .
C19 C 0.41617(9) 0.4410(2) 0.46894(7) 0.0218(5) Uani 1 1 d . U . . .
C20 C 0.46811(9) 0.5841(2) 0.42684(7) 0.0185(5) Uani 1 1 d . U . . .
H20A H 0.491727 0.571372 0.405390 0.022 Uiso 1 1 calc R U . . .
H20B H 0.491211 0.606603 0.453198 0.022 Uiso 1 1 calc R U . . .
C21 C 0.46115(9) 0.8412(2) 0.38576(7) 0.0174(4) Uani 1 1 d . U . . .
C22 C 0.43302(9) 0.9500(2) 0.36698(8) 0.0224(5) Uani 1 1 d . U . . .
H22 H 0.395724 0.958884 0.368168 0.027 Uiso 1 1 calc R U . . .
C23 C 0.45965(10) 1.0450(2) 0.34661(8) 0.0260(5) Uani 1 1 d . U . . .
H23 H 0.440400 1.117362 0.334536 0.031 Uiso 1 1 calc R U . . .
C24 C 0.51524(10) 1.0317(3) 0.34426(8) 0.0262(5) Uani 1 1 d . U . . .
H24 H 0.533365 1.094862 0.330504 0.031 Uiso 1 1 calc R U . . .
C25 C 0.54338(10) 0.9239(3) 0.36255(8) 0.0247(5) Uani 1 1 d . U . . .
H25 H 0.580568 0.915043 0.360932 0.030 Uiso 1 1 calc R U . . .
C26 C 0.51708(9) 0.8287(2) 0.38329(7) 0.0203(5) Uani 1 1 d . U . . .
H26 H 0.536609 0.756818 0.395483 0.024 Uiso 1 1 calc R U . . .
C27 C 0.41262(9) 0.8130(2) 0.45910(7) 0.0190(4) Uani 1 1 d . U . . .
C28 C 0.45693(10) 0.8403(3) 0.49063(8) 0.0318(6) Uani 1 1 d . U . . .
H28 H 0.491767 0.809828 0.487786 0.038 Uiso 1 1 calc R U . . .
C29 C 0.44926(11) 0.9124(3) 0.52603(8) 0.0345(6) Uani 1 1 d . U . . .
H29 H 0.478754 0.928831 0.547155 0.041 Uiso 1 1 calc R U . . .
C30 C 0.39755(11) 0.9602(3) 0.53005(8) 0.0290(6) Uani 1 1 d . U . . .
H30 H 0.392514 1.009450 0.553727 0.035 Uiso 1 1 calc R U . . .
C31 C 0.35366(10) 0.9349(3) 0.49901(8) 0.0284(5) Uani 1 1 d . U . . .
H31 H 0.319019 0.966765 0.501768 0.034 Uiso 1 1 calc R U . . .
C32 C 0.36119(10) 0.8616(2) 0.46361(7) 0.0214(5) Uani 1 1 d . U . . .
H32 H 0.331470 0.844987 0.442708 0.026 Uiso 1 1 calc R U . . .
C33 C 0.42609(9) 0.3782(2) 0.39578(7) 0.0187(5) Uani 1 1 d . U . . .
H33A H 0.422471 0.288845 0.405403 0.022 Uiso 1 1 calc R U . . .
H33B H 0.456300 0.380089 0.379441 0.022 Uiso 1 1 calc R U . . .
C34 C 0.30683(9) 0.3165(2) 0.37265(7) 0.0168(4) Uani 1 1 d . U . . .
C35 C 0.25279(9) 0.3614(2) 0.36498(7) 0.0178(4) Uani 1 1 d . U . . .
H35 H 0.245685 0.446139 0.354908 0.021 Uiso 1 1 calc R U . . .
C36 C 0.20941(9) 0.2815(2) 0.37215(7) 0.0206(5) Uani 1 1 d . U . . .
H36 H 0.173564 0.312379 0.366568 0.025 Uiso 1 1 calc R U . . .
C37 C 0.21977(10) 0.1559(2) 0.38762(8) 0.0245(5) Uani 1 1 d . U . . .
H37 H 0.190951 0.102690 0.393038 0.029 Uiso 1 1 calc R U . . .
C38 C 0.27316(11) 0.1095(3) 0.39502(8) 0.0282(5) Uani 1 1 d . U . . .
H38 H 0.280048 0.024729 0.405139 0.034 Uiso 1 1 calc R U . . .
C39 C 0.31632(10) 0.1886(2) 0.38746(8) 0.0249(5) Uani 1 1 d . U . . .
H39 H 0.351971 0.156173 0.392297 0.030 Uiso 1 1 calc R U . . .
C40 C 0.37479(9) 0.3564(2) 0.30939(7) 0.0163(4) Uani 1 1 d . U . . .
C41 C 0.33847(10) 0.2717(2) 0.28500(7) 0.0209(5) Uani 1 1 d . U . . .
H41 H 0.306514 0.245357 0.294873 0.025 Uiso 1 1 calc R U . . .
C42 C 0.34969(11) 0.2265(2) 0.24609(8) 0.0260(5) Uani 1 1 d . U . . .
H42 H 0.324842 0.171453 0.229822 0.031 Uiso 1 1 calc R U . . .
C43 C 0.39770(11) 0.2628(2) 0.23133(7) 0.0254(5) Uani 1 1 d . U . . .
H43 H 0.405453 0.230808 0.205554 0.030 Uiso 1 1 calc R U . . .
C44 C 0.43402(10) 0.3470(2) 0.25519(7) 0.0234(5) Uani 1 1 d . U . . .
H44 H 0.466186 0.371874 0.245351 0.028 Uiso 1 1 calc R U . . .
C45 C 0.42260(9) 0.3945(2) 0.29376(7) 0.0192(5) Uani 1 1 d . U . . .
H45 H 0.446939 0.452132 0.309372 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 0.57095(2) 0.44779(6) 0.33790(2) 0.02182(13) Uani 1 1 d . . . . .
O1 O 0.55611(9) 0.3584(2) 0.36893(9) 0.0556(7) Uani 1 1 d . . . . .
O2 O 0.53834(11) 0.5618(2) 0.33950(9) 0.0631(8) Uani 1 1 d . . . . .
O3 O 0.62833(7) 0.4793(2) 0.34679(6) 0.0350(4) Uani 1 1 d . . . . .
O4 O 0.56036(9) 0.3895(4) 0.29785(8) 0.0986(14) 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 2.2537(6) . ?
Cu1 P2 2.2518(6) . ?
Cu1 N1 2.0664(17) . ?
Cu1 N2 2.0672(17) . ?
P1 C33 1.879(2) . ?
P1 C34 1.830(2) . ?
P1 C40 1.834(2) . ?
P2 C20 1.862(2) . ?
P2 C21 1.828(2) . ?
P2 C27 1.834(2) . ?
N1 C1 1.336(3) . ?
N1 C5 1.365(3) . ?
N2 C6 1.368(3) . ?
N2 C10 1.335(3) . ?
N3 C19 1.385(3) . ?
N3 C20 1.454(3) . ?
N3 C33 1.451(3) . ?
N4 C15 1.412(5) . ?
N4 C19 1.351(4) . ?
C1 C2 1.410(3) . ?
C1 C13 1.492(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(3) . ?
C4 C5 1.409(3) . ?
C4 C11 1.423(3) . ?
C5 C6 1.442(3) . ?
C6 C7 1.403(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.429(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(3) . ?
C10 C14 1.496(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.320(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.396(3) . ?
C21 C26 1.398(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(3) . ?
C27 C32 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.395(3) . ?
C34 C39 1.395(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(3) . ?
C40 C45 1.400(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9300 . ?
Cl1 O1 1.432(2) . ?
Cl1 O2 1.419(2) . ?
Cl1 O3 1.4369(18) . ?
Cl1 O4 1.398(2) . ?

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 107.77(2) . . ?
N1 Cu1 P1 116.61(5) . . ?
N1 Cu1 P2 115.96(5) . . ?
N1 Cu1 N2 81.87(7) . . ?
N2 Cu1 P1 121.15(5) . . ?
N2 Cu1 P2 112.01(5) . . ?
C33 P1 Cu1 108.24(8) . . ?
C34 P1 Cu1 116.28(7) . . ?
C34 P1 C33 107.43(10) . . ?
C34 P1 C40 101.39(10) . . ?
C40 P1 Cu1 120.94(7) . . ?
C40 P1 C33 100.93(10) . . ?
C20 P2 Cu1 107.74(8) . . ?
C21 P2 Cu1 114.68(7) . . ?
C21 P2 C20 104.90(10) . . ?
C21 P2 C27 99.46(10) . . ?
C27 P2 Cu1 121.85(7) . . ?
C27 P2 C20 106.77(10) . . ?
C1 N1 Cu1 129.61(15) . . ?
C1 N1 C5 118.84(18) . . ?
C5 N1 Cu1 111.53(13) . . ?
C6 N2 Cu1 111.38(13) . . ?
C10 N2 Cu1 129.93(14) . . ?
C10 N2 C6 118.67(18) . . ?
C19 N3 C20 120.5(2) . . ?
C19 N3 C33 120.7(2) . . ?
C33 N3 C20 117.42(17) . . ?
C19 N4 C15 114.8(3) . . ?
N1 C1 C2 121.2(2) . . ?
N1 C1 C13 118.28(19) . . ?
C2 C1 C13 120.51(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C11 123.4(2) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C11 119.59(19) . . ?
N1 C5 C4 122.95(19) . . ?
N1 C5 C6 117.57(18) . . ?
C4 C5 C6 119.47(19) . . ?
N2 C6 C5 117.64(18) . . ?
N2 C6 C7 123.16(18) . . ?
C7 C6 C5 119.21(19) . . ?
C6 C7 C8 116.83(19) . . ?
C6 C7 C12 119.89(19) . . ?
C8 C7 C12 123.3(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.28(19) . . ?
N2 C10 C14 118.66(19) . . ?
C9 C10 C14 120.06(18) . . ?
C4 C11 H11 119.5 . . ?
C12 C11 C4 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15 118.8 . . ?
C16 C15 N4 122.5(4) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
N4 C19 N3 118.6(2) . . ?
N4 C19 C18 123.3(2) . . ?
C18 C19 N3 118.1(2) . . ?
P2 C20 H20A 109.0 . . ?
P2 C20 H20B 109.0 . . ?
N3 C20 P2 112.73(14) . . ?
N3 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 P2 116.28(17) . . ?
C22 C21 C26 118.7(2) . . ?
C26 C21 P2 125.04(19) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P2 122.56(18) . . ?
C32 C27 P2 118.53(17) . . ?
C32 C27 C28 118.8(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
P1 C33 H33A 108.7 . . ?
P1 C33 H33B 108.7 . . ?
N3 C33 P1 114.38(15) . . ?
N3 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 P1 118.42(17) . . ?
C35 C34 C39 118.3(2) . . ?
C39 C34 P1 123.18(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P1 122.81(17) . . ?
C41 C40 C45 118.5(2) . . ?
C45 C40 P1 118.62(17) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
O1 Cl1 O3 110.55(12) . . ?
O2 Cl1 O1 107.04(14) . . ?
O2 Cl1 O3 110.83(15) . . ?
O4 Cl1 O1 109.1(2) . . ?
O4 Cl1 O2 110.6(2) . . ?
O4 Cl1 O3 108.70(12) . . ?

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 C33 N3 26.78(18) . . . . ?
Cu1 P1 C34 C35 31.91(19) . . . . ?
Cu1 P1 C34 C39 -151.56(17) . . . . ?
Cu1 P1 C40 C41 -113.95(18) . . . . ?
Cu1 P1 C40 C45 63.72(19) . . . . ?
Cu1 P2 C20 N3 -35.92(16) . . . . ?
Cu1 P2 C21 C22 56.03(19) . . . . ?
Cu1 P2 C21 C26 -122.07(18) . . . . ?
Cu1 P2 C27 C28 166.37(19) . . . . ?
Cu1 P2 C27 C32 -16.8(2) . . . . ?
Cu1 N1 C1 C2 177.51(16) . . . . ?
Cu1 N1 C1 C13 -2.2(3) . . . . ?
Cu1 N1 C5 C4 179.71(16) . . . . ?
Cu1 N1 C5 C6 -1.4(2) . . . . ?
Cu1 N2 C6 C5 0.3(2) . . . . ?
Cu1 N2 C6 C7 -179.51(16) . . . . ?
Cu1 N2 C10 C9 -179.61(15) . . . . ?
Cu1 N2 C10 C14 0.7(3) . . . . ?
P1 C34 C35 C36 177.17(17) . . . . ?
P1 C34 C39 C38 -177.68(19) . . . . ?
P1 C40 C41 C42 177.64(18) . . . . ?
P1 C40 C45 C44 -178.90(18) . . . . ?
P2 C21 C22 C23 -178.91(19) . . . . ?
P2 C21 C26 C25 178.30(18) . . . . ?
P2 C27 C28 C29 178.0(2) . . . . ?
P2 C27 C32 C31 -177.6(2) . . . . ?
N1 C1 C2 C3 2.2(3) . . . . ?
N1 C5 C6 N2 0.7(3) . . . . ?
N1 C5 C6 C7 -179.44(19) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
N2 C6 C7 C12 178.63(19) . . . . ?
N4 C15 C16 C17 -2.8(5) . . . . ?
C1 N1 C5 C4 -1.8(3) . . . . ?
C1 N1 C5 C6 177.12(18) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C11 -179.4(2) . . . . ?
C3 C4 C5 N1 2.6(3) . . . . ?
C3 C4 C5 C6 -176.3(2) . . . . ?
C3 C4 C11 C12 176.1(2) . . . . ?
C4 C5 C6 N2 179.67(19) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C11 C12 C7 0.6(3) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 N1 C1 C13 179.59(19) . . . . ?
C5 C4 C11 C12 -2.3(3) . . . . ?
C5 C6 C7 C8 179.34(19) . . . . ?
C5 C6 C7 C12 -1.2(3) . . . . ?
C6 N2 C10 C9 -1.3(3) . . . . ?
C6 N2 C10 C14 178.99(19) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C12 C11 1.2(3) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C7 C12 C11 -179.4(2) . . . . ?
C8 C9 C10 N2 -0.3(3) . . . . ?
C8 C9 C10 C14 179.4(2) . . . . ?
C10 N2 C6 C5 -178.23(18) . . . . ?
C10 N2 C6 C7 1.9(3) . . . . ?
C11 C4 C5 N1 -178.9(2) . . . . ?
C11 C4 C5 C6 2.2(3) . . . . ?
C12 C7 C8 C9 179.7(2) . . . . ?
C13 C1 C2 C3 -178.0(2) . . . . ?
C15 N4 C19 N3 179.7(2) . . . . ?
C15 N4 C19 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 2.0(5) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 N3 179.6(2) . . . . ?
C17 C18 C19 N4 -0.3(4) . . . . ?
C19 N3 C20 P2 -77.6(2) . . . . ?
C19 N3 C33 P1 83.7(2) . . . . ?
C19 N4 C15 C16 2.0(5) . . . . ?
C20 P2 C21 C22 174.02(17) . . . . ?
C20 P2 C21 C26 -4.1(2) . . . . ?
C20 P2 C27 C28 42.2(3) . . . . ?
C20 P2 C27 C32 -141.02(19) . . . . ?
C20 N3 C19 N4 173.3(2) . . . . ?
C20 N3 C19 C18 -6.6(3) . . . . ?
C20 N3 C33 P1 -82.9(2) . . . . ?
C21 P2 C20 N3 -158.52(15) . . . . ?
C21 P2 C27 C28 -66.6(2) . . . . ?
C21 P2 C27 C32 110.2(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C27 P2 C20 N3 96.54(16) . . . . ?
C27 P2 C21 C22 -75.68(19) . . . . ?
C27 P2 C21 C26 106.2(2) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C27 C32 C31 -0.7(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C32 C27 C28 C29 1.2(4) . . . . ?
C33 P1 C34 C35 153.30(17) . . . . ?
C33 P1 C34 C39 -30.2(2) . . . . ?
C33 P1 C40 C41 126.88(19) . . . . ?
C33 P1 C40 C45 -55.46(19) . . . . ?
C33 N3 C19 N4 7.1(3) . . . . ?
C33 N3 C19 C18 -172.81(19) . . . . ?
C33 N3 C20 P2 89.01(19) . . . . ?
C34 P1 C33 N3 -99.52(18) . . . . ?
C34 P1 C40 C41 16.4(2) . . . . ?
C34 P1 C40 C45 -165.95(17) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C34 C39 C38 -1.1(4) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C37 C38 C39 C34 0.6(4) . . . . ?
C39 C34 C35 C36 0.5(3) . . . . ?
C40 P1 C33 N3 154.73(16) . . . . ?
C40 P1 C34 C35 -101.28(18) . . . . ?
C40 P1 C34 C39 75.3(2) . . . . ?
C40 C41 C42 C43 1.3(4) . . . . ?
C41 C40 C45 C44 -1.1(3) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C40 1.0(4) . . . . ?
C45 C40 C41 C42 0.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.282
_oxdiff_exptl_absorpt_empirical_full_min 0.458
####################################################################### 
# 
# 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-542
_database_code_depnum_ccdc_archive 'CCDC 2075020'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H40 Cu N4 P2, B F4'
_chemical_formula_sum            'C45 H40 B Cu F4 N4 P2'
_chemical_formula_weight         849.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 B1 F1'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.6200(2)
_cell_length_b                   10.20780(9)
_cell_length_c                   31.7453(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.0520(9)
_cell_angle_gamma                90
_cell_volume                     7899.46(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33035
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.6030
_cell_measurement_theta_min      3.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51565
_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    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41728
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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  29.00   0.50    0.50    --    0.00 -77.00 -60.00  236
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00 -60.00  212
  3  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00-180.00  214
  4  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00-150.00  212
  5  ω    -12.00  87.00   0.50    0.50    --    0.00  37.00 150.00  198
  6  ω     25.00 101.00   0.50    1.00    --   94.60 -61.00   0.00  152
  7  ω     21.00 115.00   0.50    1.00    --   94.60 -61.00-150.00  188
  8  ω     22.00 125.00   0.50    1.00    --   94.60 -82.00   0.00  206
  9  ω    104.00 184.00   0.50    1.00    --   94.60  30.00   0.00  160
 10  ω    149.00 177.00   0.50    1.00    --   94.60  30.00-150.00   56
 11  ω     26.00 110.00   0.50    1.00    --   94.60 -61.00  90.00  168
 12  ω    113.00 184.00   0.50    1.00    --   94.60  15.00 -60.00  142
 13  ω      7.00  44.00   0.50    1.00    --   94.60 -82.00  90.00   74
 14  ω      9.00  39.00   0.50    1.00    --   94.60 -82.00 -90.00   60
 15  ω     78.00 104.00   0.50    1.00    --   94.60 -82.00 150.00   52
 16  ω     80.00 184.00   0.50    1.00    --   94.60  30.00 -30.00  208
 17  ω     90.00 119.00   0.50    1.00    --   94.60 -82.00 -90.00   58
 18  ω     62.00 124.00   0.50    1.00    --   94.60 -82.00  90.00  124
 19  ω     11.00  49.00   0.50    1.00    --   94.60 -45.00 -60.00   76
 20  ω     80.00 106.00   0.50    1.00    --   94.60 -45.00 -60.00   52
 21  ω     30.00  56.00   0.50    1.00    --   94.60 -82.00 150.00   52
 22  ω     74.00 100.00   0.50    1.00    --   94.60  15.00 -60.00   52
 23  ω     10.00  49.00   0.50    1.00    --   94.60 -30.00  60.00   78
 24  ω     12.00 124.00   0.50    1.00    --   94.60 -82.00-145.01  224
;
_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      -0.0438669000
_diffrn_orient_matrix_UB_12      0.0162767000
_diffrn_orient_matrix_UB_13      0.0297537000
_diffrn_orient_matrix_UB_21      -0.0049385000
_diffrn_orient_matrix_UB_22      -0.1499788000
_diffrn_orient_matrix_UB_23      0.0030646000
_diffrn_orient_matrix_UB_31      0.0452689000
_diffrn_orient_matrix_UB_32      -0.0005645000
_diffrn_orient_matrix_UB_33      0.0388268000
_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                6773
_reflns_number_total             6957
_reflns_odcompleteness_completeness 99.51
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.091
_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     516
_refine_ls_number_reflns         6957
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.069
_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)+(0.0499P)²+24.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1088
_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
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.34869(2) 0.35693(3) 0.36661(2) 0.01429(10) Uani 1 1 d . . . . .
P1 P 0.42074(2) 0.27541(6) 0.41018(2) 0.01687(13) Uani 1 1 d . . . . .
P2 P 0.36311(2) 0.57364(5) 0.35962(2) 0.01662(13) Uani 1 1 d . . . . .
N1 N 0.32583(7) 0.23870(17) 0.31418(6) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.27208(7) 0.30275(18) 0.38011(6) 0.0148(4) Uani 1 1 d . . . . .
N3 N 0.43978(8) 0.53548(19) 0.43276(6) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.38518(12) 0.6663(3) 0.47092(11) 0.0538(7) Uani 1 1 d . . . . .
C1 C 0.35366(9) 0.2052(2) 0.28271(7) 0.0176(4) Uani 1 1 d . U . . .
C2 C 0.33078(10) 0.1207(2) 0.24955(7) 0.0213(5) Uani 1 1 d . U . . .
H2 H 0.350985 0.098220 0.227975 0.026 Uiso 1 1 calc R U . . .
C3 C 0.27898(10) 0.0723(2) 0.24925(8) 0.0220(5) Uani 1 1 d . U . . .
H3 H 0.263585 0.018201 0.227190 0.026 Uiso 1 1 calc R U . . .
C4 C 0.24898(9) 0.1047(2) 0.28247(7) 0.0184(4) Uani 1 1 d . U . . .
C5 C 0.27447(8) 0.1879(2) 0.31443(7) 0.0150(4) Uani 1 1 d . U . . .
C6 C 0.24575(8) 0.2232(2) 0.34926(7) 0.0150(4) Uani 1 1 d . U . . .
C7 C 0.19257(9) 0.1737(2) 0.35061(7) 0.0189(4) Uani 1 1 d . U . . .
C8 C 0.16747(9) 0.2065(2) 0.38646(8) 0.0235(5) Uani 1 1 d . U . . .
H8 H 0.132442 0.176022 0.388858 0.028 Uiso 1 1 calc R U . . .
C9 C 0.19481(9) 0.2832(2) 0.41757(8) 0.0230(5) Uani 1 1 d . U . . .
H9 H 0.178691 0.302961 0.441605 0.028 Uiso 1 1 calc R U . . .
C10 C 0.24730(9) 0.3330(2) 0.41371(7) 0.0179(4) Uani 1 1 d . U . . .
C11 C 0.19444(9) 0.0579(2) 0.28430(8) 0.0221(5) Uani 1 1 d . U . . .
H11 H 0.177485 0.003553 0.262881 0.026 Uiso 1 1 calc R U . . .
C12 C 0.16752(9) 0.0920(2) 0.31683(8) 0.0225(5) Uani 1 1 d . U . . .
H12 H 0.131971 0.061837 0.317278 0.027 Uiso 1 1 calc R U . . .
C13 C 0.41015(9) 0.2594(2) 0.28272(8) 0.0220(5) Uani 1 1 d . U . . .
H13A H 0.410888 0.312515 0.257853 0.033 Uiso 1 1 calc R U . . .
H13B H 0.435795 0.188578 0.282573 0.033 Uiso 1 1 calc R U . . .
H13C H 0.420007 0.311792 0.307727 0.033 Uiso 1 1 calc R U . . .
C14 C 0.27660(10) 0.4206(3) 0.44699(8) 0.0242(5) Uani 1 1 d . U . . .
H14A H 0.289071 0.370298 0.472036 0.036 Uiso 1 1 calc R U . . .
H14B H 0.252082 0.487953 0.453855 0.036 Uiso 1 1 calc R U . . .
H14C H 0.307504 0.459887 0.436510 0.036 Uiso 1 1 calc R U . . .
C15 C 0.41633(10) 0.5570(3) 0.46928(8) 0.0242(5) Uani 1 1 d . U . . .
C16 C 0.42577(10) 0.4689(3) 0.50191(8) 0.0310(6) Uani 1 1 d . U . . .
H16 H 0.447677 0.395702 0.499637 0.037 Uiso 1 1 calc R U . . .
C17 C 0.36278(16) 0.6819(4) 0.50871(16) 0.0692(11) Uani 1 1 d . U . . .
H17 H 0.341341 0.755366 0.511724 0.083 Uiso 1 1 calc R U . . .
C18 C 0.37097(17) 0.5939(5) 0.54142(13) 0.0710(12) Uani 1 1 d . U . . .
H18 H 0.354753 0.606152 0.565881 0.085 Uiso 1 1 calc R U . . .
C19 C 0.40276(15) 0.4899(5) 0.53750(11) 0.0603(10) Uani 1 1 d . U . . .
H19 H 0.409219 0.430458 0.559842 0.072 Uiso 1 1 calc R U . . .
C20 C 0.46837(9) 0.4135(2) 0.42687(7) 0.0214(5) Uani 1 1 d . U . . .
H20A H 0.491046 0.390514 0.453329 0.026 Uiso 1 1 calc R U . . .
H20B H 0.492402 0.426560 0.405489 0.026 Uiso 1 1 calc R U . . .
C21 C 0.41195(9) 0.1850(2) 0.45866(7) 0.0217(5) Uani 1 1 d . U . . .
C22 C 0.45585(11) 0.1573(3) 0.49038(9) 0.0347(6) Uani 1 1 d . U . . .
H22 H 0.490825 0.187471 0.487630 0.042 Uiso 1 1 calc R U . . .
C23 C 0.44746(12) 0.0852(3) 0.52585(9) 0.0378(6) Uani 1 1 d . U . . .
H23 H 0.476782 0.067469 0.546898 0.045 Uiso 1 1 calc R U . . .
C24 C 0.39549(12) 0.0392(3) 0.53010(9) 0.0333(6) Uani 1 1 d . U . . .
H24 H 0.389905 -0.009123 0.553955 0.040 Uiso 1 1 calc R U . . .
C25 C 0.35220(11) 0.0655(3) 0.49885(9) 0.0331(6) Uani 1 1 d . U . . .
H25 H 0.317340 0.034427 0.501528 0.040 Uiso 1 1 calc R U . . .
C26 C 0.36047(10) 0.1384(2) 0.46332(8) 0.0250(5) Uani 1 1 d . U . . .
H26 H 0.330972 0.156014 0.442429 0.030 Uiso 1 1 calc R U . . .
C27 C 0.46191(9) 0.1567(2) 0.38549(7) 0.0196(5) Uani 1 1 d . U . . .
C28 C 0.51782(9) 0.1689(3) 0.38301(8) 0.0230(5) Uani 1 1 d . U . . .
H28 H 0.537228 0.240892 0.395090 0.028 Uiso 1 1 calc R U . . .
C29 C 0.54444(10) 0.0730(3) 0.36243(8) 0.0274(5) Uani 1 1 d . U . . .
H29 H 0.581658 0.082115 0.360739 0.033 Uiso 1 1 calc R U . . .
C30 C 0.51660(11) -0.0357(3) 0.34440(9) 0.0289(5) Uani 1 1 d . U . . .
H30 H 0.534969 -0.099500 0.330970 0.035 Uiso 1 1 calc R U . . .
C31 C 0.46096(11) -0.0481(3) 0.34664(9) 0.0293(5) Uani 1 1 d . U . . .
H31 H 0.441749 -0.120527 0.334634 0.035 Uiso 1 1 calc R U . . .
C32 C 0.43399(10) 0.0477(2) 0.36684(8) 0.0254(5) Uani 1 1 d . U . . .
H32 H 0.396616 0.039080 0.367956 0.031 Uiso 1 1 calc R U . . .
C33 C 0.42722(9) 0.6198(2) 0.39586(7) 0.0212(5) Uani 1 1 d . U . . .
H33A H 0.457874 0.617778 0.379720 0.025 Uiso 1 1 calc R U . . .
H33B H 0.423475 0.709035 0.405537 0.025 Uiso 1 1 calc R U . . .
C34 C 0.37798(10) 0.6426(2) 0.30910(7) 0.0196(5) Uani 1 1 d . U . . .
C35 C 0.42613(10) 0.6040(2) 0.29386(8) 0.0238(5) Uani 1 1 d . U . . .
H35 H 0.449960 0.545692 0.309557 0.029 Uiso 1 1 calc R U . . .
C36 C 0.43859(11) 0.6521(3) 0.25545(8) 0.0286(5) Uani 1 1 d . U . . .
H36 H 0.470989 0.626779 0.245812 0.034 Uiso 1 1 calc R U . . .
C37 C 0.40325(12) 0.7373(3) 0.23142(8) 0.0309(6) Uani 1 1 d . U . . .
H37 H 0.411835 0.769593 0.205763 0.037 Uiso 1 1 calc R U . . .
C38 C 0.35498(12) 0.7743(2) 0.24581(8) 0.0304(6) Uani 1 1 d . U . . .
H38 H 0.330737 0.830155 0.229437 0.036 Uiso 1 1 calc R U . . .
C39 C 0.34242(10) 0.7284(2) 0.28463(8) 0.0243(5) Uani 1 1 d . U . . .
H39 H 0.310212 0.755134 0.294272 0.029 Uiso 1 1 calc R U . . .
C40 C 0.30823(9) 0.6818(2) 0.37197(7) 0.0195(5) Uani 1 1 d . U . . .
C41 C 0.25410(10) 0.6367(2) 0.36351(7) 0.0212(5) Uani 1 1 d . U . . .
H41 H 0.247298 0.552091 0.353235 0.025 Uiso 1 1 calc R U . . .
C42 C 0.21039(10) 0.7164(2) 0.37026(8) 0.0243(5) Uani 1 1 d . U . . .
H42 H 0.174601 0.685522 0.364296 0.029 Uiso 1 1 calc R U . . .
C43 C 0.22037(11) 0.8419(3) 0.38589(8) 0.0280(5) Uani 1 1 d . U . . .
H43 H 0.191256 0.894898 0.390959 0.034 Uiso 1 1 calc R U . . .
C44 C 0.27364(11) 0.8890(3) 0.39401(9) 0.0324(6) Uani 1 1 d . U . . .
H44 H 0.280142 0.973699 0.404240 0.039 Uiso 1 1 calc R U . . .
C45 C 0.31725(11) 0.8098(3) 0.38690(9) 0.0281(5) Uani 1 1 d . U . . .
H45 H 0.352850 0.842261 0.392138 0.034 Uiso 1 1 calc R U . . .
F1 F 0.06184(8) 0.3973(4) 0.30007(8) 0.1111(13) Uani 1 1 d . . . . .
F2 F 0.12591(7) 0.48415(18) 0.34805(6) 0.0467(4) Uani 1 1 d . . . . .
F3 F 0.03796(9) 0.5581(2) 0.34113(8) 0.0672(6) Uani 1 1 d . . . . .
F4 F 0.05680(8) 0.3624(2) 0.36882(8) 0.0650(6) Uani 1 1 d . . . . .
B1 B 0.07088(12) 0.4503(3) 0.33909(10) 0.0276(6) 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 2.2505(6) . ?
Cu1 P2 2.2563(6) . ?
Cu1 N1 2.0689(18) . ?
Cu1 N2 2.0673(18) . ?
P1 C20 1.863(2) . ?
P1 C21 1.833(2) . ?
P1 C27 1.826(2) . ?
P2 C33 1.878(2) . ?
P2 C34 1.835(2) . ?
P2 C40 1.829(2) . ?
N1 C1 1.333(3) . ?
N1 C5 1.367(3) . ?
N2 C6 1.364(3) . ?
N2 C10 1.337(3) . ?
N3 C15 1.383(3) . ?
N3 C20 1.455(3) . ?
N3 C33 1.451(3) . ?
N4 C15 1.359(4) . ?
N4 C17 1.398(5) . ?
C1 C2 1.415(3) . ?
C1 C13 1.497(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(3) . ?
C4 C5 1.403(3) . ?
C4 C11 1.434(3) . ?
C5 C6 1.439(3) . ?
C6 C7 1.410(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.428(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(3) . ?
C10 C14 1.491(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.349(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C19 1.350(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.335(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.399(4) . ?
C21 C26 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(3) . ?
C27 C32 1.395(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.398(3) . ?
C34 C39 1.395(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.400(3) . ?
C40 C45 1.397(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9300 . ?
F1 B1 1.341(4) . ?
F2 B1 1.388(3) . ?
F3 B1 1.374(3) . ?
F4 B1 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 107.55(2) . . ?
N1 Cu1 P1 112.39(5) . . ?
N1 Cu1 P2 121.45(5) . . ?
N2 Cu1 P1 115.92(5) . . ?
N2 Cu1 P2 116.32(5) . . ?
N2 Cu1 N1 81.81(7) . . ?
C20 P1 Cu1 107.80(8) . . ?
C21 P1 Cu1 121.78(8) . . ?
C21 P1 C20 106.61(11) . . ?
C27 P1 Cu1 114.76(8) . . ?
C27 P1 C20 105.03(11) . . ?
C27 P1 C21 99.43(11) . . ?
C33 P2 Cu1 108.42(8) . . ?
C34 P2 Cu1 121.03(7) . . ?
C34 P2 C33 100.70(10) . . ?
C40 P2 Cu1 116.09(8) . . ?
C40 P2 C33 107.45(11) . . ?
C40 P2 C34 101.50(11) . . ?
C1 N1 Cu1 129.97(15) . . ?
C1 N1 C5 118.67(19) . . ?
C5 N1 Cu1 111.35(14) . . ?
C6 N2 Cu1 111.46(14) . . ?
C10 N2 Cu1 129.42(15) . . ?
C10 N2 C6 119.11(18) . . ?
C15 N3 C20 120.6(2) . . ?
C15 N3 C33 121.0(2) . . ?
C33 N3 C20 117.11(19) . . ?
C15 N4 C17 114.7(3) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 C13 118.7(2) . . ?
C2 C1 C13 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C11 123.0(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C11 119.9(2) . . ?
N1 C5 C4 123.08(19) . . ?
N1 C5 C6 117.62(19) . . ?
C4 C5 C6 119.30(19) . . ?
N2 C6 C5 117.74(18) . . ?
N2 C6 C7 122.8(2) . . ?
C7 C6 C5 119.5(2) . . ?
C6 C7 C12 119.5(2) . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 C12 123.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 120.8(2) . . ?
N2 C10 C14 118.33(19) . . ?
C9 C10 C14 120.9(2) . . ?
C4 C11 H11 119.7 . . ?
C12 C11 C4 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 H12 119.4 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N3 117.8(2) . . ?
N4 C15 C16 123.2(3) . . ?
C16 C15 N3 119.0(2) . . ?
C15 C16 H16 120.6 . . ?
C19 C16 C15 118.9(3) . . ?
C19 C16 H16 120.6 . . ?
N4 C17 H17 118.5 . . ?
C18 C17 N4 122.9(4) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C16 C19 H19 119.2 . . ?
C18 C19 C16 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
P1 C20 H20A 109.0 . . ?
P1 C20 H20B 109.0 . . ?
N3 C20 P1 112.80(15) . . ?
N3 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 P1 122.40(19) . . ?
C26 C21 P1 118.78(18) . . ?
C26 C21 C22 118.8(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.8(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P1 125.20(19) . . ?
C32 C27 P1 116.19(17) . . ?
C32 C27 C28 118.6(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
P2 C33 H33A 108.7 . . ?
P2 C33 H33B 108.7 . . ?
N3 C33 P2 114.29(15) . . ?
N3 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 P2 118.49(18) . . ?
C39 C34 P2 122.77(18) . . ?
C39 C34 C35 118.7(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.5(2) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P2 118.16(17) . . ?
C45 C40 P2 123.39(18) . . ?
C45 C40 C41 118.3(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.7(2) . . ?
C44 C45 H45 119.7 . . ?
F1 B1 F2 108.7(2) . . ?
F1 B1 F3 110.1(3) . . ?
F1 B1 F4 110.2(3) . . ?
F3 B1 F2 110.8(2) . . ?
F3 B1 F4 106.4(2) . . ?
F4 B1 F2 110.7(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 C20 N3 36.05(17) . . . . ?
Cu1 P1 C21 C22 -166.5(2) . . . . ?
Cu1 P1 C21 C26 15.9(2) . . . . ?
Cu1 P1 C27 C28 121.69(19) . . . . ?
Cu1 P1 C27 C32 -56.5(2) . . . . ?
Cu1 P2 C33 N3 -26.80(18) . . . . ?
Cu1 P2 C34 C35 -63.5(2) . . . . ?
Cu1 P2 C34 C39 114.27(18) . . . . ?
Cu1 P2 C40 C41 -32.2(2) . . . . ?
Cu1 P2 C40 C45 151.86(19) . . . . ?
Cu1 N1 C1 C2 179.21(16) . . . . ?
Cu1 N1 C1 C13 -1.2(3) . . . . ?
Cu1 N1 C5 C4 179.88(17) . . . . ?
Cu1 N1 C5 C6 0.2(2) . . . . ?
Cu1 N2 C6 C5 1.7(2) . . . . ?
Cu1 N2 C6 C7 -179.28(17) . . . . ?
Cu1 N2 C10 C9 -178.49(16) . . . . ?
Cu1 N2 C10 C14 1.4(3) . . . . ?
P1 C21 C22 C23 -178.0(2) . . . . ?
P1 C21 C26 C25 177.8(2) . . . . ?
P1 C27 C28 C29 -178.45(19) . . . . ?
P1 C27 C32 C31 179.1(2) . . . . ?
P2 C34 C35 C36 178.98(19) . . . . ?
P2 C34 C39 C38 -177.82(19) . . . . ?
P2 C40 C41 C42 -176.90(18) . . . . ?
P2 C40 C45 C44 177.3(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C5 C6 N2 -1.3(3) . . . . ?
N1 C5 C6 C7 179.63(19) . . . . ?
N2 C6 C7 C8 -1.9(3) . . . . ?
N2 C6 C7 C12 179.4(2) . . . . ?
N3 C15 C16 C19 -179.9(2) . . . . ?
N4 C15 C16 C19 0.7(4) . . . . ?
N4 C17 C18 C19 1.5(6) . . . . ?
C1 N1 C5 C4 -1.7(3) . . . . ?
C1 N1 C5 C6 178.61(19) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C11 179.9(2) . . . . ?
C3 C4 C5 N1 0.8(3) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
C3 C4 C11 C12 -179.9(2) . . . . ?
C4 C5 C6 N2 179.01(19) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C11 C12 C7 -0.9(4) . . . . ?
C5 N1 C1 C2 1.1(3) . . . . ?
C5 N1 C1 C13 -179.3(2) . . . . ?
C5 C4 C11 C12 -0.8(3) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C5 C6 C7 C12 -1.6(3) . . . . ?
C6 N2 C10 C9 0.4(3) . . . . ?
C6 N2 C10 C14 -179.7(2) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C12 C11 2.2(4) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C7 C12 C11 -176.5(2) . . . . ?
C8 C9 C10 N2 -2.1(4) . . . . ?
C8 C9 C10 C14 178.0(2) . . . . ?
C10 N2 C6 C5 -177.38(19) . . . . ?
C10 N2 C6 C7 1.7(3) . . . . ?
C11 C4 C5 N1 -178.4(2) . . . . ?
C11 C4 C5 C6 1.3(3) . . . . ?
C12 C7 C8 C9 178.8(2) . . . . ?
C13 C1 C2 C3 -179.3(2) . . . . ?
C15 N3 C20 P1 78.4(2) . . . . ?
C15 N3 C33 P2 -84.7(2) . . . . ?
C15 N4 C17 C18 -0.6(5) . . . . ?
C15 C16 C19 C18 0.3(4) . . . . ?
C17 N4 C15 N3 -180.0(3) . . . . ?
C17 N4 C15 C16 -0.5(4) . . . . ?
C17 C18 C19 C16 -1.4(5) . . . . ?
C20 P1 C21 C22 -42.4(3) . . . . ?
C20 P1 C21 C26 140.0(2) . . . . ?
C20 P1 C27 C28 3.5(2) . . . . ?
C20 P1 C27 C32 -174.67(18) . . . . ?
C20 N3 C15 N4 -173.0(2) . . . . ?
C20 N3 C15 C16 7.5(3) . . . . ?
C20 N3 C33 P2 82.9(2) . . . . ?
C21 P1 C20 N3 -96.25(17) . . . . ?
C21 P1 C27 C28 -106.7(2) . . . . ?
C21 P1 C27 C32 75.2(2) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C27 P1 C20 N3 158.85(16) . . . . ?
C27 P1 C21 C22 66.5(2) . . . . ?
C27 P1 C21 C26 -111.1(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C27 C32 C31 0.8(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C27 -0.6(4) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C33 P2 C34 C35 55.7(2) . . . . ?
C33 P2 C34 C39 -126.5(2) . . . . ?
C33 P2 C40 C41 -153.71(18) . . . . ?
C33 P2 C40 C45 30.3(2) . . . . ?
C33 N3 C15 N4 -5.9(3) . . . . ?
C33 N3 C15 C16 174.6(2) . . . . ?
C33 N3 C20 P1 -89.2(2) . . . . ?
C34 P2 C33 N3 -154.82(17) . . . . ?
C34 P2 C40 C41 101.07(19) . . . . ?
C34 P2 C40 C45 -74.9(2) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C34 C39 C38 0.0(3) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C34 -1.2(4) . . . . ?
C39 C34 C35 C36 1.1(3) . . . . ?
C40 P2 C33 N3 99.39(18) . . . . ?
C40 P2 C34 C35 166.21(18) . . . . ?
C40 P2 C34 C39 -16.0(2) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C40 C45 C44 1.3(4) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C40 -0.7(4) . . . . ?
C45 C40 C41 C42 -0.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.536
_oxdiff_exptl_absorpt_empirical_full_min 0.451
