# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 1871539'
_audit_update_record             
;
2019-01-06 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H42 Cu N4 O P2, F6 P'
_chemical_formula_sum            'C59 H42 Cl0 Cu F6 N4 O P3'
_chemical_formula_weight         1093.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   42.967(2)
_cell_length_b                   11.6599(6)
_cell_length_c                   24.2264(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.906(2)
_cell_angle_gamma                90
_cell_volume                     10823.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46417
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.725
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                8260
_reflns_number_total             12558
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12558
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.023
_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)+(0.0797P)²+19.3759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O1, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C69(H69)
;
_atom_sites_solution_hydrogens   mixed
_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 0.35381(2) 0.03076(3) 0.91850(2) 0.04281(13) Uani 1 1 d . . . . .
P1 P 0.41141(2) 0.02807(7) 0.95896(4) 0.0469(2) Uani 1 1 d . . . . .
P2 P 0.32872(2) -0.04687(7) 0.82112(4) 0.0433(2) Uani 1 1 d . . . . .
P3 P 0.35212(2) 0.58234(8) 0.05306(5) 0.0553(2) Uani 1 1 d . . . . .
F1 F 0.31409(7) 0.6259(3) 0.0187(3) 0.198(3) Uani 1 1 d . . . . .
F2 F 0.36389(9) 0.70535(19) 0.08077(17) 0.1080(11) Uani 1 1 d . . . . .
F3 F 0.35983(8) 0.6163(2) -0.00182(13) 0.0980(9) Uani 1 1 d . . . . .
F4 F 0.39033(6) 0.5366(2) 0.09118(14) 0.0882(8) Uani 1 1 d . . . . .
F5 F 0.33988(8) 0.4576(2) 0.02643(11) 0.0894(8) Uani 1 1 d . . . . .
F6 F 0.34472(10) 0.5455(2) 0.10993(17) 0.1141(12) Uani 1 1 d . . . . .
O1 O 0.38693(6) 0.11038(19) 0.83114(12) 0.0544(5) Uani 1 1 d . U . . .
N1 N 0.33101(6) 0.1890(2) 0.91104(11) 0.0383(5) Uani 1 1 d . . . . .
N2 N 0.31757(6) -0.0122(2) 0.94924(12) 0.0401(6) Uani 1 1 d . . . . .
N3 N 0.22228(6) 0.3381(2) 0.90548(12) 0.0428(6) Uani 1 1 d . . . . .
N4 N 0.20838(6) 0.1667(2) 0.92860(13) 0.0422(6) Uani 1 1 d . . . . .
H4 H 0.1989(9) 0.116(3) 0.9349(16) 0.045(10) Uiso 1 1 d . . . . .
C1 C 0.33863(7) 0.2889(3) 0.89324(14) 0.0426(7) Uani 1 1 d . . . . .
H1 H 0.3586 0.2927 0.8860 0.051 Uiso 1 1 calc R . . . .
C2 C 0.31899(8) 0.3870(3) 0.88485(15) 0.0461(7) Uani 1 1 d . . . . .
H2 H 0.3257 0.4567 0.8729 0.055 Uiso 1 1 calc R . . . .
C3 C 0.28969(8) 0.3830(3) 0.89389(15) 0.0446(7) Uani 1 1 d . . . . .
H3 H 0.2759 0.4498 0.8885 0.054 Uiso 1 1 calc R . . . .
C4 C 0.28040(7) 0.2797(3) 0.91111(13) 0.0381(6) Uani 1 1 d . . . . .
C5 C 0.24893(7) 0.2614(2) 0.91731(14) 0.0377(6) Uani 1 1 d . . . . .
C6 C 0.24109(7) 0.1548(3) 0.93219(14) 0.0390(6) Uani 1 1 d . . . . .
C7 C 0.26334(7) 0.0573(3) 0.94528(14) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.25692(8) -0.0513(3) 0.96202(17) 0.0481(8) Uani 1 1 d . . . . .
H8 H 0.2364 -0.0652 0.9666 0.058 Uiso 1 1 calc R . . . .
C9 C 0.28040(8) -0.1375(3) 0.97179(17) 0.0526(8) Uani 1 1 d . . . . .
H9 H 0.2763 -0.2122 0.9828 0.063 Uiso 1 1 calc R . . . .
C10 C 0.31071(8) -0.1143(3) 0.96539(16) 0.0481(8) Uani 1 1 d . . . . .
H10 H 0.3270 -0.1745 0.9730 0.058 Uiso 1 1 calc R . . . .
C11 C 0.29437(7) 0.0738(2) 0.93943(13) 0.0363(6) Uani 1 1 d . . . . .
C12 C 0.30224(7) 0.1844(2) 0.92071(13) 0.0355(6) Uani 1 1 d . . . . .
C13 C 0.19833(7) 0.2767(3) 0.91256(14) 0.0405(7) Uani 1 1 d . . . . .
C14 C 0.16324(8) 0.3199(3) 0.89830(15) 0.0451(7) Uani 1 1 d . . . . .
C15 C 0.15799(8) 0.4385(3) 0.89960(16) 0.0493(8) Uani 1 1 d . . . . .
H15 H 0.1773 0.4892 0.9124 0.059 Uiso 1 1 calc R . . . .
C16 C 0.12544(9) 0.4816(3) 0.88266(17) 0.0545(9) Uani 1 1 d . . . . .
H16 H 0.1224 0.5620 0.8847 0.065 Uiso 1 1 calc R . . . .
C17 C 0.09598(8) 0.4078(3) 0.86196(16) 0.0539(9) Uani 1 1 d . . . . .
C18 C 0.06147(9) 0.4491(4) 0.84188(19) 0.0650(10) Uani 1 1 d . . . . .
H18 H 0.0574 0.5293 0.8413 0.078 Uiso 1 1 calc R . . . .
C19 C 0.03433(10) 0.3754(5) 0.8235(2) 0.0739(12) Uani 1 1 d . . . . .
H19 H 0.0114 0.4044 0.8108 0.089 Uiso 1 1 calc R . . . .
C20 C 0.03950(9) 0.2571(4) 0.82288(19) 0.0711(11) Uani 1 1 d . . . . .
H20 H 0.0201 0.2065 0.8097 0.085 Uiso 1 1 calc R . . . .
C21 C 0.07209(9) 0.2139(4) 0.84108(18) 0.0643(10) Uani 1 1 d . . . . .
H21 H 0.0753 0.1334 0.8403 0.077 Uiso 1 1 calc R . . . .
C22 C 0.10128(8) 0.2882(3) 0.86112(16) 0.0540(9) Uani 1 1 d . . . . .
C23 C 0.13543(8) 0.2459(3) 0.87989(16) 0.0495(8) Uani 1 1 d . . . . .
H23 H 0.1392 0.1656 0.8798 0.059 Uiso 1 1 calc R . . . .
C24 C 0.43130(8) 0.1703(3) 0.97744(17) 0.0505(8) Uani 1 1 d . . . . .
C25 C 0.41971(8) 0.2471(3) 1.00805(16) 0.0512(8) Uani 1 1 d . . . . .
H25 H 0.4028 0.2233 1.0207 0.061 Uiso 1 1 calc R . . . .
C26 C 0.43255(11) 0.3574(3) 1.0203(2) 0.0655(10) Uani 1 1 d . . . . .
H26 H 0.4243 0.4093 1.0409 0.079 Uiso 1 1 calc R . . . .
C27 C 0.45750(13) 0.3924(4) 1.0025(3) 0.0846(14) Uani 1 1 d . . . . .
H27 H 0.4662 0.4687 1.0103 0.102 Uiso 1 1 calc R . . . .
C28 C 0.46966(14) 0.3153(4) 0.9732(3) 0.1009(18) Uani 1 1 d . . . . .
H28 H 0.4870 0.3388 0.9614 0.121 Uiso 1 1 calc R . . . .
C29 C 0.45696(11) 0.2053(4) 0.9611(2) 0.0794(13) Uani 1 1 d . . . . .
H29 H 0.4657 0.1529 0.9415 0.095 Uiso 1 1 calc R . . . .
C30 C 0.43763(8) -0.0597(3) 1.02598(18) 0.0527(8) Uani 1 1 d . . . . .
C31 C 0.47284(8) -0.0376(3) 1.06534(19) 0.0572(9) Uani 1 1 d . . . . .
H31 H 0.4835 0.0292 1.0591 0.069 Uiso 1 1 calc R . . . .
C32 C 0.49209(9) -0.1111(4) 1.1128(2) 0.0682(11) Uani 1 1 d . . . . .
H32 H 0.5158 -0.0941 1.1398 0.082 Uiso 1 1 calc R . . . .
C33 C 0.47700(10) -0.2103(4) 1.1217(2) 0.0798(13) Uani 1 1 d . . . . .
H33 H 0.4906 -0.2626 1.1535 0.096 Uiso 1 1 calc R . . . .
C34 C 0.44211(10) -0.2325(4) 1.0839(2) 0.0768(13) Uani 1 1 d . . . . .
H34 H 0.4316 -0.2994 1.0905 0.092 Uiso 1 1 calc R . . . .
C35 C 0.42255(9) -0.1579(3) 1.0367(2) 0.0603(10) Uani 1 1 d . . . . .
H35 H 0.3985 -0.1735 1.0112 0.072 Uiso 1 1 calc R . . . .
C36 C 0.42424(8) -0.0285(3) 0.90137(19) 0.0528(9) Uani 1 1 d . . . . .
C37 C 0.44670(9) -0.1224(3) 0.9137(2) 0.0606(10) Uani 1 1 d . . . . .
H37 H 0.4580 -0.1536 0.9542 0.073 Uiso 1 1 calc R . . . .
C38 C 0.45241(10) -0.1702(4) 0.8658(2) 0.0680(11) Uani 1 1 d . . . . .
H38 H 0.4676 -0.2340 0.8742 0.082 Uiso 1 1 calc R . . . .
C39 C 0.43619(10) -0.1256(4) 0.8073(2) 0.0699(11) Uani 1 1 d . . . . .
H39 H 0.4402 -0.1588 0.7753 0.084 Uiso 1 1 calc R . . . .
C41 C 0.40852(9) 0.0153(3) 0.84198(19) 0.0541(9) Uani 1 1 d . . . . .
C42 C 0.35775(10) 0.1145(3) 0.77300(18) 0.0547(7) Uani 1 1 d . U . . .
C43 C 0.35711(13) 0.1953(3) 0.7299(2) 0.0693(12) Uani 1 1 d . . . . .
H43 H 0.3760 0.2470 0.7401 0.083 Uiso 1 1 calc R . . . .
C44 C 0.32843(14) 0.1988(4) 0.6720(2) 0.0729(12) Uani 1 1 d . . . . .
H44 H 0.3274 0.2545 0.6427 0.088 Uiso 1 1 calc R . . . .
C45 C 0.30178(12) 0.1234(3) 0.6570(2) 0.0668(10) Uani 1 1 d . . . . .
H45 H 0.2828 0.1240 0.6165 0.080 Uiso 1 1 calc R . . . .
C46 C 0.30207(11) 0.0455(3) 0.70033(17) 0.0559(9) Uani 1 1 d . . . . .
H46 H 0.2830 -0.0056 0.6896 0.067 Uiso 1 1 calc R . . . .
C47 C 0.32981(10) 0.0409(3) 0.75914(17) 0.0498(8) Uani 1 1 d . . . . .
C48 C 0.28188(9) -0.0624(3) 0.79535(16) 0.0469(7) Uani 1 1 d . . . . .
C49 C 0.26255(9) 0.0377(3) 0.78809(16) 0.0490(8) Uani 1 1 d . . . . .
H49 H 0.2733 0.1102 0.7912 0.059 Uiso 1 1 calc R . . . .
C50 C 0.22778(9) 0.0325(3) 0.77628(17) 0.0545(8) Uani 1 1 d . . . . .
H50 H 0.2147 0.1010 0.7704 0.065 Uiso 1 1 calc R . . . .
C51 C 0.21254(10) -0.0723(3) 0.77324(19) 0.0611(9) Uani 1 1 d . . . . .
H51 H 0.1890 -0.0763 0.7667 0.073 Uiso 1 1 calc R . . . .
C52 C 0.23107(10) -0.1711(3) 0.7795(2) 0.0681(11) Uani 1 1 d . . . . .
H52 H 0.2201 -0.2434 0.7761 0.082 Uiso 1 1 calc R . . . .
C53 C 0.26580(9) -0.1665(3) 0.79088(18) 0.0575(9) Uani 1 1 d . . . . .
H53 H 0.2785 -0.2356 0.7956 0.069 Uiso 1 1 calc R . . . .
C54 C 0.34409(8) -0.1888(3) 0.81331(16) 0.0463(7) Uani 1 1 d . . . . .
C55 C 0.34338(9) -0.2291(3) 0.75899(18) 0.0564(9) Uani 1 1 d . . . . .
H55 H 0.3341 -0.1826 0.7229 0.068 Uiso 1 1 calc R . . . .
C56 C 0.35626(11) -0.3378(3) 0.7575(2) 0.0680(11) Uani 1 1 d . . . . .
H56 H 0.3557 -0.3652 0.7201 0.082 Uiso 1 1 calc R . . . .
C57 C 0.36976(10) -0.4063(3) 0.8092(2) 0.0655(11) Uani 1 1 d . . . . .
H57 H 0.3785 -0.4804 0.8077 0.079 Uiso 1 1 calc R . . . .
C58 C 0.37046(10) -0.3664(3) 0.8634(2) 0.0622(10) Uani 1 1 d . . . . .
H58 H 0.3796 -0.4133 0.8994 0.075 Uiso 1 1 calc R . . . .
C59 C 0.35780(9) -0.2582(3) 0.86529(18) 0.0552(8) Uani 1 1 d . . . . .
H59 H 0.3585 -0.2310 0.9028 0.066 Uiso 1 1 calc R . . . .
C69 C 0.41413(10) -0.0331(3) 0.7943(2) 0.0616(10) Uani 1 1 d . . . . .
H69 H 0.4028 -0.0025 0.7536 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2115(9) . ?
Cu1 P2 2.2902(10) . ?
Cu1 N1 2.059(2) . ?
Cu1 N2 2.069(2) . ?
P1 C24 1.826(3) . ?
P1 C30 1.815(4) . ?
P1 C36 1.839(3) . ?
P2 C47 1.835(3) . ?
P2 C48 1.827(3) . ?
P2 C54 1.824(3) . ?
P3 F1 1.546(3) . ?
P3 F2 1.567(3) . ?
P3 F3 1.560(3) . ?
P3 F4 1.568(3) . ?
P3 F5 1.581(2) . ?
P3 F6 1.606(3) . ?
O1 C41 1.392(4) . ?
O1 C42 1.400(5) . ?
N1 C1 1.332(4) . ?
N1 C12 1.360(3) . ?
N2 C10 1.328(4) . ?
N2 C11 1.357(4) . ?
N3 C5 1.377(4) . ?
N3 C13 1.327(3) . ?
N4 C6 1.375(3) . ?
N4 C13 1.353(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.443(3) . ?
C4 C12 1.405(4) . ?
C5 C6 1.378(4) . ?
C6 C7 1.426(4) . ?
C7 C8 1.394(4) . ?
C7 C11 1.417(3) . ?
C8 C9 1.367(4) . ?
C9 C10 1.406(4) . ?
C11 C12 1.456(4) . ?
C13 C14 1.474(4) . ?
C14 C15 1.404(5) . ?
C14 C23 1.374(4) . ?
C15 C16 1.363(4) . ?
C16 C17 1.422(5) . ?
C17 C18 1.419(4) . ?
C17 C22 1.414(5) . ?
C18 C19 1.352(6) . ?
C19 C20 1.399(6) . ?
C20 C21 1.360(5) . ?
C21 C22 1.417(5) . ?
C22 C23 1.414(4) . ?
C24 C25 1.390(5) . ?
C24 C29 1.391(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.386(6) . ?
C27 C28 1.386(7) . ?
C28 C29 1.373(6) . ?
C30 C31 1.400(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.372(6) . ?
C32 C33 1.389(6) . ?
C33 C34 1.382(6) . ?
C34 C35 1.379(6) . ?
C36 C37 1.399(5) . ?
C36 C41 1.381(6) . ?
C37 C38 1.404(5) . ?
C38 C39 1.369(6) . ?
C39 C69 1.374(6) . ?
C41 C69 1.400(5) . ?
C42 C43 1.398(5) . ?
C42 C47 1.387(5) . ?
C43 C44 1.386(6) . ?
C44 C45 1.356(6) . ?
C45 C46 1.385(5) . ?
C46 C47 1.384(5) . ?
C48 C49 1.397(5) . ?
C48 C53 1.377(5) . ?
C49 C50 1.390(5) . ?
C50 C51 1.373(5) . ?
C51 C52 1.370(5) . ?
C52 C53 1.391(5) . ?
C54 C55 1.385(5) . ?
C54 C59 1.384(5) . ?
C55 C56 1.390(5) . ?
C56 C57 1.373(6) . ?
C57 C58 1.381(6) . ?
C58 C59 1.383(5) . ?

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 111.21(3) . . ?
N1 Cu1 P1 116.37(7) . . ?
N1 Cu1 P2 106.29(7) . . ?
N1 Cu1 N2 80.95(9) . . ?
N2 Cu1 P1 135.28(8) . . ?
N2 Cu1 P2 101.25(8) . . ?
C24 P1 Cu1 113.67(11) . . ?
C24 P1 C36 104.12(14) . . ?
C30 P1 Cu1 121.43(10) . . ?
C30 P1 C24 105.09(17) . . ?
C30 P1 C36 101.47(16) . . ?
C36 P1 Cu1 109.17(12) . . ?
C47 P2 Cu1 116.61(12) . . ?
C48 P2 Cu1 108.87(10) . . ?
C48 P2 C47 101.99(16) . . ?
C54 P2 Cu1 116.23(12) . . ?
C54 P2 C47 106.09(14) . . ?
C54 P2 C48 105.62(15) . . ?
F1 P3 F2 89.3(2) . . ?
F1 P3 F3 92.2(2) . . ?
F1 P3 F4 176.8(2) . . ?
F1 P3 F5 90.4(2) . . ?
F1 P3 F6 88.8(2) . . ?
F2 P3 F4 90.56(17) . . ?
F2 P3 F5 178.47(16) . . ?
F2 P3 F6 91.61(15) . . ?
F3 P3 F2 88.92(15) . . ?
F3 P3 F4 91.07(17) . . ?
F3 P3 F5 92.60(15) . . ?
F3 P3 F6 178.92(18) . . ?
F4 P3 F5 89.65(16) . . ?
F4 P3 F6 87.98(19) . . ?
F5 P3 F6 86.88(14) . . ?
C41 O1 C42 115.7(3) . . ?
C1 N1 Cu1 129.38(18) . . ?
C1 N1 C12 117.8(2) . . ?
C12 N1 Cu1 112.50(18) . . ?
C10 N2 Cu1 128.82(19) . . ?
C10 N2 C11 118.1(2) . . ?
C11 N2 Cu1 111.77(17) . . ?
C13 N3 C5 104.1(2) . . ?
C13 N4 C6 107.3(2) . . ?
N1 C1 C2 123.2(2) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C4 119.1(3) . . ?
C3 C4 C5 124.7(3) . . ?
C3 C4 C12 118.3(2) . . ?
C12 C4 C5 116.9(2) . . ?
N3 C5 C4 127.8(3) . . ?
N3 C5 C6 111.2(2) . . ?
C6 C5 C4 120.8(3) . . ?
N4 C6 C5 104.9(2) . . ?
N4 C6 C7 131.1(3) . . ?
C5 C6 C7 124.0(2) . . ?
C8 C7 C6 126.0(2) . . ?
C8 C7 C11 118.2(3) . . ?
C11 C7 C6 115.8(3) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 119.2(3) . . ?
N2 C10 C9 123.1(3) . . ?
N2 C11 C7 122.1(3) . . ?
N2 C11 C12 117.0(2) . . ?
C7 C11 C12 120.9(3) . . ?
N1 C12 C4 122.1(2) . . ?
N1 C12 C11 116.5(2) . . ?
C4 C12 C11 121.4(2) . . ?
N3 C13 N4 112.5(2) . . ?
N3 C13 C14 123.8(3) . . ?
N4 C13 C14 123.4(3) . . ?
C15 C14 C13 119.2(3) . . ?
C23 C14 C13 120.6(3) . . ?
C23 C14 C15 120.0(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 120.7(3) . . ?
C18 C17 C16 122.7(4) . . ?
C22 C17 C16 118.6(3) . . ?
C22 C17 C18 118.7(4) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 120.9(3) . . ?
C21 C20 C19 120.4(4) . . ?
C20 C21 C22 120.4(4) . . ?
C17 C22 C21 119.0(3) . . ?
C23 C22 C17 119.3(3) . . ?
C23 C22 C21 121.7(4) . . ?
C14 C23 C22 120.6(3) . . ?
C25 C24 P1 118.3(2) . . ?
C29 C24 P1 122.7(3) . . ?
C29 C24 C25 119.0(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C27 120.0(4) . . ?
C28 C27 C26 119.4(4) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C24 120.2(4) . . ?
C31 C30 P1 123.2(3) . . ?
C35 C30 P1 118.4(3) . . ?
C35 C30 C31 118.3(3) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 119.8(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C30 120.8(3) . . ?
C37 C36 P1 122.3(3) . . ?
C41 C36 P1 119.0(2) . . ?
C41 C36 C37 118.4(3) . . ?
C36 C37 C38 119.8(4) . . ?
C39 C38 C37 120.5(4) . . ?
C38 C39 C69 120.6(4) . . ?
O1 C41 C69 120.9(4) . . ?
C36 C41 O1 117.4(3) . . ?
C36 C41 C69 121.6(3) . . ?
C43 C42 O1 118.7(3) . . ?
C47 C42 O1 120.4(3) . . ?
C47 C42 C43 120.9(4) . . ?
C44 C43 C42 118.9(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 120.3(4) . . ?
C47 C46 C45 120.9(4) . . ?
C42 C47 P2 119.1(3) . . ?
C46 C47 P2 122.3(3) . . ?
C46 C47 C42 118.2(3) . . ?
C49 C48 P2 117.4(3) . . ?
C53 C48 P2 123.4(3) . . ?
C53 C48 C49 118.6(3) . . ?
C50 C49 C48 120.8(3) . . ?
C51 C50 C49 119.4(3) . . ?
C52 C51 C50 120.3(3) . . ?
C51 C52 C53 120.5(4) . . ?
C48 C53 C52 120.3(3) . . ?
C55 C54 P2 123.6(3) . . ?
C59 C54 P2 117.4(3) . . ?
C59 C54 C55 118.9(3) . . ?
C54 C55 C56 119.8(4) . . ?
C57 C56 C55 121.0(4) . . ?
C56 C57 C58 119.4(3) . . ?
C57 C58 C59 119.9(4) . . ?
C58 C59 C54 121.0(4) . . ?
C39 C69 C41 119.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1871541'
_audit_update_record             
;
2019-01-06 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H45 Cu N4 P2, C H4 O, H2 O'
_chemical_formula_sum            'C68 H51 Cl0 Cu N4 O2 P2'
_chemical_formula_weight         1081.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.303(4)
_cell_length_b                   13.704(4)
_cell_length_c                   21.312(7)
_cell_angle_alpha                105.655(4)
_cell_angle_beta                 100.773(4)
_cell_angle_gamma                101.648(4)
_cell_volume                     3009.6(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.681
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                10210
_reflns_number_total             13256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.058
_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     695
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O01(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
2.c Tetrahedral OH refined with riding coordinates:
 O02(H02)
2.d Idealised Me refined as rotating group:
 C02(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.22765(2) 0.22118(2) 0.78654(2) 0.02051(7) Uani 1 1 d . . . . .
P1 P 0.09214(5) 0.18655(4) 0.84851(3) 0.01974(11) Uani 1 1 d . . . . .
P2 P 0.37838(5) 0.15379(4) 0.82742(2) 0.01909(11) Uani 1 1 d . . . . .
N1 N 0.18524(15) 0.17114(12) 0.68293(8) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.25875(15) 0.36493(12) 0.77244(8) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.14302(17) 0.33564(14) 0.50350(8) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.19240(17) 0.50106(13) 0.58044(8) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.1589(2) 0.07416(16) 0.63943(10) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.1553 0.0168 0.6567 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1364(2) 0.05346(16) 0.56996(11) 0.0307(5) Uani 1 1 d . . . . .
H2 H 0.1197 -0.0165 0.5409 0.037 Uiso 1 1 calc R . . . .
C3 C 0.1385(2) 0.13468(16) 0.54387(10) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.1211 0.1213 0.4965 0.035 Uiso 1 1 calc R . . . .
C4 C 0.16645(19) 0.23781(16) 0.58781(10) 0.0238(4) Uani 1 1 d . . . . .
C5 C 0.16883(19) 0.32898(16) 0.56717(10) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.19862(19) 0.42934(15) 0.61366(10) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.22896(19) 0.44663(15) 0.68477(9) 0.0214(4) Uani 1 1 d . . . . .
C8 C 0.2616(2) 0.54528(15) 0.73437(10) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.2620 0.6069 0.7220 0.032 Uiso 1 1 calc R . . . .
C9 C 0.2932(2) 0.55178(16) 0.80108(10) 0.0272(5) Uani 1 1 d . . . . .
H9 H 0.3149 0.6179 0.8354 0.033 Uiso 1 1 calc R . . . .
C10 C 0.29290(19) 0.46052(15) 0.81772(10) 0.0242(4) Uani 1 1 d . . . . .
H10 H 0.3185 0.4667 0.8640 0.029 Uiso 1 1 calc R . . . .
C11 C 0.22693(18) 0.35731(15) 0.70601(9) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.19171(18) 0.25277(15) 0.65747(10) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.1577(2) 0.43975(17) 0.51460(10) 0.0279(5) Uani 1 1 d . . . . .
C14 C 0.1404(2) 0.48480(18) 0.45943(10) 0.0325(5) Uani 1 1 d . . . . .
C15 C 0.1202(3) 0.4198(2) 0.39209(12) 0.0556(8) Uani 1 1 d . . . . .
H15 H 0.1167 0.3474 0.3830 0.067 Uiso 1 1 calc R . . . .
C16 C 0.1058(3) 0.4607(3) 0.34027(13) 0.0713(10) Uani 1 1 d . . . . .
H16 H 0.0926 0.4160 0.2955 0.086 Uiso 1 1 calc R . . . .
C17 C 0.1101(3) 0.5685(2) 0.35179(13) 0.0518(7) Uani 1 1 d . . . . .
C18 C 0.0959(3) 0.6145(3) 0.29969(15) 0.0678(10) Uani 1 1 d . . . . .
H18 H 0.0813 0.5718 0.2543 0.081 Uiso 1 1 calc R . . . .
C19 C 0.1027(3) 0.7178(3) 0.31349(16) 0.0651(10) Uani 1 1 d . . . . .
H19 H 0.0935 0.7470 0.2778 0.078 Uiso 1 1 calc R . . . .
C20 C 0.1232(3) 0.7821(3) 0.37954(16) 0.0564(8) Uani 1 1 d . . . . .
H20 H 0.1270 0.8546 0.3886 0.068 Uiso 1 1 calc R . . . .
C21 C 0.1377(3) 0.7411(2) 0.43162(14) 0.0478(7) Uani 1 1 d . . . . .
H21 H 0.1525 0.7856 0.4766 0.057 Uiso 1 1 calc R . . . .
C22 C 0.1307(2) 0.6336(2) 0.41888(12) 0.0376(6) Uani 1 1 d . . . . .
C23 C 0.1445(2) 0.58861(19) 0.47125(11) 0.0344(5) Uani 1 1 d . . . . .
H23 H 0.1569 0.6321 0.5163 0.041 Uiso 1 1 calc R . . . .
C24 C -0.00837(19) 0.27523(16) 0.86425(10) 0.0238(4) Uani 1 1 d . . . . .
C25 C -0.1353(2) 0.24164(18) 0.85757(12) 0.0334(5) Uani 1 1 d . . . . .
H25 H -0.1749 0.1687 0.8456 0.040 Uiso 1 1 calc R . . . .
C26 C -0.2050(2) 0.3143(2) 0.86838(13) 0.0433(6) Uani 1 1 d . . . . .
H26 H -0.2926 0.2905 0.8623 0.052 Uiso 1 1 calc R . . . .
C27 C -0.1493(2) 0.4194(2) 0.88759(13) 0.0415(6) Uani 1 1 d . . . . .
H27 H -0.1974 0.4685 0.8965 0.050 Uiso 1 1 calc R . . . .
C28 C -0.0239(2) 0.45414(18) 0.89401(14) 0.0411(6) Uani 1 1 d . . . . .
H28 H 0.0150 0.5273 0.9070 0.049 Uiso 1 1 calc R . . . .
C29 C 0.0460(2) 0.38253(17) 0.88161(12) 0.0346(5) Uani 1 1 d . . . . .
H29 H 0.1325 0.4070 0.8850 0.041 Uiso 1 1 calc R . . . .
C30 C -0.01446(18) 0.05502(15) 0.81956(10) 0.0236(4) Uani 1 1 d . . . . .
C31 C -0.0265(2) -0.00854(17) 0.75483(11) 0.0310(5) Uani 1 1 d . . . . .
H31 H 0.0184 0.0177 0.7267 0.037 Uiso 1 1 calc R . . . .
C32 C -0.1037(2) -0.11025(18) 0.73058(14) 0.0434(6) Uani 1 1 d . . . . .
H32 H -0.1111 -0.1535 0.6861 0.052 Uiso 1 1 calc R . . . .
C33 C -0.1694(2) -0.14844(18) 0.77100(15) 0.0478(7) Uani 1 1 d . . . . .
H33 H -0.2213 -0.2185 0.7547 0.057 Uiso 1 1 calc R . . . .
C34 C -0.1601(2) -0.08557(19) 0.83478(14) 0.0430(6) Uani 1 1 d . . . . .
H34 H -0.2071 -0.1114 0.8622 0.052 Uiso 1 1 calc R . . . .
C35 C -0.0822(2) 0.01548(18) 0.85918(12) 0.0337(5) Uani 1 1 d . . . . .
H35 H -0.0751 0.0583 0.9037 0.040 Uiso 1 1 calc R . . . .
C36 C 0.18391(17) 0.20308(14) 0.93410(9) 0.0186(4) Uani 1 1 d . . . . .
C37 C 0.19563(19) 0.29583(15) 0.98797(10) 0.0248(4) Uani 1 1 d . . . . .
H37 H 0.1491 0.3438 0.9801 0.030 Uiso 1 1 calc R . . . .
C38 C 0.27167(19) 0.31730(15) 1.05028(10) 0.0264(4) Uani 1 1 d . . . . .
H38 H 0.2782 0.3804 1.0847 0.032 Uiso 1 1 calc R . . . .
C39 C 0.34065(18) 0.24811(15) 1.06471(10) 0.0218(4) Uani 1 1 d . . . . .
C40 C 0.4185(2) 0.26890(16) 1.12965(10) 0.0279(5) Uani 1 1 d . . . . .
H40 H 0.4238 0.3308 1.1647 0.034 Uiso 1 1 calc R . . . .
C41 C 0.4857(2) 0.20171(16) 1.14263(10) 0.0270(5) Uani 1 1 d . . . . .
H41 H 0.5377 0.2168 1.1865 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4782(2) 0.11005(16) 1.09123(10) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.5270 0.0641 1.1002 0.031 Uiso 1 1 calc R . . . .
C43 C 0.40133(19) 0.08607(15) 1.02819(10) 0.0231(4) Uani 1 1 d . . . . .
H43 H 0.3952 0.0223 0.9945 0.028 Uiso 1 1 calc R . . . .
C44 C 0.33094(18) 0.15443(14) 1.01239(9) 0.0195(4) Uani 1 1 d . . . . .
C45 C 0.25195(18) 0.13344(14) 0.94639(9) 0.0182(4) Uani 1 1 d . . . . .
C46 C 0.24276(17) 0.03354(14) 0.89249(9) 0.0180(4) Uani 1 1 d . . . . .
C47 C 0.29755(17) 0.03273(14) 0.83914(9) 0.0185(4) Uani 1 1 d . . . . .
C48 C 0.27367(18) -0.06342(15) 0.78608(9) 0.0222(4) Uani 1 1 d . . . . .
H48 H 0.3077 -0.0633 0.7486 0.027 Uiso 1 1 calc R . . . .
C49 C 0.20337(19) -0.15553(15) 0.78767(10) 0.0238(4) Uani 1 1 d . . . . .
H49 H 0.1889 -0.2184 0.7514 0.029 Uiso 1 1 calc R . . . .
C50 C 0.15190(19) -0.15838(15) 0.84280(10) 0.0229(4) Uani 1 1 d . . . . .
C51 C 0.0772(2) -0.25343(15) 0.84474(11) 0.0273(5) Uani 1 1 d . . . . .
H51 H 0.0659 -0.3173 0.8099 0.033 Uiso 1 1 calc R . . . .
C52 C 0.0214(2) -0.25413(16) 0.89629(11) 0.0298(5) Uani 1 1 d . . . . .
H52 H -0.0299 -0.3180 0.8967 0.036 Uiso 1 1 calc R . . . .
C53 C 0.0398(2) -0.16049(16) 0.94853(11) 0.0282(5) Uani 1 1 d . . . . .
H53 H 0.0010 -0.1615 0.9843 0.034 Uiso 1 1 calc R . . . .
C54 C 0.11257(19) -0.06802(16) 0.94868(10) 0.0245(4) Uani 1 1 d . . . . .
H54 H 0.1247 -0.0057 0.9850 0.029 Uiso 1 1 calc R . . . .
C55 C 0.17053(18) -0.06325(14) 0.89562(9) 0.0198(4) Uani 1 1 d . . . . .
C56 C 0.47840(18) 0.11445(16) 0.77237(10) 0.0225(4) Uani 1 1 d . . . . .
C57 C 0.4912(2) 0.16663(18) 0.72587(11) 0.0323(5) Uani 1 1 d . . . . .
H57 H 0.4450 0.2163 0.7218 0.039 Uiso 1 1 calc R . . . .
C58 C 0.5719(3) 0.1465(2) 0.68493(13) 0.0481(7) Uani 1 1 d . . . . .
H58 H 0.5815 0.1834 0.6536 0.058 Uiso 1 1 calc R . . . .
C59 C 0.6377(2) 0.0734(2) 0.68959(13) 0.0444(6) Uani 1 1 d . . . . .
H59 H 0.6918 0.0593 0.6611 0.053 Uiso 1 1 calc R . . . .
C60 C 0.6250(2) 0.02076(19) 0.73549(12) 0.0354(5) Uani 1 1 d . . . . .
H60 H 0.6698 -0.0302 0.7385 0.042 Uiso 1 1 calc R . . . .
C61 C 0.54698(19) 0.04187(17) 0.77732(11) 0.0280(5) Uani 1 1 d . . . . .
H61 H 0.5401 0.0065 0.8097 0.034 Uiso 1 1 calc R . . . .
C62 C 0.49433(18) 0.23022(15) 0.90705(9) 0.0204(4) Uani 1 1 d . . . . .
C63 C 0.51029(19) 0.33812(16) 0.92974(10) 0.0268(4) Uani 1 1 d . . . . .
H63 H 0.4559 0.3689 0.9066 0.032 Uiso 1 1 calc R . . . .
C64 C 0.6054(2) 0.40139(17) 0.98609(11) 0.0328(5) Uani 1 1 d . . . . .
H64 H 0.6169 0.4754 1.0009 0.039 Uiso 1 1 calc R . . . .
C65 C 0.6829(2) 0.35676(18) 1.02052(11) 0.0318(5) Uani 1 1 d . . . . .
H65 H 0.7478 0.4001 1.0591 0.038 Uiso 1 1 calc R . . . .
C66 C 0.6665(2) 0.24944(18) 0.99911(11) 0.0328(5) Uani 1 1 d . . . . .
H66 H 0.7194 0.2187 1.0232 0.039 Uiso 1 1 calc R . . . .
C67 C 0.5726(2) 0.18655(16) 0.94234(11) 0.0288(5) Uani 1 1 d . . . . .
H67 H 0.5620 0.1127 0.9275 0.035 Uiso 1 1 calc R . . . .
O02 O 0.23684(17) 0.71146(12) 0.64338(8) 0.0386(4) Uani 1 1 d . . . . .
H02 H 0.2141 0.6481 0.6191 0.058 Uiso 1 1 calc R . . . .
O01 O 0.05943(18) 0.82278(12) 0.60077(8) 0.0488(5) Uani 1 1 d . . . . .
H01A H 0.1044 0.7886 0.6138 0.073 Uiso 1 1 d R . . . .
H01B H 0.0004 0.7790 0.5700 0.073 Uiso 1 1 d R . . . .
C02 C 0.3535(3) 0.7580(2) 0.63818(16) 0.0636(8) Uani 1 1 d . . . . .
H02A H 0.4178 0.7577 0.6759 0.076 Uiso 1 1 calc GR . . . .
H02B H 0.3582 0.8307 0.6393 0.076 Uiso 1 1 calc GR . . . .
H02C H 0.3673 0.7187 0.5956 0.076 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 2.2619(7) . ?
Cu1 P2 2.2425(7) . ?
Cu1 N1 2.0569(17) . ?
Cu1 N2 2.0432(17) . ?
P1 C24 1.833(2) . ?
P1 C30 1.824(2) . ?
P1 C36 1.852(2) . ?
P2 C47 1.829(2) . ?
P2 C56 1.829(2) . ?
P2 C62 1.830(2) . ?
N1 C1 1.337(2) . ?
N1 C12 1.364(2) . ?
N2 C10 1.331(2) . ?
N2 C11 1.364(2) . ?
N3 C5 1.365(2) . ?
N3 C13 1.352(3) . ?
N4 C6 1.363(2) . ?
N4 C13 1.362(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.429(3) . ?
C4 C12 1.408(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.431(3) . ?
C7 C8 1.401(3) . ?
C7 C11 1.413(3) . ?
C8 C9 1.373(3) . ?
C9 C10 1.389(3) . ?
C11 C12 1.448(3) . ?
C13 C14 1.468(3) . ?
C14 C15 1.418(3) . ?
C14 C23 1.366(3) . ?
C15 C16 1.365(4) . ?
C16 C17 1.420(4) . ?
C17 C18 1.417(4) . ?
C17 C22 1.413(4) . ?
C18 C19 1.349(5) . ?
C19 C20 1.392(5) . ?
C20 C21 1.371(3) . ?
C21 C22 1.407(4) . ?
C22 C23 1.413(3) . ?
C24 C25 1.383(3) . ?
C24 C29 1.390(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.363(4) . ?
C27 C28 1.369(3) . ?
C28 C29 1.381(3) . ?
C30 C31 1.383(3) . ?
C30 C35 1.383(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.382(3) . ?
C36 C37 1.428(3) . ?
C36 C45 1.388(3) . ?
C37 C38 1.360(3) . ?
C38 C39 1.403(3) . ?
C39 C40 1.415(3) . ?
C39 C44 1.424(3) . ?
C40 C41 1.358(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.370(3) . ?
C43 C44 1.413(3) . ?
C44 C45 1.438(3) . ?
C45 C46 1.501(2) . ?
C46 C47 1.391(3) . ?
C46 C55 1.436(3) . ?
C47 C48 1.423(3) . ?
C48 C49 1.362(3) . ?
C49 C50 1.411(3) . ?
C50 C51 1.417(3) . ?
C50 C55 1.421(3) . ?
C51 C52 1.367(3) . ?
C52 C53 1.401(3) . ?
C53 C54 1.363(3) . ?
C54 C55 1.418(3) . ?
C56 C57 1.382(3) . ?
C56 C61 1.392(3) . ?
C57 C58 1.392(3) . ?
C58 C59 1.376(4) . ?
C59 C60 1.375(3) . ?
C60 C61 1.383(3) . ?
C62 C63 1.388(3) . ?
C62 C67 1.384(3) . ?
C63 C64 1.388(3) . ?
C64 C65 1.378(3) . ?
C65 C66 1.379(3) . ?
C66 C67 1.386(3) . ?
O02 C02 1.383(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
P2 Cu1 P1 99.92(3) . . ?
N1 Cu1 P1 124.98(5) . . ?
N1 Cu1 P2 109.88(5) . . ?
N2 Cu1 P1 117.59(5) . . ?
N2 Cu1 P2 124.48(5) . . ?
N2 Cu1 N1 81.51(6) . . ?
C24 P1 Cu1 116.65(7) . . ?
C24 P1 C36 103.46(9) . . ?
C30 P1 Cu1 117.38(7) . . ?
C30 P1 C24 104.48(10) . . ?
C30 P1 C36 105.38(9) . . ?
C36 P1 Cu1 108.10(6) . . ?
C47 P2 Cu1 105.77(7) . . ?
C47 P2 C62 106.68(9) . . ?
C56 P2 Cu1 116.38(7) . . ?
C56 P2 C47 105.50(9) . . ?
C56 P2 C62 101.43(9) . . ?
C62 P2 Cu1 119.98(7) . . ?
C1 N1 Cu1 129.85(14) . . ?
C1 N1 C12 117.83(17) . . ?
C12 N1 Cu1 112.24(12) . . ?
C10 N2 Cu1 129.56(13) . . ?
C10 N2 C11 117.72(17) . . ?
C11 N2 Cu1 112.38(12) . . ?
C13 N3 C5 102.95(16) . . ?
C13 N4 C6 102.52(16) . . ?
N1 C1 C2 122.90(19) . . ?
C3 C2 C1 119.59(19) . . ?
C2 C3 C4 119.33(19) . . ?
C3 C4 C5 124.93(18) . . ?
C3 C4 C12 117.76(18) . . ?
C12 C4 C5 117.29(17) . . ?
N3 C5 C4 128.97(18) . . ?
N3 C5 C6 109.15(18) . . ?
C6 C5 C4 121.88(18) . . ?
N4 C6 C5 109.61(17) . . ?
N4 C6 C7 128.71(18) . . ?
C5 C6 C7 121.68(18) . . ?
C8 C7 C6 124.82(18) . . ?
C8 C7 C11 118.02(17) . . ?
C11 C7 C6 117.16(17) . . ?
C9 C8 C7 119.20(18) . . ?
C8 C9 C10 119.21(18) . . ?
N2 C10 C9 123.64(18) . . ?
N2 C11 C7 122.14(17) . . ?
N2 C11 C12 116.90(17) . . ?
C7 C11 C12 120.96(17) . . ?
N1 C12 C4 122.52(17) . . ?
N1 C12 C11 116.57(17) . . ?
C4 C12 C11 120.91(17) . . ?
N3 C13 N4 115.77(18) . . ?
N3 C13 C14 122.43(18) . . ?
N4 C13 C14 121.79(19) . . ?
C15 C14 C13 119.6(2) . . ?
C23 C14 C13 121.6(2) . . ?
C23 C14 C15 118.7(2) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 121.5(3) . . ?
C18 C17 C16 123.5(3) . . ?
C22 C17 C16 118.2(2) . . ?
C22 C17 C18 118.2(3) . . ?
C19 C18 C17 121.1(3) . . ?
C18 C19 C20 120.7(3) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C22 120.5(3) . . ?
C17 C22 C23 118.8(2) . . ?
C21 C22 C17 119.2(2) . . ?
C21 C22 C23 122.0(2) . . ?
C14 C23 C22 122.3(2) . . ?
C25 C24 P1 124.00(16) . . ?
C25 C24 C29 118.24(19) . . ?
C29 C24 P1 117.72(16) . . ?
C24 C25 C26 120.1(2) . . ?
C27 C26 C25 120.8(2) . . ?
C26 C27 C28 119.9(2) . . ?
C27 C28 C29 119.8(2) . . ?
C28 C29 C24 121.0(2) . . ?
C31 C30 P1 117.93(16) . . ?
C31 C30 C35 118.6(2) . . ?
C35 C30 P1 123.44(17) . . ?
C30 C31 C32 120.6(2) . . ?
C33 C32 C31 119.9(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.0(2) . . ?
C34 C35 C30 120.8(2) . . ?
C37 C36 P1 119.05(14) . . ?
C45 C36 P1 122.07(14) . . ?
C45 C36 C37 118.57(18) . . ?
C38 C37 C36 121.70(18) . . ?
C37 C38 C39 121.27(18) . . ?
C38 C39 C40 121.72(18) . . ?
C38 C39 C44 118.71(18) . . ?
C40 C39 C44 119.57(18) . . ?
C41 C40 C39 121.01(19) . . ?
C40 C41 C42 119.88(19) . . ?
C43 C42 C41 120.68(19) . . ?
C42 C43 C44 121.20(18) . . ?
C39 C44 C45 119.53(17) . . ?
C43 C44 C39 117.62(18) . . ?
C43 C44 C45 122.84(17) . . ?
C36 C45 C44 120.20(17) . . ?
C36 C45 C46 121.52(17) . . ?
C44 C45 C46 118.25(16) . . ?
C47 C46 C45 122.28(17) . . ?
C47 C46 C55 119.74(16) . . ?
C55 C46 C45 117.94(16) . . ?
C46 C47 P2 122.23(14) . . ?
C46 C47 C48 119.11(17) . . ?
C48 C47 P2 117.91(14) . . ?
C49 C48 C47 121.75(18) . . ?
C48 C49 C50 120.51(18) . . ?
C49 C50 C51 121.13(18) . . ?
C49 C50 C55 119.21(18) . . ?
C51 C50 C55 119.59(18) . . ?
C52 C51 C50 120.65(18) . . ?
C51 C52 C53 119.90(19) . . ?
C54 C53 C52 120.90(19) . . ?
C53 C54 C55 121.14(19) . . ?
C50 C55 C46 119.54(17) . . ?
C54 C55 C46 122.62(17) . . ?
C54 C55 C50 117.81(18) . . ?
C57 C56 P2 116.24(16) . . ?
C57 C56 C61 118.96(19) . . ?
C61 C56 P2 124.66(16) . . ?
C56 C57 C58 120.1(2) . . ?
C59 C58 C57 120.4(2) . . ?
C60 C59 C58 119.9(2) . . ?
C59 C60 C61 120.1(2) . . ?
C60 C61 C56 120.6(2) . . ?
C63 C62 P2 117.85(15) . . ?
C67 C62 P2 122.94(15) . . ?
C67 C62 C63 119.00(18) . . ?
C64 C63 C62 120.4(2) . . ?
C65 C64 C63 119.9(2) . . ?
C64 C65 C66 120.2(2) . . ?
C65 C66 C67 119.8(2) . . ?
C62 C67 C66 120.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1871540'
_audit_update_record             
;
2019-01-06 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H45 Cu N4 O P2, 2(C H2 Cl2), H2 O0.95, 0.05(O)'
_chemical_formula_sum            'C64 H51 Cl4 Cu N4 O2 P2'
_chemical_formula_weight         1175.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7392(4)
_cell_length_b                   16.1442(5)
_cell_length_c                   16.9695(6)
_cell_angle_alpha                65.6720(10)
_cell_angle_beta                 72.0060(10)
_cell_angle_gamma                82.8840(10)
_cell_volume                     2787.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43145
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                12763
_reflns_number_total             14575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.061
_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)+(0.0641P)²+1.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          SQUEEZE
_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
Uanis(O01) = Uanis(O01')
3. Others
 Fixed Sof: O01(0.95) O01'(0.05)
4.a Secondary CH2 refined with riding coordinates:
 C01(H01A,H01B), C02(H02A,H02B)
4.b Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C3(H3), C2(H2), C1(H1), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C62(H62)
;
_atom_sites_solution_hydrogens   mixed
_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 0.98322(2) 0.24651(2) 0.22649(2) 0.01830(6) Uani 1 1 d . . . . .
P1 P 1.11624(3) 0.27313(3) 0.09114(2) 0.01823(8) Uani 1 1 d . . . . .
P2 P 0.87166(3) 0.11599(3) 0.29029(2) 0.01714(8) Uani 1 1 d . . . . .
N2 N 0.87138(11) 0.34976(9) 0.24533(8) 0.0188(2) Uani 1 1 d . . . . .
N1 N 1.04288(11) 0.26221(9) 0.32297(8) 0.0187(2) Uani 1 1 d . . . . .
N4 N 0.73750(13) 0.47974(10) 0.47605(10) 0.0272(3) Uani 1 1 d . . . . .
N3 N 0.88706(13) 0.40719(10) 0.54115(9) 0.0254(3) Uani 1 1 d . . . . .
C10 C 0.78412(14) 0.38937(11) 0.20759(10) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.7804 0.3791 0.1572 0.026 Uiso 1 1 calc R . . . .
C01 C 0.7461(3) 0.7743(2) 0.2926(2) 0.0634(7) Uani 1 1 d . . . . .
H01A H 0.8225 0.7427 0.2996 0.076 Uiso 1 1 calc R . . . .
H01B H 0.6908 0.7300 0.2969 0.076 Uiso 1 1 calc R . . . .
C9 C 0.69814(15) 0.44509(12) 0.23843(11) 0.0253(3) Uani 1 1 d . . . . .
H9 H 0.6374 0.4718 0.2095 0.030 Uiso 1 1 calc R . . . .
C02 C 0.4126(2) 0.69478(19) 0.28518(19) 0.0576(6) Uani 1 1 d . . . . .
H02A H 0.3295 0.6874 0.2865 0.069 Uiso 1 1 calc R . . . .
H02B H 0.4224 0.6553 0.3453 0.069 Uiso 1 1 calc R . . . .
C8 C 0.70194(15) 0.46109(12) 0.31126(11) 0.0251(3) Uani 1 1 d . . . . .
H8 H 0.6441 0.4991 0.3330 0.030 Uiso 1 1 calc R . . . .
C7 C 0.79296(14) 0.42019(11) 0.35309(10) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.80581(15) 0.42994(11) 0.42971(11) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.89692(14) 0.38615(11) 0.46898(10) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.98306(14) 0.33007(11) 0.43394(10) 0.0201(3) Uani 1 1 d . . . . .
C3 C 1.07917(14) 0.28581(11) 0.46824(10) 0.0223(3) Uani 1 1 d . . . . .
H3 H 1.0921 0.2932 0.5175 0.027 Uiso 1 1 calc R . . . .
C2 C 1.15359(14) 0.23202(11) 0.42968(11) 0.0230(3) Uani 1 1 d . . . . .
H2 H 1.2194 0.2024 0.4515 0.028 Uiso 1 1 calc R . . . .
C1 C 1.13232(14) 0.22092(11) 0.35802(10) 0.0217(3) Uani 1 1 d . . . . .
H1 H 1.1839 0.1822 0.3330 0.026 Uiso 1 1 calc R . . . .
C12 C 0.97043(13) 0.31790(10) 0.35903(10) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.87675(13) 0.36463(10) 0.31758(9) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.79104(16) 0.46342(12) 0.54136(11) 0.0254(3) Uani 1 1 d . . . . .
C14 C 0.74849(15) 0.50591(12) 0.60697(11) 0.0250(3) Uani 1 1 d . . . . .
C15 C 0.79526(17) 0.47852(13) 0.68180(12) 0.0308(4) Uani 1 1 d . . . . .
H15 H 0.8535 0.4317 0.6899 0.037 Uiso 1 1 calc R . . . .
C16 C 0.75737(17) 0.51878(13) 0.74249(11) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.7892 0.4991 0.7924 0.036 Uiso 1 1 calc R . . . .
C17 C 0.67163(15) 0.58918(11) 0.73178(11) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.63402(17) 0.63466(12) 0.79143(11) 0.0289(3) Uani 1 1 d . . . . .
H18 H 0.6639 0.6158 0.8422 0.035 Uiso 1 1 calc R . . . .
C19 C 0.55495(17) 0.70553(13) 0.77636(12) 0.0315(4) Uani 1 1 d . . . . .
H19 H 0.5307 0.7357 0.8165 0.038 Uiso 1 1 calc R . . . .
C20 C 0.50971(17) 0.73369(13) 0.70183(13) 0.0323(4) Uani 1 1 d . . . . .
H20 H 0.4551 0.7830 0.6918 0.039 Uiso 1 1 calc R . . . .
C21 C 0.54348(16) 0.69072(12) 0.64324(12) 0.0291(3) Uani 1 1 d . . . . .
H21 H 0.5118 0.7103 0.5932 0.035 Uiso 1 1 calc R . . . .
C22 C 0.62505(14) 0.61751(11) 0.65678(11) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.66435(15) 0.57382(12) 0.59589(11) 0.0251(3) Uani 1 1 d . . . . .
H23 H 0.6320 0.5918 0.5464 0.030 Uiso 1 1 calc R . . . .
C24 C 1.21131(14) 0.37325(11) 0.04513(10) 0.0218(3) Uani 1 1 d . . . . .
C25 C 1.33235(15) 0.37686(13) -0.00288(11) 0.0258(3) Uani 1 1 d . . . . .
H25 H 1.3703 0.3247 -0.0119 0.031 Uiso 1 1 calc R . . . .
C26 C 1.39738(16) 0.45704(13) -0.03749(11) 0.0304(4) Uani 1 1 d . . . . .
H26 H 1.4797 0.4593 -0.0699 0.036 Uiso 1 1 calc R . . . .
C27 C 1.34255(17) 0.53318(13) -0.02477(11) 0.0321(4) Uani 1 1 d . . . . .
H27 H 1.3873 0.5876 -0.0486 0.039 Uiso 1 1 calc R . . . .
C28 C 1.22198(17) 0.53042(12) 0.02280(12) 0.0297(4) Uani 1 1 d . . . . .
H28 H 1.1842 0.5829 0.0311 0.036 Uiso 1 1 calc R . . . .
C29 C 1.15705(15) 0.45039(12) 0.05806(11) 0.0257(3) Uani 1 1 d . . . . .
H29 H 1.0750 0.4482 0.0912 0.031 Uiso 1 1 calc R . . . .
C30 C 1.21897(14) 0.17982(11) 0.08645(10) 0.0214(3) Uani 1 1 d . . . . .
C31 C 1.27484(15) 0.16782(13) 0.00602(12) 0.0285(3) Uani 1 1 d . . . . .
H31 H 1.2618 0.2105 -0.0490 0.034 Uiso 1 1 calc R . . . .
C32 C 1.34893(17) 0.09409(15) 0.00636(14) 0.0358(4) Uani 1 1 d . . . . .
H32 H 1.3873 0.0868 -0.0485 0.043 Uiso 1 1 calc R . . . .
C33 C 1.36736(16) 0.03085(14) 0.08643(14) 0.0342(4) Uani 1 1 d . . . . .
H33 H 1.4179 -0.0199 0.0864 0.041 Uiso 1 1 calc R . . . .
C34 C 1.31197(16) 0.04155(13) 0.16670(13) 0.0311(4) Uani 1 1 d . . . . .
H34 H 1.3244 -0.0019 0.2217 0.037 Uiso 1 1 calc R . . . .
C35 C 1.23833(15) 0.11595(12) 0.16637(11) 0.0262(3) Uani 1 1 d . . . . .
H35 H 1.2008 0.1233 0.2213 0.031 Uiso 1 1 calc R . . . .
C36 C 0.76412(13) 0.09383(11) 0.40138(10) 0.0194(3) Uani 1 1 d . . . . .
C37 C 0.71444(14) 0.16744(11) 0.42277(10) 0.0221(3) Uani 1 1 d . . . . .
H37 H 0.7364 0.2275 0.3798 0.027 Uiso 1 1 calc R . . . .
C38 C 0.63291(15) 0.15398(12) 0.50646(11) 0.0267(3) Uani 1 1 d . . . . .
H38 H 0.6000 0.2047 0.5206 0.032 Uiso 1 1 calc R . . . .
C39 C 0.59979(16) 0.06652(13) 0.56907(11) 0.0304(4) Uani 1 1 d . . . . .
H39 H 0.5442 0.0572 0.6262 0.037 Uiso 1 1 calc R . . . .
C40 C 0.64779(17) -0.00741(13) 0.54831(12) 0.0336(4) Uani 1 1 d . . . . .
H40 H 0.6244 -0.0673 0.5911 0.040 Uiso 1 1 calc R . . . .
C41 C 0.72996(16) 0.00579(12) 0.46512(11) 0.0284(3) Uani 1 1 d . . . . .
H41 H 0.7631 -0.0451 0.4515 0.034 Uiso 1 1 calc R . . . .
C42 C 0.96221(14) 0.01354(11) 0.31405(10) 0.0217(3) Uani 1 1 d . . . . .
C43 C 1.02820(15) -0.00207(12) 0.37528(12) 0.0286(3) Uani 1 1 d . . . . .
H43 H 1.0236 0.0400 0.4022 0.034 Uiso 1 1 calc R . . . .
C44 C 1.09990(16) -0.07832(14) 0.39666(13) 0.0369(4) Uani 1 1 d . . . . .
H44 H 1.1442 -0.0885 0.4381 0.044 Uiso 1 1 calc R . . . .
C45 C 1.10683(18) -0.13986(15) 0.35725(14) 0.0426(5) Uani 1 1 d . . . . .
H45 H 1.1559 -0.1922 0.3719 0.051 Uiso 1 1 calc R . . . .
C46 C 1.0425(2) -0.12509(15) 0.29687(14) 0.0424(5) Uani 1 1 d . . . . .
H46 H 1.0476 -0.1673 0.2701 0.051 Uiso 1 1 calc R . . . .
C47 C 0.96993(18) -0.04853(13) 0.27510(12) 0.0320(4) Uani 1 1 d . . . . .
H47 H 0.9258 -0.0388 0.2336 0.038 Uiso 1 1 calc R . . . .
C48 C 0.81823(15) 0.16971(12) -0.02470(10) 0.0239(3) Uani 1 1 d . . . . .
C49 C 0.88472(19) 0.08602(14) -0.03900(13) 0.0364(4) Uani 1 1 d . . . . .
H49A H 0.8264 0.0390 -0.0227 0.055 Uiso 1 1 calc R . . . .
H49B H 0.9311 0.1038 -0.1025 0.055 Uiso 1 1 calc R . . . .
H49C H 0.9389 0.0621 -0.0009 0.055 Uiso 1 1 calc R . . . .
C50 C 0.73004(18) 0.20485(15) -0.08161(12) 0.0374(4) Uani 1 1 d . . . . .
H50A H 0.6719 0.1570 -0.0632 0.056 Uiso 1 1 calc R . . . .
H50B H 0.6878 0.2579 -0.0726 0.056 Uiso 1 1 calc R . . . .
H50C H 0.7740 0.2221 -0.1455 0.056 Uiso 1 1 calc R . . . .
C51 C 1.05525(13) 0.29413(11) -0.00240(10) 0.0205(3) Uani 1 1 d . . . . .
C52 C 1.08917(16) 0.36484(12) -0.08749(11) 0.0280(3) Uani 1 1 d . . . . .
H52 H 1.1485 0.4073 -0.1006 0.034 Uiso 1 1 calc R . . . .
C53 C 1.03609(17) 0.37318(13) -0.15323(11) 0.0328(4) Uani 1 1 d . . . . .
H53 H 1.0608 0.4208 -0.2114 0.039 Uiso 1 1 calc R . . . .
C54 C 0.94767(16) 0.31302(13) -0.13500(11) 0.0284(3) Uani 1 1 d . . . . .
H54 H 0.9116 0.3205 -0.1805 0.034 Uiso 1 1 calc R . . . .
C55 C 0.91097(14) 0.24155(11) -0.05050(10) 0.0218(3) Uani 1 1 d . . . . .
C56 C 0.96836(13) 0.23348(10) 0.01258(9) 0.0190(3) Uani 1 1 d . . . . .
C57 C 0.77780(13) 0.10542(10) 0.22621(10) 0.0184(3) Uani 1 1 d . . . . .
C58 C 0.82264(13) 0.13560(10) 0.13274(10) 0.0182(3) Uani 1 1 d . . . . .
C59 C 0.75519(14) 0.14079(11) 0.07606(10) 0.0211(3) Uani 1 1 d . . . . .
C60 C 0.63562(15) 0.11435(12) 0.11671(11) 0.0261(3) Uani 1 1 d . . . . .
H60 H 0.5860 0.1184 0.0804 0.031 Uiso 1 1 calc R . . . .
C61 C 0.58814(15) 0.08199(12) 0.20994(12) 0.0273(3) Uani 1 1 d . . . . .
H61 H 0.5067 0.0632 0.2367 0.033 Uiso 1 1 calc R . . . .
C62 C 0.65810(14) 0.07679(11) 0.26451(11) 0.0231(3) Uani 1 1 d . . . . .
H62 H 0.6246 0.0537 0.3282 0.028 Uiso 1 1 calc R . . . .
Cl1 Cl 0.68346(6) 0.81257(6) 0.38098(4) 0.06370(18) Uani 1 1 d . . . . .
Cl2 Cl 0.77264(7) 0.86435(7) 0.18620(5) 0.0743(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43576(8) 0.80798(6) 0.26337(6) 0.0758(2) Uani 1 1 d . . . . .
Cl4 Cl 0.51248(8) 0.66025(6) 0.20370(6) 0.0789(2) Uani 1 1 d . . . . .
O1 O 0.94170(9) 0.16135(7) 0.09630(7) 0.0186(2) Uani 1 1 d . . . . .
O01 O 0.94299(16) 0.63812(12) 0.36163(10) 0.0373(3) Uani 0.95 1 d . . P A 1
O01' O 1.003(3) 0.688(2) 0.3261(19) 0.0373(3) Uani 0.05 1 d . . P B 2
H01C H 0.890(3) 0.601(2) 0.382(2) 0.060(9) Uiso 1 1 d . . . C 1
H01D H 0.999(3) 0.627(2) 0.387(2) 0.073(10) Uiso 1 1 d . . . D 1


_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 2.2441(4) . ?
Cu1 P2 2.2925(4) . ?
Cu1 N2 2.0596(13) . ?
Cu1 N1 2.0807(13) . ?
P1 C24 1.8267(16) . ?
P1 C30 1.8218(17) . ?
P1 C51 1.8292(15) . ?
P2 C36 1.8333(15) . ?
P2 C42 1.8188(16) . ?
P2 C57 1.8345(15) . ?
N2 C10 1.332(2) . ?
N2 C11 1.3632(18) . ?
N1 C1 1.337(2) . ?
N1 C12 1.3596(19) . ?
N4 C6 1.371(2) . ?
N4 C13 1.357(2) . ?
N3 C5 1.3689(19) . ?
N3 C13 1.357(2) . ?
C10 C9 1.392(2) . ?
C01 Cl1 1.772(3) . ?
C01 Cl2 1.753(3) . ?
C9 C8 1.377(2) . ?
C02 Cl3 1.748(3) . ?
C02 Cl4 1.752(3) . ?
C8 C7 1.410(2) . ?
C7 C6 1.426(2) . ?
C7 C11 1.413(2) . ?
C6 C5 1.397(2) . ?
C5 C4 1.429(2) . ?
C4 C3 1.409(2) . ?
C4 C12 1.416(2) . ?
C3 C2 1.368(2) . ?
C2 C1 1.397(2) . ?
C12 C11 1.452(2) . ?
C13 C14 1.470(2) . ?
C14 C15 1.420(2) . ?
C14 C23 1.375(2) . ?
C15 C16 1.370(2) . ?
C16 C17 1.413(2) . ?
C17 C18 1.419(2) . ?
C17 C22 1.420(2) . ?
C18 C19 1.371(3) . ?
C19 C20 1.404(3) . ?
C20 C21 1.372(2) . ?
C21 C22 1.414(2) . ?
C22 C23 1.415(2) . ?
C24 C25 1.397(2) . ?
C24 C29 1.395(2) . ?
C25 C26 1.394(2) . ?
C26 C27 1.382(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.391(2) . ?
C30 C31 1.401(2) . ?
C30 C35 1.391(2) . ?
C31 C32 1.384(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.389(2) . ?
C36 C37 1.392(2) . ?
C36 C41 1.399(2) . ?
C37 C38 1.392(2) . ?
C38 C39 1.385(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.389(2) . ?
C42 C43 1.406(2) . ?
C42 C47 1.391(2) . ?
C43 C44 1.385(3) . ?
C44 C45 1.391(3) . ?
C45 C46 1.382(3) . ?
C46 C47 1.395(3) . ?
C48 C49 1.545(3) . ?
C48 C50 1.532(2) . ?
C48 C55 1.524(2) . ?
C48 C59 1.528(2) . ?
C51 C52 1.395(2) . ?
C51 C56 1.395(2) . ?
C52 C53 1.391(2) . ?
C53 C54 1.386(3) . ?
C54 C55 1.397(2) . ?
C55 C56 1.388(2) . ?
C56 O1 1.3874(17) . ?
C57 C58 1.393(2) . ?
C57 C62 1.400(2) . ?
C58 C59 1.395(2) . ?
C58 O1 1.3809(17) . ?
C59 C60 1.391(2) . ?
C60 C61 1.390(2) . ?
C61 C62 1.388(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
P1 Cu1 P2 116.275(16) . . ?
N2 Cu1 P1 119.14(4) . . ?
N2 Cu1 P2 108.23(4) . . ?
N2 Cu1 N1 80.70(5) . . ?
N1 Cu1 P1 117.13(4) . . ?
N1 Cu1 P2 110.09(4) . . ?
C24 P1 Cu1 115.52(5) . . ?
C24 P1 C51 101.20(7) . . ?
C30 P1 Cu1 114.70(5) . . ?
C30 P1 C24 105.34(7) . . ?
C30 P1 C51 101.48(7) . . ?
C51 P1 Cu1 116.66(5) . . ?
C36 P2 Cu1 116.19(5) . . ?
C36 P2 C57 102.22(7) . . ?
C42 P2 Cu1 112.94(5) . . ?
C42 P2 C36 101.43(7) . . ?
C42 P2 C57 105.76(7) . . ?
C57 P2 Cu1 116.55(5) . . ?
C10 N2 Cu1 128.12(11) . . ?
C10 N2 C11 118.36(13) . . ?
C11 N2 Cu1 112.31(10) . . ?
C1 N1 Cu1 130.00(11) . . ?
C1 N1 C12 117.77(13) . . ?
C12 N1 Cu1 111.96(10) . . ?
C13 N4 C6 102.55(13) . . ?
C13 N3 C5 102.91(13) . . ?
N2 C10 C9 123.16(14) . . ?
Cl2 C01 Cl1 111.80(16) . . ?
C8 C9 C10 119.44(15) . . ?
Cl3 C02 Cl4 112.00(15) . . ?
C9 C8 C7 119.01(15) . . ?
C8 C7 C6 124.63(14) . . ?
C8 C7 C11 117.99(14) . . ?
C11 C7 C6 117.37(14) . . ?
N4 C6 C7 128.74(15) . . ?
N4 C6 C5 109.49(14) . . ?
C5 C6 C7 121.77(14) . . ?
N3 C5 C6 109.05(14) . . ?
N3 C5 C4 129.10(14) . . ?
C6 C5 C4 121.85(14) . . ?
C3 C4 C5 125.12(14) . . ?
C3 C4 C12 117.57(14) . . ?
C12 C4 C5 117.30(14) . . ?
C2 C3 C4 119.18(14) . . ?
C3 C2 C1 119.68(14) . . ?
N1 C1 C2 123.07(14) . . ?
N1 C12 C4 122.64(13) . . ?
N1 C12 C11 116.72(13) . . ?
C4 C12 C11 120.63(13) . . ?
N2 C11 C7 122.04(13) . . ?
N2 C11 C12 116.92(13) . . ?
C7 C11 C12 121.01(13) . . ?
N4 C13 C14 121.64(15) . . ?
N3 C13 N4 116.00(14) . . ?
N3 C13 C14 122.35(14) . . ?
C15 C14 C13 120.48(15) . . ?
C23 C14 C13 120.43(14) . . ?
C23 C14 C15 119.08(15) . . ?
C16 C15 C14 120.82(16) . . ?
C15 C16 C17 120.88(15) . . ?
C16 C17 C18 122.25(15) . . ?
C16 C17 C22 118.70(14) . . ?
C18 C17 C22 119.01(15) . . ?
C19 C18 C17 120.54(16) . . ?
C18 C19 C20 120.26(16) . . ?
C21 C20 C19 120.69(17) . . ?
C20 C21 C22 120.44(17) . . ?
C21 C22 C17 119.04(15) . . ?
C21 C22 C23 121.66(15) . . ?
C23 C22 C17 119.27(15) . . ?
C14 C23 C22 121.25(15) . . ?
C25 C24 P1 123.91(13) . . ?
C29 C24 P1 116.83(12) . . ?
C29 C24 C25 119.25(15) . . ?
C26 C25 C24 119.98(17) . . ?
C27 C26 C25 120.28(17) . . ?
C26 C27 C28 120.25(16) . . ?
C29 C28 C27 119.66(17) . . ?
C28 C29 C24 120.58(16) . . ?
C31 C30 P1 122.42(13) . . ?
C35 C30 P1 118.65(12) . . ?
C35 C30 C31 118.86(16) . . ?
C32 C31 C30 120.32(17) . . ?
C31 C32 C33 120.27(17) . . ?
C32 C33 C34 120.03(17) . . ?
C33 C34 C35 119.78(17) . . ?
C34 C35 C30 120.73(16) . . ?
C37 C36 P2 118.66(11) . . ?
C37 C36 C41 118.92(14) . . ?
C41 C36 P2 122.42(12) . . ?
C36 C37 C38 120.73(15) . . ?
C39 C38 C37 119.85(16) . . ?
C38 C39 C40 120.01(15) . . ?
C39 C40 C41 120.27(16) . . ?
C40 C41 C36 120.22(16) . . ?
C43 C42 P2 116.85(13) . . ?
C47 C42 P2 124.00(13) . . ?
C47 C42 C43 119.14(16) . . ?
C44 C43 C42 120.45(18) . . ?
C43 C44 C45 119.83(18) . . ?
C46 C45 C44 120.18(18) . . ?
C45 C46 C47 120.3(2) . . ?
C42 C47 C46 120.07(18) . . ?
C50 C48 C49 109.42(15) . . ?
C55 C48 C49 108.33(14) . . ?
C55 C48 C50 111.81(14) . . ?
C55 C48 C59 107.20(12) . . ?
C59 C48 C49 107.77(14) . . ?
C59 C48 C50 112.15(14) . . ?
C52 C51 P1 125.60(12) . . ?
C52 C51 C56 117.39(14) . . ?
C56 C51 P1 117.00(11) . . ?
C53 C52 C51 120.02(16) . . ?
C54 C53 C52 120.90(15) . . ?
C53 C54 C55 120.75(15) . . ?
C54 C55 C48 124.92(14) . . ?
C56 C55 C48 118.12(14) . . ?
C56 C55 C54 116.87(15) . . ?
C55 C56 C51 124.00(14) . . ?
O1 C56 C51 115.67(13) . . ?
O1 C56 C55 120.32(13) . . ?
C58 C57 P2 119.03(11) . . ?
C58 C57 C62 116.94(13) . . ?
C62 C57 P2 123.72(11) . . ?
C57 C58 C59 124.15(14) . . ?
O1 C58 C57 116.20(13) . . ?
O1 C58 C59 119.66(13) . . ?
C58 C59 C48 118.40(14) . . ?
C60 C59 C48 124.54(14) . . ?
C60 C59 C58 116.98(14) . . ?
C61 C60 C59 120.63(15) . . ?
C62 C61 C60 120.92(15) . . ?
C61 C62 C57 120.34(15) . . ?
C58 O1 C56 114.83(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
