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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_mb_ii_49_r74_fi_abs
_database_code_depnum_ccdc_archive 'CCDC 1556652'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H49 Cu N5, F6 P'
_chemical_formula_sum            'C39 H49 Cu F6 N5 P'
_chemical_formula_weight         796.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6743(14)
_cell_length_b                   40.711(6)
_cell_length_c                   20.576(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.180(2)
_cell_angle_gamma                90
_cell_volume                     8000(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.8620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            131738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.000
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18119
_reflns_number_total             20652
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         20652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.084
_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)+(0.0267P)²+10.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C64(H64), C25(H25), C13(H13), C61(H61), C49(H49), C52(H52), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N8(H8A), C42(H42), C19(H19), C3(H3A), C35(H35), C18(H18), C7(H7),
 C59(H59), C74(H74), C20(H20), C30(H30), C6(H6), C58(H58), C38(H38), C77(H77),
 C45(H45), C46(H46), C47(H47), C70(H70), C76(H76), C41(H41), C2(H2), C32(H32),
 C57(H57), C71(H71), C31(H31), C69(H69), C37(H37), C8(H8)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C72(H72A,H72B,H72C), C65(H65A,H65B,
 H65C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C50(H50A,
 H50B,H50C), C78(H78A,H78B,H78C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C66(H66A,H66B,H66C), C63(H63A,H63B,H63C), C62(H62A,H62B,
 H62C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C11(H11A,
 H11B,H11C), C33(H33A,H33B,H33C)
;
_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 0.13543(2) 0.35986(2) 0.41414(2) 0.01432(5) Uani 1 1 d . . . . .
Cu2 Cu 1.04851(2) 0.38231(2) 0.93608(2) 0.01639(5) Uani 1 1 d . . . . .
P1 P 0.60215(5) 0.26137(2) 0.66299(2) 0.01781(10) Uani 1 1 d . . . . .
P2 P 1.57909(5) 0.47240(2) 1.19322(3) 0.02098(10) Uani 1 1 d . . . . .
F9 F 1.74149(13) 0.46652(3) 1.18988(6) 0.0293(3) Uani 1 1 d . . . . .
F11 F 1.57953(14) 0.44090(3) 1.23979(7) 0.0336(3) Uani 1 1 d . . . . .
F6 F 0.53943(14) 0.26844(4) 0.58698(6) 0.0321(3) Uani 1 1 d . . . . .
F12 F 1.57804(14) 0.50340(3) 1.14614(7) 0.0333(3) Uani 1 1 d . . . . .
F5 F 0.66331(14) 0.25451(4) 0.73861(6) 0.0318(3) Uani 1 1 d . . . . .
F10 F 1.41569(13) 0.47738(4) 1.19539(7) 0.0355(3) Uani 1 1 d . . . . .
F8 F 1.61999(15) 0.49510(4) 1.25658(7) 0.0349(3) Uani 1 1 d . . . . .
F7 F 1.53948(15) 0.44913(3) 1.12930(7) 0.0353(3) Uani 1 1 d . . . . .
F4 F 0.45748(14) 0.24420(3) 0.67183(6) 0.0337(3) Uani 1 1 d . . . . .
F2 F 0.54027(18) 0.29543(3) 0.68290(8) 0.0439(4) Uani 1 1 d . . . . .
F1 F 0.66057(19) 0.22714(4) 0.64283(7) 0.0516(5) Uani 1 1 d . . . . .
F3 F 0.74327(16) 0.27912(5) 0.65396(8) 0.0583(5) Uani 1 1 d . . . . .
N4 N -0.04744(15) 0.40496(4) 0.33402(7) 0.0122(3) Uani 1 1 d . . . . .
N10 N 0.85905(16) 0.33596(4) 0.85316(7) 0.0136(3) Uani 1 1 d . . . . .
N5 N 0.05633(16) 0.43070(4) 0.41822(7) 0.0128(3) Uani 1 1 d . . . . .
N9 N 0.91488(16) 0.37671(4) 0.79789(7) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.24671(16) 0.32464(4) 0.37664(8) 0.0166(3) Uani 1 1 d . . . . .
N6 N 1.12340(18) 0.42753(4) 0.96120(8) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.11632(17) 0.32951(4) 0.49095(8) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.32722(17) 0.30169(4) 0.48055(8) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.4069 0.2965 0.5054 0.022 Uiso 1 1 calc R . . . .
N7 N 1.16451(19) 0.36324(4) 1.01924(8) 0.0222(3) Uani 1 1 d . . . . .
N8 N 1.30841(18) 0.40956(4) 1.04412(8) 0.0204(3) Uani 1 1 d . . . . .
H8A H 1.3886 0.4161 1.0668 0.024 Uiso 1 1 calc R . . . .
C1 C 0.05279(18) 0.40086(4) 0.38811(8) 0.0118(3) Uani 1 1 d . . . . .
C42 C 0.7962(2) 0.33064(5) 0.78852(9) 0.0181(4) Uani 1 1 d . . . . .
H42 H 0.7393 0.3125 0.7722 0.022 Uiso 1 1 calc R . . . .
C29 C 0.42057(19) 0.28134(5) 0.38649(9) 0.0168(3) Uani 1 1 d . . . . .
C40 C 0.93396(19) 0.36449(4) 0.86031(8) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.21470(19) 0.30735(4) 0.51379(9) 0.0151(3) Uani 1 1 d . . . . .
C22 C 0.0852(2) 0.41389(5) 0.21873(10) 0.0206(4) Uani 1 1 d . . . . .
H22 H 0.0715 0.4306 0.2527 0.025 Uiso 1 1 calc R . . . .
C19 C -0.1120(2) 0.33309(5) 0.18649(10) 0.0234(4) Uani 1 1 d . . . . .
H19 H -0.1231 0.3163 0.1539 0.028 Uiso 1 1 calc R . . . .
C60 C 0.7666(2) 0.31932(5) 0.95203(9) 0.0180(4) Uani 1 1 d . . . . .
C44 C 0.8689(2) 0.43405(5) 0.76949(9) 0.0203(4) Uani 1 1 d . . . . .
C3 C -0.10688(19) 0.43599(4) 0.33156(9) 0.0152(3) Uani 1 1 d . . . . .
H3A H -0.1794 0.4441 0.2989 0.018 Uiso 1 1 calc R . . . .
C35 C 0.2109(2) 0.28945(5) 0.57170(9) 0.0186(4) Uani 1 1 d . . . . .
H35 H 0.2841 0.2745 0.5872 0.022 Uiso 1 1 calc R . . . .
C9 C 0.2885(2) 0.44855(5) 0.47283(9) 0.0179(4) Uani 1 1 d . . . . .
C64 C 1.0347(2) 0.27890(5) 0.85721(10) 0.0214(4) Uani 1 1 d . . . . .
H64 H 1.0075 0.2946 0.8200 0.026 Uiso 1 1 calc R . . . .
C18 C -0.0301(2) 0.36031(5) 0.17898(9) 0.0211(4) Uani 1 1 d . . . . .
H18 H 0.0127 0.3623 0.1407 0.025 Uiso 1 1 calc R . . . .
C7 C 0.3130(2) 0.46756(5) 0.58593(10) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.3686 0.4776 0.6228 0.030 Uiso 1 1 calc R . . . .
C59 C 0.7691(2) 0.29685(5) 1.00340(9) 0.0216(4) Uani 1 1 d . . . . .
H59 H 0.7134 0.3008 1.0367 0.026 Uiso 1 1 calc R . . . .
C48 C 1.1087(2) 0.41223(5) 0.77932(9) 0.0212(4) Uani 1 1 d . . . . .
C67 C 1.2803(2) 0.37687(5) 1.05279(9) 0.0191(4) Uani 1 1 d . . . . .
C74 C 1.2858(2) 0.46653(5) 1.01828(10) 0.0223(4) Uani 1 1 d . . . . .
H74 H 1.3648 0.4705 1.0511 0.027 Uiso 1 1 calc R . . . .
C20 C -0.1779(2) 0.33017(5) 0.24112(10) 0.0210(4) Uani 1 1 d . . . . .
H20 H -0.2353 0.3116 0.2452 0.025 Uiso 1 1 calc R . . . .
C56 C 0.93729(19) 0.28464(4) 0.90720(9) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.0909(2) 0.44456(4) 0.53475(9) 0.0163(3) Uani 1 1 d . . . . .
C30 C 0.4120(2) 0.28134(5) 0.31895(10) 0.0205(4) Uani 1 1 d . . . . .
H30 H 0.4706 0.2671 0.2989 0.025 Uiso 1 1 calc R . . . .
C6 C 0.1767(2) 0.45833(5) 0.58923(9) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.1406 0.4614 0.6291 0.025 Uiso 1 1 calc R . . . .
C36 C 0.1013(2) 0.29355(5) 0.60615(9) 0.0199(4) Uani 1 1 d . . . . .
C43 C 0.9655(2) 0.40855(5) 0.78125(9) 0.0177(4) Uani 1 1 d . . . . .
C58 C 0.8511(2) 0.26889(5) 1.00681(9) 0.0218(4) Uani 1 1 d . . . . .
H58 H 0.8508 0.2539 1.0421 0.026 Uiso 1 1 calc R . . . .
C25 C -0.2425(2) 0.35190(5) 0.34758(10) 0.0201(4) Uani 1 1 d . . . . .
H25 H -0.2003 0.3679 0.3819 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3497(2) 0.44328(5) 0.40992(9) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.3063 0.4230 0.3883 0.023 Uiso 1 1 calc R . . . .
C38 C 0.0079(2) 0.33283(5) 0.52462(9) 0.0203(4) Uani 1 1 d . . . . .
H38 H -0.0640 0.3480 0.5083 0.024 Uiso 1 1 calc R . . . .
C68 C 1.3798(2) 0.35869(5) 1.09802(9) 0.0204(4) Uani 1 1 d . . . . .
C77 C 1.0608(2) 0.45330(5) 0.92676(10) 0.0256(4) Uani 1 1 d . . . . .
H77 H 0.9812 0.4490 0.8945 0.031 Uiso 1 1 calc R . . . .
C45 C 0.9217(3) 0.46498(5) 0.75627(10) 0.0266(5) Uani 1 1 d . . . . .
H45 H 0.8592 0.4830 0.7476 0.032 Uiso 1 1 calc R . . . .
C27 C -0.2334(2) 0.31766(5) 0.37882(11) 0.0264(4) Uani 1 1 d . . . . .
H27A H -0.2808 0.3178 0.4175 0.040 Uiso 1 1 calc GR . . . .
H27B H -0.1349 0.3116 0.3922 0.040 Uiso 1 1 calc GR . . . .
H27C H -0.2787 0.3016 0.3467 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.2393(2) 0.40337(5) 0.23164(11) 0.0253(4) Uani 1 1 d . . . . .
H23A H 0.2540 0.3855 0.2016 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.2638 0.3958 0.2773 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.2986 0.4221 0.2243 0.038 Uiso 1 1 calc GR . . . .
C46 C 1.0620(3) 0.46963(5) 0.75562(10) 0.0298(5) Uani 1 1 d . . . . .
H46 H 1.0956 0.4909 0.7472 0.036 Uiso 1 1 calc R . . . .
C61 C 0.6748(2) 0.34971(5) 0.94838(10) 0.0238(4) Uani 1 1 d . . . . .
H61 H 0.6749 0.3602 0.9044 0.029 Uiso 1 1 calc R . . . .
C47 C 1.1548(2) 0.44374(6) 0.76703(10) 0.0280(5) Uani 1 1 d . . . . .
H47 H 1.2516 0.4474 0.7665 0.034 Uiso 1 1 calc R . . . .
C72 C 1.5103(2) 0.37430(6) 1.13345(11) 0.0291(5) Uani 1 1 d . . . . .
H72A H 1.5602 0.3852 1.1016 0.044 Uiso 1 1 calc GR . . . .
H72B H 1.5706 0.3574 1.1571 0.044 Uiso 1 1 calc GR . . . .
H72C H 1.4858 0.3905 1.1649 0.044 Uiso 1 1 calc GR . . . .
C65 C 1.0212(2) 0.24422(5) 0.82900(11) 0.0270(4) Uani 1 1 d . . . . .
H65A H 1.0481 0.2283 0.8645 0.041 Uiso 1 1 calc GR . . . .
H65B H 1.0829 0.2418 0.7958 0.041 Uiso 1 1 calc GR . . . .
H65C H 0.9241 0.2403 0.8086 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.0941(3) 0.27454(6) 0.66805(11) 0.0309(5) Uani 1 1 d . . . . .
H39A H 0.0227 0.2573 0.6590 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.0696 0.2894 0.7019 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.1853 0.2644 0.6837 0.046 Uiso 1 1 calc GR . . . .
C70 C 1.2269(3) 0.31216(5) 1.07537(11) 0.0341(5) Uani 1 1 d . . . . .
H70 H 1.2048 0.2899 1.0831 0.041 Uiso 1 1 calc R . . . .
C76 C 1.1045(3) 0.48518(5) 0.93536(10) 0.0276(5) Uani 1 1 d . . . . .
H76 H 1.0560 0.5022 0.9097 0.033 Uiso 1 1 calc R . . . .
C26 C -0.3952(2) 0.36194(6) 0.32475(12) 0.0303(5) Uani 1 1 d . . . . .
H26A H -0.4396 0.3462 0.2918 0.045 Uiso 1 1 calc GR . . . .
H26B H -0.3982 0.3840 0.3053 0.045 Uiso 1 1 calc GR . . . .
H26C H -0.4454 0.3620 0.3625 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.0479(3) 0.43015(6) 0.15115(12) 0.0339(5) Uani 1 1 d . . . . .
H24A H 0.1085 0.4492 0.1487 0.051 Uiso 1 1 calc GR . . . .
H24B H -0.0502 0.4372 0.1447 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.0614 0.4144 0.1168 0.051 Uiso 1 1 calc GR . . . .
C49 C 0.7151(2) 0.42982(6) 0.77464(10) 0.0253(4) Uani 1 1 d . . . . .
H49 H 0.6919 0.4059 0.7705 0.030 Uiso 1 1 calc R . . . .
C50 C 0.6885(3) 0.44154(6) 0.84221(12) 0.0334(5) Uani 1 1 d . . . . .
H50A H 0.7420 0.4279 0.8766 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.5884 0.4397 0.8446 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.7180 0.4645 0.8487 0.050 Uiso 1 1 calc GR . . . .
C78 C 1.2735(3) 0.52704(5) 0.99223(11) 0.0325(5) Uani 1 1 d . . . . .
H78A H 1.3573 0.5274 1.0260 0.049 Uiso 1 1 calc GR . . . .
H78B H 1.2006 0.5408 1.0064 0.049 Uiso 1 1 calc GR . . . .
H78C H 1.2969 0.5356 0.9508 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.3136(3) 0.47175(6) 0.36182(11) 0.0308(5) Uani 1 1 d . . . . .
H15A H 0.2116 0.4741 0.3514 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.3517 0.4673 0.3213 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.3542 0.4921 0.3819 0.046 Uiso 1 1 calc GR . . . .
C12 C -0.0602(3) 0.41105(5) 0.59790(10) 0.0283(5) Uani 1 1 d . . . . .
H12A H 0.0039 0.3927 0.5946 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.1554 0.4026 0.5969 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.0307 0.4228 0.6394 0.042 Uiso 1 1 calc GR . . . .
C52 C 1.2087(2) 0.38333(6) 0.78820(11) 0.0300(5) Uani 1 1 d . . . . .
H52 H 1.1764 0.3680 0.8206 0.036 Uiso 1 1 calc R . . . .
C14 C 0.5093(2) 0.43835(6) 0.42187(12) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.5553 0.4587 0.4389 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.5405 0.4325 0.3803 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.5339 0.4207 0.4540 0.050 Uiso 1 1 calc GR . . . .
C66 C 1.1858(2) 0.28658(7) 0.88811(14) 0.0382(6) Uani 1 1 d . . . . .
H66A H 1.1922 0.3094 0.9033 0.057 Uiso 1 1 calc GR . . . .
H66B H 1.2476 0.2833 0.8553 0.057 Uiso 1 1 calc GR . . . .
H66C H 1.2144 0.2719 0.9256 0.057 Uiso 1 1 calc GR . . . .
C63 C 0.7349(3) 0.37448(6) 1.00141(12) 0.0352(5) Uani 1 1 d . . . . .
H63A H 0.7409 0.3643 1.0449 0.053 Uiso 1 1 calc GR . . . .
H63B H 0.6738 0.3938 0.9989 0.053 Uiso 1 1 calc GR . . . .
H63C H 0.8287 0.3812 0.9943 0.053 Uiso 1 1 calc GR . . . .
C62 C 0.5236(3) 0.34061(6) 0.95378(13) 0.0365(5) Uani 1 1 d . . . . .
H62A H 0.4867 0.3257 0.9178 0.055 Uiso 1 1 calc GR . . . .
H62B H 0.4663 0.3606 0.9509 0.055 Uiso 1 1 calc GR . . . .
H62C H 0.5211 0.3297 0.9961 0.055 Uiso 1 1 calc GR . . . .
C51 C 0.6211(3) 0.44811(9) 0.71941(14) 0.0546(9) Uani 1 1 d . . . . .
H51A H 0.6348 0.4718 0.7254 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.5229 0.4426 0.7206 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.6455 0.4416 0.6768 0.082 Uiso 1 1 calc GR . . . .
C54 C 1.2056(4) 0.36487(9) 0.72442(16) 0.0636(10) Uani 1 1 d . . . . .
H54A H 1.1094 0.3580 0.7077 0.095 Uiso 1 1 calc GR . . . .
H54B H 1.2657 0.3454 0.7321 0.095 Uiso 1 1 calc GR . . . .
H54C H 1.2397 0.3791 0.6921 0.095 Uiso 1 1 calc GR . . . .
C53 C 1.3602(3) 0.39293(10) 0.81485(18) 0.0621(9) Uani 1 1 d . . . . .
H53A H 1.3981 0.4061 0.7819 0.093 Uiso 1 1 calc GR . . . .
H53B H 1.4168 0.3730 0.8245 0.093 Uiso 1 1 calc GR . . . .
H53C H 1.3628 0.4058 0.8553 0.093 Uiso 1 1 calc GR . . . .
C73 C 1.2354(2) 0.43433(5) 1.00672(9) 0.0178(4) Uani 1 1 d . . . . .
C16 C -0.07478(18) 0.38073(4) 0.28234(8) 0.0136(3) Uani 1 1 d . . . . .
C28 C 0.33017(19) 0.30313(4) 0.41319(9) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.14891(19) 0.44072(4) 0.47706(8) 0.0148(3) Uani 1 1 d . . . . .
C10 C -0.0578(2) 0.43459(5) 0.53993(9) 0.0185(4) Uani 1 1 d . . . . .
H10 H -0.0977 0.4228 0.4985 0.022 Uiso 1 1 calc R . . . .
C55 C 0.85346(19) 0.31274(4) 0.90534(8) 0.0141(3) Uani 1 1 d . . . . .
C21 C -0.16155(19) 0.35406(5) 0.29034(9) 0.0162(3) Uani 1 1 d . . . . .
C41 C 0.8322(2) 0.35634(5) 0.75363(9) 0.0195(4) Uani 1 1 d . . . . .
H41 H 0.8061 0.3598 0.7077 0.023 Uiso 1 1 calc R . . . .
C17 C -0.00924(19) 0.38489(5) 0.22688(9) 0.0163(3) Uani 1 1 d . . . . .
C2 C -0.04170(19) 0.45222(4) 0.38434(9) 0.0162(3) Uani 1 1 d . . . . .
H2 H -0.0590 0.4742 0.3964 0.019 Uiso 1 1 calc R . . . .
C75 C 1.2210(2) 0.49227(5) 0.98217(9) 0.0229(4) Uani 1 1 d . . . . .
C32 C 0.2400(2) 0.32334(5) 0.31030(9) 0.0191(4) Uani 1 1 d . . . . .
H32 H 0.1783 0.3379 0.2838 0.023 Uiso 1 1 calc R . . . .
C57 C 0.9336(2) 0.26270(5) 0.95916(10) 0.0203(4) Uani 1 1 d . . . . .
H57 H 0.9885 0.2433 0.9618 0.024 Uiso 1 1 calc R . . . .
C71 C 1.1385(3) 0.33136(5) 1.03234(10) 0.0307(5) Uani 1 1 d . . . . .
H71 H 1.0543 0.3218 1.0105 0.037 Uiso 1 1 calc R . . . .
C31 C 0.3184(2) 0.30193(5) 0.27985(9) 0.0208(4) Uani 1 1 d . . . . .
H31 H 0.3091 0.3012 0.2332 0.025 Uiso 1 1 calc R . . . .
C11 C -0.1500(2) 0.46444(5) 0.54688(11) 0.0272(4) Uani 1 1 d . . . . .
H11A H -0.1135 0.4762 0.5876 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.2460 0.4572 0.5484 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.1495 0.4791 0.5091 0.041 Uiso 1 1 calc GR . . . .
C69 C 1.3493(3) 0.32633(5) 1.10705(10) 0.0290(5) Uani 1 1 d . . . . .
H69 H 1.4138 0.3133 1.1358 0.035 Uiso 1 1 calc R . . . .
C37 C -0.0045(2) 0.31570(5) 0.58080(10) 0.0226(4) Uani 1 1 d . . . . .
H37 H -0.0836 0.3188 0.6022 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5191(2) 0.25907(5) 0.42956(10) 0.0228(4) Uani 1 1 d . . . . .
H33A H 0.4655 0.2441 0.4534 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.5827 0.2722 0.4612 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.5737 0.2463 0.4023 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.3686(2) 0.46215(5) 0.52875(10) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.4634 0.4678 0.5276 0.027 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 N1 2.0186(16) . ?
Cu1 N2 2.0376(16) . ?
Cu1 C1 1.8911(17) . ?
Cu2 N6 2.0156(16) . ?
Cu2 N7 2.0438(17) . ?
Cu2 C40 1.9060(18) . ?
P1 F6 1.6106(13) . ?
P1 F5 1.5985(13) . ?
P1 F4 1.6004(14) . ?
P1 F2 1.5897(15) . ?
P1 F1 1.5836(15) . ?
P1 F3 1.5818(15) . ?
P2 F9 1.6014(14) . ?
P2 F11 1.6007(14) . ?
P2 F12 1.5901(14) . ?
P2 F10 1.6015(14) . ?
P2 F8 1.5956(14) . ?
P2 F7 1.6167(14) . ?
N4 C1 1.365(2) . ?
N4 C3 1.386(2) . ?
N4 C16 1.444(2) . ?
N10 C42 1.388(2) . ?
N10 C40 1.364(2) . ?
N10 C55 1.438(2) . ?
N5 C1 1.362(2) . ?
N5 C4 1.445(2) . ?
N5 C2 1.394(2) . ?
N9 C40 1.362(2) . ?
N9 C43 1.446(2) . ?
N9 C41 1.387(2) . ?
N1 C28 1.338(2) . ?
N1 C32 1.357(2) . ?
N6 C77 1.354(3) . ?
N6 C73 1.343(2) . ?
N2 C34 1.341(2) . ?
N2 C38 1.353(2) . ?
N3 H3 0.8800 . ?
N3 C34 1.394(2) . ?
N3 C28 1.392(2) . ?
N7 C67 1.339(3) . ?
N7 C71 1.357(3) . ?
N8 H8A 0.8800 . ?
N8 C67 1.376(3) . ?
N8 C73 1.391(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.346(3) . ?
C29 C30 1.379(3) . ?
C29 C28 1.416(3) . ?
C29 C33 1.499(3) . ?
C34 C35 1.402(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.533(3) . ?
C22 C24 1.530(3) . ?
C22 C17 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C19 C20 1.383(3) . ?
C60 C59 1.395(3) . ?
C60 C61 1.518(3) . ?
C60 C55 1.400(3) . ?
C44 C43 1.392(3) . ?
C44 C45 1.402(3) . ?
C44 C49 1.518(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.340(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(3) . ?
C9 C13 1.522(3) . ?
C9 C4 1.404(3) . ?
C9 C8 1.395(3) . ?
C64 H64 1.0000 . ?
C64 C56 1.520(3) . ?
C64 C65 1.524(3) . ?
C64 C66 1.531(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(3) . ?
C7 C8 1.387(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.383(3) . ?
C48 C43 1.401(3) . ?
C48 C47 1.394(3) . ?
C48 C52 1.516(3) . ?
C67 C68 1.434(3) . ?
C74 H74 0.9500 . ?
C74 C73 1.406(3) . ?
C74 C75 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C56 C55 1.399(3) . ?
C56 C57 1.398(3) . ?
C5 C6 1.401(3) . ?
C5 C4 1.400(2) . ?
C5 C10 1.516(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C6 H6 0.9500 . ?
C36 C39 1.502(3) . ?
C36 C37 1.401(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.382(3) . ?
C25 H25 1.0000 . ?
C25 C27 1.532(3) . ?
C25 C26 1.532(3) . ?
C25 C21 1.517(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.528(3) . ?
C13 C14 1.538(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.372(3) . ?
C68 C72 1.495(3) . ?
C68 C69 1.370(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.368(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C61 H61 1.0000 . ?
C61 C63 1.531(3) . ?
C61 C62 1.530(3) . ?
C47 H47 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C71 1.373(3) . ?
C70 C69 1.383(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.391(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.530(3) . ?
C49 C51 1.530(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.507(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.533(3) . ?
C52 H52 1.0000 . ?
C52 C54 1.509(4) . ?
C52 C53 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C16 C21 1.398(3) . ?
C16 C17 1.401(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C41 H41 0.9500 . ?
C2 H2 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.371(3) . ?
C57 H57 0.9500 . ?
C71 H71 0.9500 . ?
C31 H31 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C69 H69 0.9500 . ?
C37 H37 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 89.18(6) . . ?
C1 Cu1 N1 138.24(7) . . ?
C1 Cu1 N2 131.94(7) . . ?
N6 Cu2 N7 90.30(7) . . ?
C40 Cu2 N6 134.08(7) . . ?
C40 Cu2 N7 135.24(7) . . ?
F5 P1 F6 179.52(9) . . ?
F5 P1 F4 90.44(7) . . ?
F4 P1 F6 89.29(7) . . ?
F2 P1 F6 89.73(8) . . ?
F2 P1 F5 89.86(8) . . ?
F2 P1 F4 88.82(9) . . ?
F1 P1 F6 89.88(8) . . ?
F1 P1 F5 90.52(8) . . ?
F1 P1 F4 90.04(10) . . ?
F1 P1 F2 178.80(10) . . ?
F3 P1 F6 90.16(8) . . ?
F3 P1 F5 90.10(8) . . ?
F3 P1 F4 178.66(10) . . ?
F3 P1 F2 89.95(11) . . ?
F3 P1 F1 91.18(11) . . ?
F9 P2 F10 178.43(9) . . ?
F9 P2 F7 89.10(8) . . ?
F11 P2 F9 89.83(7) . . ?
F11 P2 F10 89.60(8) . . ?
F11 P2 F7 89.72(8) . . ?
F12 P2 F9 90.20(7) . . ?
F12 P2 F11 179.25(8) . . ?
F12 P2 F10 90.35(8) . . ?
F12 P2 F8 90.85(8) . . ?
F12 P2 F7 89.54(8) . . ?
F10 P2 F7 89.43(8) . . ?
F8 P2 F9 90.26(7) . . ?
F8 P2 F11 89.90(8) . . ?
F8 P2 F10 91.21(8) . . ?
F8 P2 F7 179.26(9) . . ?
C1 N4 C3 112.19(14) . . ?
C1 N4 C16 122.69(14) . . ?
C3 N4 C16 124.75(15) . . ?
C42 N10 C55 123.35(15) . . ?
C40 N10 C42 112.34(15) . . ?
C40 N10 C55 124.17(15) . . ?
C1 N5 C4 126.88(15) . . ?
C1 N5 C2 111.56(14) . . ?
C2 N5 C4 121.55(15) . . ?
C40 N9 C43 123.41(15) . . ?
C40 N9 C41 112.20(15) . . ?
C41 N9 C43 124.20(15) . . ?
C28 N1 Cu1 124.11(13) . . ?
C28 N1 C32 117.86(16) . . ?
C32 N1 Cu1 118.00(13) . . ?
C77 N6 Cu2 117.46(13) . . ?
C73 N6 Cu2 125.73(13) . . ?
C73 N6 C77 116.69(17) . . ?
C34 N2 Cu1 122.19(13) . . ?
C34 N2 C38 116.91(16) . . ?
C38 N2 Cu1 120.69(13) . . ?
C34 N3 H3 115.7 . . ?
C28 N3 H3 115.7 . . ?
C28 N3 C34 128.55(16) . . ?
C67 N7 Cu2 125.22(14) . . ?
C67 N7 C71 117.40(18) . . ?
C71 N7 Cu2 115.80(14) . . ?
C67 N8 H8A 113.6 . . ?
C67 N8 C73 132.81(17) . . ?
C73 N8 H8A 113.6 . . ?
N4 C1 Cu1 123.50(12) . . ?
N5 C1 Cu1 132.84(13) . . ?
N5 C1 N4 103.01(14) . . ?
N10 C42 H42 126.9 . . ?
C41 C42 N10 106.18(16) . . ?
C41 C42 H42 126.9 . . ?
C30 C29 C28 116.69(17) . . ?
C30 C29 C33 121.75(17) . . ?
C28 C29 C33 121.56(17) . . ?
N10 C40 Cu2 129.91(13) . . ?
N9 C40 Cu2 127.29(13) . . ?
N9 C40 N10 102.67(15) . . ?
N2 C34 N3 120.36(16) . . ?
N2 C34 C35 122.30(17) . . ?
N3 C34 C35 117.33(17) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 111.09(17) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C23 110.45(16) . . ?
C17 C22 C24 112.20(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.37(18) . . ?
C59 C60 C61 120.76(17) . . ?
C59 C60 C55 117.06(18) . . ?
C55 C60 C61 122.17(17) . . ?
C43 C44 C45 116.6(2) . . ?
C43 C44 C49 122.81(18) . . ?
C45 C44 C49 120.45(19) . . ?
N4 C3 H3A 126.8 . . ?
C2 C3 N4 106.33(15) . . ?
C2 C3 H3A 126.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.07(18) . . ?
C36 C35 H35 120.0 . . ?
C4 C9 C13 121.94(16) . . ?
C8 C9 C13 121.15(18) . . ?
C8 C9 C4 116.89(17) . . ?
C56 C64 H64 107.7 . . ?
C56 C64 C65 112.08(17) . . ?
C56 C64 C66 109.98(17) . . ?
C65 C64 H64 107.7 . . ?
C65 C64 C66 111.43(18) . . ?
C66 C64 H64 107.7 . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.01(18) . . ?
C17 C18 H18 119.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.02(18) . . ?
C8 C7 H7 120.0 . . ?
C60 C59 H59 119.4 . . ?
C58 C59 C60 121.23(18) . . ?
C58 C59 H59 119.4 . . ?
C43 C48 C52 121.92(18) . . ?
C47 C48 C43 116.7(2) . . ?
C47 C48 C52 121.3(2) . . ?
N7 C67 N8 120.05(17) . . ?
N7 C67 C68 122.74(18) . . ?
N8 C67 C68 117.21(18) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C75 C74 C73 120.18(18) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.10(18) . . ?
C21 C20 H20 119.4 . . ?
C55 C56 C64 121.77(16) . . ?
C57 C56 C64 120.89(17) . . ?
C57 C56 C55 117.25(17) . . ?
C6 C5 C10 119.91(16) . . ?
C4 C5 C6 117.20(18) . . ?
C4 C5 C10 122.90(16) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.79(18) . . ?
C31 C30 H30 119.6 . . ?
C7 C6 C5 121.11(18) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C35 C36 C39 121.20(18) . . ?
C35 C36 C37 117.62(17) . . ?
C37 C36 C39 121.18(18) . . ?
C44 C43 N9 117.80(17) . . ?
C44 C43 C48 123.72(18) . . ?
C48 C43 N9 118.46(17) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.37(18) . . ?
C57 C58 H58 119.8 . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 111.05(17) . . ?
C26 C25 H25 107.9 . . ?
C21 C25 H25 107.9 . . ?
C21 C25 C27 112.10(17) . . ?
C21 C25 C26 109.76(17) . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C15 111.37(16) . . ?
C9 C13 C14 113.52(17) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 108.84(18) . . ?
C14 C13 H13 107.6 . . ?
N2 C38 H38 118.0 . . ?
N2 C38 C37 124.10(18) . . ?
C37 C38 H38 118.0 . . ?
C67 C68 C72 121.65(19) . . ?
C69 C68 C67 116.60(19) . . ?
C69 C68 C72 121.74(19) . . ?
N6 C77 H77 117.8 . . ?
N6 C77 C76 124.36(19) . . ?
C76 C77 H77 117.8 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(2) . . ?
C47 C46 H46 119.7 . . ?
C60 C61 H61 107.9 . . ?
C60 C61 C63 110.43(18) . . ?
C60 C61 C62 110.94(18) . . ?
C63 C61 H61 107.9 . . ?
C62 C61 H61 107.9 . . ?
C62 C61 C63 111.51(18) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C71 C70 H70 121.1 . . ?
C71 C70 C69 117.7(2) . . ?
C69 C70 H70 121.1 . . ?
C77 C76 H76 120.5 . . ?
C77 C76 C75 119.08(19) . . ?
C75 C76 H76 120.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C49 H49 108.2 . . ?
C44 C49 C50 109.68(18) . . ?
C44 C49 C51 111.44(19) . . ?
C50 C49 H49 108.2 . . ?
C50 C49 C51 110.9(2) . . ?
C51 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C48 C52 H52 107.7 . . ?
C48 C52 C53 113.6(2) . . ?
C54 C52 C48 111.00(19) . . ?
C54 C52 H52 107.7 . . ?
C54 C52 C53 108.9(3) . . ?
C53 C52 H52 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C73 N8 121.23(17) . . ?
N6 C73 C74 121.98(18) . . ?
N8 C73 C74 116.78(17) . . ?
C21 C16 N4 119.13(15) . . ?
C21 C16 C17 123.23(16) . . ?
C17 C16 N4 117.62(16) . . ?
N1 C28 N3 118.73(16) . . ?
N1 C28 C29 123.12(17) . . ?
N3 C28 C29 118.14(16) . . ?
C9 C4 N5 119.08(16) . . ?
C5 C4 N5 117.59(16) . . ?
C5 C4 C9 123.13(17) . . ?
C5 C10 C12 110.76(17) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 111.62(16) . . ?
C12 C10 H10 108.1 . . ?
C11 C10 C12 110.07(17) . . ?
C11 C10 H10 108.1 . . ?
C60 C55 N10 119.01(16) . . ?
C56 C55 N10 117.86(16) . . ?
C56 C55 C60 123.13(17) . . ?
C20 C21 C25 120.69(17) . . ?
C20 C21 C16 117.18(17) . . ?
C16 C21 C25 122.01(16) . . ?
N9 C41 H41 126.7 . . ?
C42 C41 N9 106.61(16) . . ?
C42 C41 H41 126.7 . . ?
C18 C17 C22 120.06(17) . . ?
C18 C17 C16 117.05(17) . . ?
C16 C17 C22 122.85(16) . . ?
N5 C2 H2 126.6 . . ?
C3 C2 N5 106.87(16) . . ?
C3 C2 H2 126.6 . . ?
C74 C75 C76 117.70(19) . . ?
C74 C75 C78 121.8(2) . . ?
C76 C75 C78 120.53(19) . . ?
N1 C32 H32 118.5 . . ?
N1 C32 C31 122.92(18) . . ?
C31 C32 H32 118.5 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 120.92(18) . . ?
C58 C57 H57 119.5 . . ?
N7 C71 C70 123.8(2) . . ?
N7 C71 H71 118.1 . . ?
C70 C71 H71 118.1 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.35(18) . . ?
C32 C31 H31 120.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C68 C69 C70 121.6(2) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.93(18) . . ?
C38 C37 H37 120.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.54(19) . . ?
C7 C8 H8 119.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.519 0.141 0.106 150.3 41.7 ?
2 0.519 0.359 0.606 150.3 41.6 ?
3 0.481 0.641 0.394 150.3 41.6 ?
4 0.481 0.859 0.894 150.3 41.6 ?
5 0.493 0.069 0.444 8.8 0.0 ?
6 0.493 0.431 0.944 8.8 0.0 ?
7 0.507 0.569 0.056 8.8 0.0 ?
8 0.507 0.931 0.556 8.8 0.0 ?

_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_fi_abs_mb_1_289_sec
_database_code_depnum_ccdc_archive 'CCDC 1918545'
loop_
_audit_author_name
_audit_author_address
'Dr. Reza Latifi'
;Oklahoma State University
United States of America
;
_audit_update_record             
;
2019-05-25 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2017-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H64 Cu N4, F6 P'
_chemical_formula_sum            'C57 H64 Cu F6 N4 P'
_chemical_formula_weight         1013.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.29(2)
_cell_length_b                   14.23(2)
_cell_length_c                   22.83(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.63(2)
_cell_angle_gamma                90
_cell_volume                     5162(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.9087.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79683
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.187
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11788
_reflns_number_total             13917
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         13917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.025
_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)+(0.0477P)²+4.6506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22), C10(H10), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C51(H51),
 C53(H53), C44(H44), C42(H42), C20(H20), C19(H19), C18(H18), C3(H3), C2(H2),
 C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C48(H48A,H48B,
 H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_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 0.24382(2) 0.69098(2) 0.29285(2) 0.01795(5) Uani 1 1 d . . . . .
P1 P 0.24788(3) 0.20160(3) 0.48041(2) 0.02342(9) Uani 1 1 d . . . . .
F3 F 0.30354(11) 0.29074(12) 0.47459(7) 0.0718(6) Uani 1 1 d . . . . .
F1 F 0.17946(10) 0.26637(12) 0.50146(8) 0.0643(5) Uani 1 1 d . . . . .
F5 F 0.19842(8) 0.21430(10) 0.41198(5) 0.0447(3) Uani 1 1 d . . . . .
F4 F 0.19138(9) 0.11187(10) 0.48671(7) 0.0510(3) Uani 1 1 d . . . . .
F2 F 0.31457(9) 0.13393(13) 0.46056(7) 0.0587(4) Uani 1 1 d . . . . .
F6 F 0.29700(9) 0.19073(9) 0.54907(5) 0.0421(3) Uani 1 1 d . . . . .
N2 N 0.20446(8) 0.77506(9) 0.21844(5) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.28885(8) 0.83205(9) 0.32877(5) 0.0152(2) Uani 1 1 d . . . . .
N4 N 0.19088(8) 0.50036(9) 0.32158(6) 0.0157(2) Uani 1 1 d . . . . .
N3 N 0.32029(7) 0.52323(8) 0.36216(5) 0.0134(2) Uani 1 1 d . . . . .
C28 C 0.22910(9) 0.86071(10) 0.22485(6) 0.0134(3) Uani 1 1 d . . . . .
C32 C 0.22391(9) 0.94255(10) 0.18435(6) 0.0143(3) Uani 1 1 d . . . . .
C33 C 0.19560(10) 0.95708(11) 0.12334(7) 0.0181(3) Uani 1 1 d . . . . .
H33 H 0.1723 0.9070 0.0975 0.022 Uiso 1 1 calc R . . . .
C34 C 0.20236(10) 1.04913(11) 0.10038(7) 0.0200(3) Uani 1 1 d . . . . .
H34 H 0.1841 1.0594 0.0584 0.024 Uiso 1 1 calc R . . . .
C35 C 0.23438(10) 1.12396(11) 0.13665(7) 0.0194(3) Uani 1 1 d . . . . .
H35 H 0.2373 1.1844 0.1195 0.023 Uiso 1 1 calc R . . . .
C36 C 0.26316(9) 1.11102(10) 0.19971(7) 0.0167(3) Uani 1 1 d . . . . .
C37 C 0.29615(10) 1.18091(11) 0.24309(8) 0.0218(3) Uani 1 1 d . . . . .
H37 H 0.3010 1.2440 0.2306 0.026 Uiso 1 1 calc R . . . .
C38 C 0.32123(11) 1.15795(11) 0.30311(8) 0.0231(3) Uani 1 1 d . . . . .
H38 H 0.3416 1.2064 0.3312 0.028 Uiso 1 1 calc R . . . .
C39 C 0.31772(10) 1.06446(11) 0.32445(7) 0.0184(3) Uani 1 1 d . . . . .
H39 H 0.3360 1.0501 0.3659 0.022 Uiso 1 1 calc R . . . .
C30 C 0.28708(9) 0.99537(10) 0.28320(6) 0.0143(3) Uani 1 1 d . . . . .
C29 C 0.27245(9) 0.89328(10) 0.28698(6) 0.0137(2) Uani 1 1 d . . . . .
C49 C 0.33251(9) 0.86130(10) 0.38798(6) 0.0152(3) Uani 1 1 d . . . . .
C50 C 0.41959(10) 0.84910(11) 0.40330(7) 0.0180(3) Uani 1 1 d . . . . .
C55 C 0.46684(11) 0.82092(13) 0.35634(8) 0.0258(3) Uani 1 1 d . . . . .
H55A H 0.4458 0.7602 0.3391 0.039 Uiso 1 1 calc GR . . . .
H55B H 0.5269 0.8157 0.3747 0.039 Uiso 1 1 calc GR . . . .
H55C H 0.4585 0.8686 0.3246 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.46081(11) 0.86801(12) 0.46252(7) 0.0230(3) Uani 1 1 d . . . . .
H51 H 0.5198 0.8582 0.4743 0.028 Uiso 1 1 calc R . . . .
C52 C 0.41766(11) 0.90090(12) 0.50467(7) 0.0238(3) Uani 1 1 d . . . . .
C53 C 0.33168(11) 0.91781(11) 0.48657(7) 0.0211(3) Uani 1 1 d . . . . .
H53 H 0.3025 0.9438 0.5145 0.025 Uiso 1 1 calc R . . . .
C54 C 0.28705(10) 0.89759(10) 0.42828(6) 0.0172(3) Uani 1 1 d . . . . .
C57 C 0.19394(11) 0.91487(13) 0.40947(8) 0.0260(3) Uani 1 1 d . . . . .
H57A H 0.1733 0.9404 0.4434 0.039 Uiso 1 1 calc GR . . . .
H57B H 0.1650 0.8555 0.3965 0.039 Uiso 1 1 calc GR . . . .
H57C H 0.1828 0.9599 0.3762 0.039 Uiso 1 1 calc GR . . . .
C56 C 0.46372(14) 0.91816(15) 0.56889(8) 0.0367(5) Uani 1 1 d . . . . .
H56A H 0.4587 0.8626 0.5932 0.055 Uiso 1 1 calc GR . . . .
H56B H 0.4390 0.9726 0.5849 0.055 Uiso 1 1 calc GR . . . .
H56C H 0.5233 0.9305 0.5701 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.25852(9) 1.01930(10) 0.22143(6) 0.0138(3) Uani 1 1 d . . . . .
C40 C 0.15646(9) 0.74560(10) 0.16040(6) 0.0143(3) Uani 1 1 d . . . . .
C45 C 0.19803(9) 0.71921(10) 0.11547(6) 0.0162(3) Uani 1 1 d . . . . .
C48 C 0.29252(10) 0.72016(13) 0.12627(7) 0.0239(3) Uani 1 1 d . . . . .
H48A H 0.3133 0.7838 0.1373 0.036 Uiso 1 1 calc GR . . . .
H48B H 0.3099 0.7006 0.0896 0.036 Uiso 1 1 calc GR . . . .
H48C H 0.3160 0.6767 0.1589 0.036 Uiso 1 1 calc GR . . . .
C44 C 0.14871(10) 0.68926(11) 0.06059(7) 0.0195(3) Uani 1 1 d . . . . .
H44 H 0.1755 0.6725 0.0291 0.023 Uiso 1 1 calc R . . . .
C43 C 0.06128(10) 0.68334(11) 0.05087(7) 0.0205(3) Uani 1 1 d . . . . .
C42 C 0.02248(10) 0.71094(11) 0.09673(7) 0.0201(3) Uani 1 1 d . . . . .
H42 H -0.0371 0.7082 0.0903 0.024 Uiso 1 1 calc R . . . .
C41 C 0.06899(9) 0.74262(10) 0.15208(6) 0.0167(3) Uani 1 1 d . . . . .
C46 C 0.02621(10) 0.77338(13) 0.20117(7) 0.0237(3) Uani 1 1 d . . . . .
H46A H 0.0510 0.7400 0.2384 0.036 Uiso 1 1 calc GR . . . .
H46B H -0.0340 0.7589 0.1895 0.036 Uiso 1 1 calc GR . . . .
H46C H 0.0338 0.8412 0.2076 0.036 Uiso 1 1 calc GR . . . .
C47 C 0.00881(12) 0.64465(14) -0.00706(7) 0.0294(4) Uani 1 1 d . . . . .
H47A H 0.0445 0.6353 -0.0360 0.044 Uiso 1 1 calc GR . . . .
H47B H -0.0362 0.6892 -0.0236 0.044 Uiso 1 1 calc GR . . . .
H47C H -0.0159 0.5844 0.0009 0.044 Uiso 1 1 calc GR . . . .
C1 C 0.25256(9) 0.56651(10) 0.32638(6) 0.0130(2) Uani 1 1 d . . . . .
C16 C 0.10462(9) 0.51483(10) 0.29048(7) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.08053(10) 0.48849(11) 0.23010(7) 0.0203(3) Uani 1 1 d . . . . .
C20 C -0.00226(10) 0.50849(13) 0.20062(7) 0.0248(3) Uani 1 1 d . . . . .
H20 H -0.0204 0.4940 0.1592 0.030 Uiso 1 1 calc R . . . .
C19 C -0.05835(10) 0.54918(13) 0.23107(8) 0.0249(3) Uani 1 1 d . . . . .
H19 H -0.1139 0.5636 0.2100 0.030 Uiso 1 1 calc R . . . .
C18 C -0.03380(10) 0.56900(12) 0.29218(8) 0.0225(3) Uani 1 1 d . . . . .
H18 H -0.0734 0.5944 0.3128 0.027 Uiso 1 1 calc R . . . .
C17 C 0.04866(9) 0.55175(11) 0.32326(7) 0.0186(3) Uani 1 1 d . . . . .
C25 C 0.07552(11) 0.56730(14) 0.39061(7) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.1384 0.5687 0.4016 0.032 Uiso 1 1 calc R . . . .
C26 C 0.04352(17) 0.65886(18) 0.41095(11) 0.0481(6) Uani 1 1 d . . . . .
H26A H 0.0644 0.7115 0.3906 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.0636 0.6655 0.4545 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.0181 0.6589 0.4010 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.04535(14) 0.48332(18) 0.42422(9) 0.0417(5) Uani 1 1 d . . . . .
H27A H 0.0634 0.4930 0.4676 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.0699 0.4249 0.4131 0.063 Uiso 1 1 calc GR . . . .
H27C H -0.0162 0.4792 0.4131 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.13974(11) 0.43490(13) 0.19865(8) 0.0258(3) Uani 1 1 d . . . . .
H22 H 0.1957 0.4293 0.2270 0.031 Uiso 1 1 calc R . . . .
C24 C 0.10620(15) 0.33634(15) 0.18195(12) 0.0446(5) Uani 1 1 d . . . . .
H24A H 0.0488 0.3404 0.1575 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.1058 0.3006 0.2186 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.1424 0.3046 0.1590 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.1521(2) 0.48410(18) 0.14223(14) 0.0707(10) Uani 1 1 d . . . . .
H23A H 0.1892 0.4462 0.1231 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.1776 0.5459 0.1528 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.0975 0.4919 0.1143 0.106 Uiso 1 1 calc GR . . . .
C3 C 0.21898(10) 0.41916(11) 0.35352(7) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.1869 0.3644 0.3569 0.025 Uiso 1 1 calc R . . . .
C2 C 0.30089(10) 0.43349(11) 0.37882(7) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.3380 0.3906 0.4033 0.022 Uiso 1 1 calc R . . . .
C4 C 0.40412(9) 0.56150(10) 0.37965(6) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.43147(9) 0.59741(10) 0.43845(6) 0.0167(3) Uani 1 1 d . . . . .
C10 C 0.37528(10) 0.59425(11) 0.48412(7) 0.0187(3) Uani 1 1 d . . . . .
H10 H 0.3518 0.5292 0.4833 0.022 Uiso 1 1 calc R . . . .
C11 C 0.42372(12) 0.61361(13) 0.54852(7) 0.0291(4) Uani 1 1 d . . . . .
H11A H 0.4729 0.5722 0.5583 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.3870 0.6017 0.5765 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.4422 0.6793 0.5520 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.30039(10) 0.66245(11) 0.46949(7) 0.0201(3) Uani 1 1 d . . . . .
H12A H 0.3209 0.7272 0.4758 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.2617 0.6494 0.4958 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.2709 0.6542 0.4275 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.51415(10) 0.63004(11) 0.45392(8) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.5346 0.6565 0.4926 0.028 Uiso 1 1 calc R . . . .
C7 C 0.56719(10) 0.62472(13) 0.41405(8) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.6232 0.6475 0.4257 0.032 Uiso 1 1 calc R . . . .
C6 C 0.53922(10) 0.58647(13) 0.35743(8) 0.0253(3) Uani 1 1 d . . . . .
H6 H 0.5766 0.5824 0.3309 0.030 Uiso 1 1 calc R . . . .
C5 C 0.45672(9) 0.55384(11) 0.33889(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.42842(11) 0.50538(14) 0.27847(7) 0.0271(4) Uani 1 1 d . . . . .
H13 H 0.3656 0.5087 0.2669 0.033 Uiso 1 1 calc R . . . .
C15 C 0.45364(17) 0.40133(15) 0.28380(10) 0.0447(6) Uani 1 1 d . . . . .
H15A H 0.5151 0.3962 0.2952 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.4331 0.3701 0.2451 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.4289 0.3712 0.3145 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.46346(14) 0.55251(16) 0.22855(9) 0.0382(5) Uani 1 1 d . . . . .
H14A H 0.4526 0.6203 0.2285 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.4359 0.5258 0.1896 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.5242 0.5415 0.2356 0.057 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 N2 2.062(2) . ?
Cu1 N1 2.231(3) . ?
Cu1 C1 1.922(3) . ?
P1 F3 1.581(2) . ?
P1 F1 1.599(2) . ?
P1 F5 1.604(2) . ?
P1 F4 1.598(2) . ?
P1 F2 1.590(2) . ?
P1 F6 1.604(2) . ?
N2 C28 1.281(2) . ?
N2 C40 1.446(2) . ?
N1 C29 1.276(2) . ?
N1 C49 1.444(2) . ?
N4 C1 1.363(2) . ?
N4 C16 1.444(3) . ?
N4 C3 1.389(2) . ?
N3 C1 1.367(2) . ?
N3 C2 1.388(2) . ?
N3 C4 1.443(2) . ?
C28 C32 1.478(2) . ?
C28 C29 1.512(3) . ?
C32 C33 1.384(3) . ?
C32 C31 1.421(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.424(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.425(3) . ?
C36 C37 1.423(3) . ?
C36 C31 1.404(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.422(3) . ?
C39 H39 0.9500 . ?
C39 C30 1.377(2) . ?
C30 C29 1.477(3) . ?
C30 C31 1.426(3) . ?
C49 C50 1.396(3) . ?
C49 C54 1.400(2) . ?
C50 C55 1.504(3) . ?
C50 C51 1.398(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.391(3) . ?
C52 C53 1.392(3) . ?
C52 C56 1.514(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(3) . ?
C54 C57 1.503(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C40 C45 1.398(2) . ?
C40 C41 1.396(3) . ?
C45 C48 1.505(3) . ?
C45 C44 1.399(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.395(3) . ?
C43 C42 1.393(3) . ?
C43 C47 1.513(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.398(2) . ?
C41 C46 1.508(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C16 C21 1.399(3) . ?
C16 C17 1.402(2) . ?
C21 C20 1.398(3) . ?
C21 C22 1.526(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(3) . ?
C17 C25 1.520(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.513(3) . ?
C25 C27 1.556(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C24 1.523(3) . ?
C22 C23 1.518(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.348(3) . ?
C2 H2 0.9500 . ?
C4 C9 1.414(3) . ?
C4 C5 1.400(2) . ?
C9 C10 1.531(3) . ?
C9 C8 1.395(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(3) . ?
C10 C12 1.537(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(3) . ?
C5 C13 1.521(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.534(4) . ?
C13 C14 1.536(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 N1 78.40(10) . . ?
C1 Cu1 N2 147.70(5) . . ?
C1 Cu1 N1 133.85(9) . . ?
F3 P1 F1 90.75(15) . . ?
F3 P1 F5 90.16(9) . . ?
F3 P1 F4 179.57(11) . . ?
F3 P1 F2 91.24(15) . . ?
F3 P1 F6 89.25(8) . . ?
F1 P1 F5 89.61(11) . . ?
F1 P1 F6 89.62(11) . . ?
F5 P1 F6 179.02(8) . . ?
F4 P1 F1 88.88(14) . . ?
F4 P1 F5 90.07(9) . . ?
F4 P1 F6 90.52(9) . . ?
F2 P1 F1 177.88(10) . . ?
F2 P1 F5 91.12(11) . . ?
F2 P1 F4 89.12(14) . . ?
F2 P1 F6 89.67(11) . . ?
C28 N2 Cu1 115.12(11) . . ?
C28 N2 C40 118.27(12) . . ?
C40 N2 Cu1 126.54(12) . . ?
C29 N1 Cu1 109.94(13) . . ?
C29 N1 C49 118.87(15) . . ?
C49 N1 Cu1 131.18(9) . . ?
C1 N4 C16 124.19(14) . . ?
C1 N4 C3 112.29(15) . . ?
C3 N4 C16 123.39(13) . . ?
C1 N3 C2 112.05(14) . . ?
C1 N3 C4 125.91(14) . . ?
C2 N3 C4 121.98(12) . . ?
N2 C28 C32 134.76(14) . . ?
N2 C28 C29 117.96(12) . . ?
C32 C28 C29 107.25(15) . . ?
C33 C32 C28 135.12(14) . . ?
C33 C32 C31 119.11(15) . . ?
C31 C32 C28 105.77(16) . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.19(14) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.57(16) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.30(15) . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 127.12(16) . . ?
C31 C36 C35 116.47(14) . . ?
C31 C36 C37 116.42(16) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.67(16) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.41(15) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 121.0 . . ?
C30 C39 C38 117.98(16) . . ?
C30 C39 H39 121.0 . . ?
C39 C30 C29 134.49(15) . . ?
C39 C30 C31 119.79(15) . . ?
C31 C30 C29 105.69(12) . . ?
N1 C29 C28 118.06(15) . . ?
N1 C29 C30 134.79(14) . . ?
C30 C29 C28 107.14(12) . . ?
C50 C49 N1 117.67(14) . . ?
C50 C49 C54 122.40(15) . . ?
C54 C49 N1 119.90(16) . . ?
C49 C50 C55 120.31(15) . . ?
C49 C50 C51 117.74(15) . . ?
C51 C50 C55 121.89(17) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.70(18) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C53 118.72(16) . . ?
C51 C52 C56 120.41(19) . . ?
C53 C52 C56 120.87(17) . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.77(15) . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C57 121.21(15) . . ?
C53 C54 C49 117.48(17) . . ?
C53 C54 C57 121.31(15) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C32 C31 C30 114.01(15) . . ?
C36 C31 C32 123.30(16) . . ?
C36 C31 C30 122.69(13) . . ?
C45 C40 N2 119.91(16) . . ?
C41 C40 N2 117.71(13) . . ?
C41 C40 C45 122.36(14) . . ?
C40 C45 C48 121.29(14) . . ?
C40 C45 C44 117.61(17) . . ?
C44 C45 C48 121.07(14) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.83(15) . . ?
C43 C44 H44 119.1 . . ?
C44 C43 C47 121.54(15) . . ?
C42 C43 C44 118.60(15) . . ?
C42 C43 C47 119.82(18) . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.67(17) . . ?
C41 C42 H42 119.2 . . ?
C40 C41 C42 117.91(14) . . ?
C40 C41 C46 120.89(14) . . ?
C42 C41 C46 121.19(17) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C1 Cu1 127.93(12) . . ?
N4 C1 N3 102.79(15) . . ?
N3 C1 Cu1 129.25(11) . . ?
C21 C16 N4 118.64(14) . . ?
C21 C16 C17 123.46(15) . . ?
C17 C16 N4 117.86(16) . . ?
C16 C21 C22 121.82(15) . . ?
C20 C21 C16 116.92(15) . . ?
C20 C21 C22 121.15(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.96(17) . . ?
C19 C20 H20 119.5 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.60(16) . . ?
C18 C19 H19 119.7 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.44(16) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C25 121.18(15) . . ?
C18 C17 C16 117.38(17) . . ?
C18 C17 C25 121.36(15) . . ?
C17 C25 H25 108.0 . . ?
C17 C25 C27 109.56(17) . . ?
C26 C25 C17 113.17(16) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 110.0(2) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 H22 108.4 . . ?
C24 C22 C21 110.41(17) . . ?
C24 C22 H22 108.4 . . ?
C23 C22 C21 112.57(18) . . ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 108.6(2) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C3 H3 126.8 . . ?
C2 C3 N4 106.31(14) . . ?
C2 C3 H3 126.8 . . ?
N3 C2 H2 126.7 . . ?
C3 C2 N3 106.56(13) . . ?
C3 C2 H2 126.7 . . ?
C9 C4 N3 118.79(13) . . ?
C5 C4 N3 117.80(15) . . ?
C5 C4 C9 123.19(16) . . ?
C4 C9 C10 121.65(15) . . ?
C8 C9 C4 116.54(14) . . ?
C8 C9 C10 121.68(15) . . ?
C9 C10 H10 107.3 . . ?
C9 C10 C11 112.87(17) . . ?
C9 C10 C12 113.43(14) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 108.21(13) . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.40(17) . . ?
C7 C8 H8 119.3 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.60(17) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.78(16) . . ?
C5 C6 H6 119.6 . . ?
C4 C5 C13 122.00(16) . . ?
C6 C5 C4 117.43(16) . . ?
C6 C5 C13 120.41(14) . . ?
C5 C13 H13 107.9 . . ?
C5 C13 C15 110.03(16) . . ?
C5 C13 C14 112.78(18) . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.11(16) . . ?
C14 C13 H13 107.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C28 C32 173.48(14) . . . . ?
Cu1 N2 C28 C29 -8.36(16) . . . . ?
Cu1 N2 C40 C45 -93.17(15) . . . . ?
Cu1 N2 C40 C41 85.32(16) . . . . ?
Cu1 N1 C29 C28 -0.50(16) . . . . ?
Cu1 N1 C29 C30 -179.41(14) . . . . ?
Cu1 N1 C49 C50 82.15(17) . . . . ?
Cu1 N1 C49 C54 -95.87(16) . . . . ?
N2 C28 C32 C33 -5.2(3) . . . . ?
N2 C28 C32 C31 175.64(16) . . . . ?
N2 C28 C29 N1 6.0(2) . . . . ?
N2 C28 C29 C30 -174.84(13) . . . . ?
N2 C40 C45 C48 0.4(2) . . . . ?
N2 C40 C45 C44 178.59(13) . . . . ?
N2 C40 C41 C42 -177.75(13) . . . . ?
N2 C40 C41 C46 2.7(2) . . . . ?
N1 C49 C50 C55 9.4(2) . . . . ?
N1 C49 C50 C51 -173.39(13) . . . . ?
N1 C49 C54 C53 175.02(13) . . . . ?
N1 C49 C54 C57 -5.4(2) . . . . ?
N4 C16 C21 C20 -176.49(14) . . . . ?
N4 C16 C21 C22 7.3(2) . . . . ?
N4 C16 C17 C18 177.50(14) . . . . ?
N4 C16 C17 C25 -5.8(2) . . . . ?
N4 C3 C2 N3 0.59(17) . . . . ?
N3 C4 C9 C10 1.6(2) . . . . ?
N3 C4 C9 C8 177.44(13) . . . . ?
N3 C4 C5 C6 -176.62(14) . . . . ?
N3 C4 C5 C13 -1.2(2) . . . . ?
C28 N2 C40 C45 83.47(18) . . . . ?
C28 N2 C40 C41 -98.04(17) . . . . ?
C28 C32 C33 C34 -179.22(15) . . . . ?
C28 C32 C31 C36 -178.48(13) . . . . ?
C28 C32 C31 C30 0.55(17) . . . . ?
C32 C28 C29 N1 -175.39(13) . . . . ?
C32 C28 C29 C30 3.80(15) . . . . ?
C32 C33 C34 C35 -1.2(2) . . . . ?
C33 C32 C31 C36 2.2(2) . . . . ?
C33 C32 C31 C30 -178.78(13) . . . . ?
C33 C34 C35 C36 0.6(2) . . . . ?
C34 C35 C36 C37 -178.70(16) . . . . ?
C34 C35 C36 C31 1.3(2) . . . . ?
C35 C36 C37 C38 179.59(16) . . . . ?
C35 C36 C31 C32 -2.8(2) . . . . ?
C35 C36 C31 C30 178.30(13) . . . . ?
C36 C37 C38 C39 1.7(3) . . . . ?
C37 C36 C31 C32 177.27(14) . . . . ?
C37 C36 C31 C30 -1.7(2) . . . . ?
C37 C38 C39 C30 -0.8(3) . . . . ?
C38 C39 C30 C29 -178.97(16) . . . . ?
C38 C39 C30 C31 -1.3(2) . . . . ?
C39 C30 C29 N1 -6.5(3) . . . . ?
C39 C30 C29 C28 174.51(16) . . . . ?
C39 C30 C31 C32 -176.44(14) . . . . ?
C39 C30 C31 C36 2.6(2) . . . . ?
C29 N1 C49 C50 -96.16(17) . . . . ?
C29 N1 C49 C54 85.82(18) . . . . ?
C29 C28 C32 C33 176.50(16) . . . . ?
C29 C28 C32 C31 -2.67(15) . . . . ?
C29 C30 C31 C32 1.84(17) . . . . ?
C29 C30 C31 C36 -179.13(13) . . . . ?
C49 N1 C29 C28 178.14(12) . . . . ?
C49 N1 C29 C30 -0.8(3) . . . . ?
C49 C50 C51 C52 -2.1(2) . . . . ?
C50 C49 C54 C53 -2.9(2) . . . . ?
C50 C49 C54 C57 176.63(14) . . . . ?
C50 C51 C52 C53 -1.9(2) . . . . ?
C50 C51 C52 C56 178.30(15) . . . . ?
C55 C50 C51 C52 175.05(15) . . . . ?
C51 C52 C53 C54 3.7(2) . . . . ?
C52 C53 C54 C49 -1.3(2) . . . . ?
C52 C53 C54 C57 179.13(15) . . . . ?
C54 C49 C50 C55 -172.61(14) . . . . ?
C54 C49 C50 C51 4.6(2) . . . . ?
C56 C52 C53 C54 -176.53(15) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C31 C36 C37 C38 -0.4(2) . . . . ?
C31 C30 C29 N1 175.60(16) . . . . ?
C31 C30 C29 C28 -3.40(15) . . . . ?
C40 N2 C28 C32 -3.5(2) . . . . ?
C40 N2 C28 C29 174.63(12) . . . . ?
C40 C45 C44 C43 -1.6(2) . . . . ?
C45 C40 C41 C42 0.7(2) . . . . ?
C45 C40 C41 C46 -178.82(14) . . . . ?
C45 C44 C43 C42 2.0(2) . . . . ?
C45 C44 C43 C47 -175.77(15) . . . . ?
C48 C45 C44 C43 176.64(15) . . . . ?
C44 C43 C42 C41 -1.1(2) . . . . ?
C43 C42 C41 C40 -0.2(2) . . . . ?
C43 C42 C41 C46 179.29(15) . . . . ?
C41 C40 C45 C48 -178.03(14) . . . . ?
C41 C40 C45 C44 0.2(2) . . . . ?
C47 C43 C42 C41 176.74(15) . . . . ?
C1 N4 C16 C21 92.98(19) . . . . ?
C1 N4 C16 C17 -89.18(19) . . . . ?
C1 N4 C3 C2 -0.65(18) . . . . ?
C1 N3 C2 C3 -0.37(18) . . . . ?
C1 N3 C4 C9 103.65(18) . . . . ?
C1 N3 C4 C5 -81.6(2) . . . . ?
C16 N4 C1 Cu1 -1.9(2) . . . . ?
C16 N4 C1 N3 176.32(13) . . . . ?
C16 N4 C3 C2 -176.60(14) . . . . ?
C16 C21 C20 C19 -2.5(2) . . . . ?
C16 C21 C22 C24 113.5(2) . . . . ?
C16 C21 C22 C23 -125.0(2) . . . . ?
C16 C17 C25 C26 138.65(18) . . . . ?
C16 C17 C25 C27 -98.2(2) . . . . ?
C21 C16 C17 C18 -4.8(2) . . . . ?
C21 C16 C17 C25 171.96(15) . . . . ?
C21 C20 C19 C18 -1.5(3) . . . . ?
C20 C21 C22 C24 -62.6(2) . . . . ?
C20 C21 C22 C23 59.0(3) . . . . ?
C20 C19 C18 C17 2.6(3) . . . . ?
C19 C18 C17 C16 0.4(2) . . . . ?
C19 C18 C17 C25 -176.30(16) . . . . ?
C18 C17 C25 C26 -44.7(2) . . . . ?
C18 C17 C25 C27 78.4(2) . . . . ?
C17 C16 C21 C20 5.8(2) . . . . ?
C17 C16 C21 C22 -170.45(15) . . . . ?
C22 C21 C20 C19 173.74(16) . . . . ?
C3 N4 C1 Cu1 -177.77(11) . . . . ?
C3 N4 C1 N3 0.41(16) . . . . ?
C3 N4 C16 C21 -91.6(2) . . . . ?
C3 N4 C16 C17 86.3(2) . . . . ?
C2 N3 C1 Cu1 178.12(11) . . . . ?
C2 N3 C1 N4 -0.03(16) . . . . ?
C2 N3 C4 C9 -79.18(19) . . . . ?
C2 N3 C4 C5 95.54(19) . . . . ?
C4 N3 C1 Cu1 -4.5(2) . . . . ?
C4 N3 C1 N4 177.38(13) . . . . ?
C4 N3 C2 C3 -177.89(13) . . . . ?
C4 C9 C10 C11 165.70(14) . . . . ?
C4 C9 C10 C12 -70.8(2) . . . . ?
C4 C9 C8 C7 -1.9(2) . . . . ?
C4 C5 C13 C15 -92.4(2) . . . . ?
C4 C5 C13 C14 144.26(16) . . . . ?
C9 C4 C5 C6 -2.1(2) . . . . ?
C9 C4 C5 C13 173.28(15) . . . . ?
C9 C8 C7 C6 -0.1(3) . . . . ?
C10 C9 C8 C7 173.99(15) . . . . ?
C8 C9 C10 C11 -9.9(2) . . . . ?
C8 C9 C10 C12 113.59(18) . . . . ?
C8 C7 C6 C5 1.0(3) . . . . ?
C7 C6 C5 C4 0.1(3) . . . . ?
C7 C6 C5 C13 -175.45(17) . . . . ?
C6 C5 C13 C15 82.9(2) . . . . ?
C6 C5 C13 C14 -40.4(2) . . . . ?
C5 C4 C9 C10 -172.83(14) . . . . ?
C5 C4 C9 C8 3.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kg_i_73_abs_fi_r75
_database_code_depnum_ccdc_archive 'CCDC 1866344'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_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         'C39 H49 Cu N5, F6 P, 0.5(C2 H3 N)'
_chemical_formula_sum            'C40 H50.50 Cu F6 N5.50 P'
_chemical_formula_weight         816.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2600(10)
_cell_length_b                   28.112(3)
_cell_length_c                   12.5861(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.1110(10)
_cell_angle_gamma                90
_cell_volume                     3981.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8451.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.449
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8336
_reflns_number_total             9866
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.064
_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)+(0.0371P)²+4.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N6(0.5) C40(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C25(H25), C22(H22)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C32(H32), C30(H30), C29(H29), C36(H36), C37(H37), C38(H38), C3(H3A),
 C2(H2), C8(H8), C7(H7), C6(H6), C20(H20), C19(H19), C18(H18)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C)
;
_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 0.45085(2) 0.40122(2) 0.38767(2) 0.01432(6) Uani 1 1 d . . . . .
P1 P 0.44556(4) 0.11020(2) 0.34207(4) 0.02072(11) Uani 1 1 d . . . . .
F2 F 0.54208(13) 0.07066(6) 0.32223(13) 0.0460(4) Uani 1 1 d . . . . .
F3 F 0.45719(13) 0.12914(6) 0.22347(11) 0.0436(4) Uani 1 1 d . . . . .
F4 F 0.43074(13) 0.09142(5) 0.46018(11) 0.0370(3) Uani 1 1 d . . . . .
F1 F 0.34816(12) 0.15028(5) 0.36245(13) 0.0407(4) Uani 1 1 d . . . . .
F6 F 0.34097(12) 0.07490(5) 0.30083(11) 0.0341(3) Uani 1 1 d . . . . .
F5 F 0.54772(12) 0.14647(5) 0.38167(12) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.48504(14) 0.45675(5) 0.29009(13) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.31093(14) 0.49754(6) 0.33913(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.2501 0.5127 0.3092 0.022 Uiso 1 1 calc R . . . .
N2 N 0.36220(15) 0.44692(6) 0.48275(13) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.43716(13) 0.30041(5) 0.45470(11) 0.0114(3) Uani 1 1 d . . . . .
N4 N 0.50587(13) 0.30742(5) 0.30006(11) 0.0123(3) Uani 1 1 d . . . . .
C32 C 0.58097(17) 0.45538(7) 0.22813(15) 0.0185(4) Uani 1 1 d . . . . .
H32 H 0.6361 0.4302 0.2398 0.022 Uiso 1 1 calc R . . . .
C31 C 0.60450(17) 0.48778(7) 0.14962(15) 0.0182(4) Uani 1 1 d . . . . .
C33 C 0.71623(18) 0.48525(8) 0.08844(17) 0.0244(4) Uani 1 1 d . . . . .
H33A H 0.7664 0.5129 0.1060 0.037 Uiso 1 1 calc GR . . . .
H33B H 0.6959 0.4852 0.0121 0.037 Uiso 1 1 calc GR . . . .
H33C H 0.7594 0.4560 0.1073 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.51979(18) 0.52350(7) 0.13229(16) 0.0208(4) Uani 1 1 d . . . . .
H30 H 0.5295 0.5459 0.0768 0.025 Uiso 1 1 calc R . . . .
C29 C 0.42258(18) 0.52648(7) 0.19473(15) 0.0192(4) Uani 1 1 d . . . . .
H29 H 0.3654 0.5510 0.1833 0.023 Uiso 1 1 calc R . . . .
C28 C 0.40901(17) 0.49285(6) 0.27568(15) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.29406(16) 0.48201(6) 0.44236(15) 0.0158(4) Uani 1 1 d . . . . .
C35 C 0.20347(17) 0.50409(7) 0.49982(16) 0.0184(4) Uani 1 1 d . . . . .
C39 C 0.12589(18) 0.54229(7) 0.45114(18) 0.0245(4) Uani 1 1 d . . . . .
H39A H 0.0668 0.5521 0.5020 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.0852 0.5300 0.3866 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.1749 0.5697 0.4329 0.037 Uiso 1 1 calc GR . . . .
C36 C 0.18925(18) 0.48861(7) 0.60231(16) 0.0220(4) Uani 1 1 d . . . . .
H36 H 0.1290 0.5023 0.6434 0.026 Uiso 1 1 calc R . . . .
C37 C 0.26159(19) 0.45327(7) 0.64655(16) 0.0225(4) Uani 1 1 d . . . . .
H37 H 0.2527 0.4430 0.7177 0.027 Uiso 1 1 calc R . . . .
C38 C 0.34620(19) 0.43368(7) 0.58449(16) 0.0211(4) Uani 1 1 d . . . . .
H38 H 0.3962 0.4096 0.6144 0.025 Uiso 1 1 calc R . . . .
C1 C 0.46767(15) 0.33400(6) 0.38252(13) 0.0117(3) Uani 1 1 d . . . . .
C3 C 0.45538(16) 0.25467(6) 0.41802(14) 0.0147(3) Uani 1 1 d . . . . .
H3A H 0.4403 0.2259 0.4547 0.018 Uiso 1 1 calc R . . . .
C2 C 0.49860(16) 0.25899(6) 0.32028(14) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.5199 0.2339 0.2742 0.018 Uiso 1 1 calc R . . . .
C4 C 0.54367(16) 0.32737(6) 0.20106(13) 0.0126(3) Uani 1 1 d . . . . .
C9 C 0.66613(16) 0.33237(6) 0.18634(14) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.75811(17) 0.31768(7) 0.27110(15) 0.0189(4) Uani 1 1 d . . . . .
H13 H 0.7244 0.2903 0.3109 0.023 Uiso 1 1 calc R . . . .
C15 C 0.7828(2) 0.35764(9) 0.35082(18) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.8198 0.3845 0.3149 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.8365 0.3461 0.4082 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.7079 0.3680 0.3806 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.87341(19) 0.30082(8) 0.22400(18) 0.0284(5) Uani 1 1 d . . . . .
H14A H 0.8556 0.2770 0.1689 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.9247 0.2867 0.2802 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.9142 0.3279 0.1927 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.69973(17) 0.35182(7) 0.09003(15) 0.0179(4) Uani 1 1 d . . . . .
H8 H 0.7817 0.3557 0.0770 0.021 Uiso 1 1 calc R . . . .
C7 C 0.61546(18) 0.36554(7) 0.01294(15) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.6400 0.3791 -0.0518 0.023 Uiso 1 1 calc R . . . .
C6 C 0.49596(18) 0.35953(7) 0.02989(14) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.4391 0.3690 -0.0236 0.022 Uiso 1 1 calc R . . . .
C5 C 0.45718(17) 0.33976(7) 0.12431(14) 0.0162(4) Uani 1 1 d . . . . .
C10 C 0.32517(17) 0.33147(8) 0.13734(16) 0.0233(4) Uani 1 1 d . . . . .
H10 H 0.3147 0.3168 0.2087 0.028 Uiso 1 1 calc R . . . .
C12 C 0.2561(2) 0.37798(10) 0.1333(3) 0.0438(7) Uani 1 1 d . . . . .
H12A H 0.2864 0.3991 0.1899 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.1717 0.3715 0.1431 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.2657 0.3933 0.0641 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.2770(2) 0.29657(10) 0.05284(18) 0.0381(6) Uani 1 1 d . . . . .
H11A H 0.2903 0.3095 -0.0181 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.1917 0.2919 0.0614 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.3183 0.2660 0.0611 0.057 Uiso 1 1 calc GR . . . .
C16 C 0.38915(16) 0.31107(6) 0.55711(13) 0.0121(3) Uani 1 1 d . . . . .
C21 C 0.46818(16) 0.31645(6) 0.64465(14) 0.0138(3) Uani 1 1 d . . . . .
C25 C 0.60151(16) 0.31173(7) 0.63573(14) 0.0156(3) Uani 1 1 d . . . . .
H25 H 0.6169 0.2945 0.5680 0.019 Uiso 1 1 calc R . . . .
C26 C 0.65874(19) 0.36082(7) 0.62989(18) 0.0251(4) Uani 1 1 d . . . . .
H26A H 0.6230 0.3785 0.5697 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.7443 0.3573 0.6203 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.6457 0.3782 0.6959 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.65838(18) 0.28299(7) 0.72790(16) 0.0213(4) Uani 1 1 d . . . . .
H27A H 0.6470 0.2998 0.7950 0.032 Uiso 1 1 calc GR . . . .
H27B H 0.7436 0.2793 0.7169 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.6209 0.2516 0.7307 0.032 Uiso 1 1 calc GR . . . .
C20 C 0.41980(17) 0.32809(7) 0.74189(15) 0.0187(4) Uani 1 1 d . . . . .
H20 H 0.4707 0.3320 0.8031 0.022 Uiso 1 1 calc R . . . .
C19 C 0.29828(18) 0.33406(7) 0.74999(15) 0.0209(4) Uani 1 1 d . . . . .
H19 H 0.2669 0.3428 0.8162 0.025 Uiso 1 1 calc R . . . .
C18 C 0.22250(17) 0.32738(7) 0.66251(15) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.1393 0.3312 0.6696 0.022 Uiso 1 1 calc R . . . .
C17 C 0.26598(16) 0.31513(7) 0.56382(14) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.18038(16) 0.30774(7) 0.46931(15) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.2250 0.2921 0.4116 0.022 Uiso 1 1 calc R . . . .
C24 C 0.07790(19) 0.27492(8) 0.49746(18) 0.0273(5) Uani 1 1 d . . . . .
H24A H 0.1099 0.2454 0.5284 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.0300 0.2675 0.4330 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.0281 0.2908 0.5490 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.1336(2) 0.35538(9) 0.4271(2) 0.0333(5) Uani 1 1 d . . . . .
H23A H 0.0911 0.3718 0.4830 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.0792 0.3499 0.3657 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.2003 0.3751 0.4055 0.050 Uiso 1 1 calc GR . . . .
N6 N 0.5057(4) 0.05916(14) 0.7687(3) 0.0358(10) Uani 0.5 1 d . . P A 1
C40 C 0.5372(3) 0.04383(13) 0.6925(3) 0.0206(8) Uani 0.5 1 d . . P A 1
C41 C 0.5862(5) 0.02500(15) 0.5956(3) 0.0316(11) Uani 0.5 1 d . . P A 1
H41A H 0.5860 0.0500 0.5412 0.047 Uiso 0.5 1 calc GR . P A 1
H41B H 0.5378 -0.0019 0.5698 0.047 Uiso 0.5 1 calc GR . P A 1
H41C H 0.6679 0.0143 0.6105 0.047 Uiso 0.5 1 calc GR . P A 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 N1 2.0319(16) . ?
Cu1 N2 2.0413(16) . ?
Cu1 C1 1.9005(17) . ?
P1 F2 1.5808(14) . ?
P1 F3 1.5947(14) . ?
P1 F4 1.5921(14) . ?
P1 F1 1.5997(14) . ?
P1 F6 1.6111(14) . ?
P1 F5 1.6030(15) . ?
N1 C32 1.356(2) . ?
N1 C28 1.336(2) . ?
N3 H3 0.8800 . ?
N3 C28 1.393(2) . ?
N3 C34 1.390(2) . ?
N2 C34 1.338(2) . ?
N2 C38 1.352(2) . ?
N5 C1 1.363(2) . ?
N5 C3 1.384(2) . ?
N5 C16 1.447(2) . ?
N4 C1 1.361(2) . ?
N4 C2 1.388(2) . ?
N4 C4 1.445(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(3) . ?
C31 C33 1.501(3) . ?
C31 C30 1.396(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.402(3) . ?
C34 C35 1.415(3) . ?
C35 C39 1.501(3) . ?
C35 C36 1.376(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(3) . ?
C38 H38 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C2 1.345(3) . ?
C2 H2 0.9500 . ?
C4 C9 1.405(2) . ?
C4 C5 1.390(3) . ?
C9 C13 1.517(3) . ?
C9 C8 1.395(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.525(3) . ?
C13 C14 1.523(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(3) . ?
C5 C10 1.519(3) . ?
C10 H10 1.0000 . ?
C10 C12 1.521(3) . ?
C10 C11 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 C21 1.399(2) . ?
C16 C17 1.397(2) . ?
C21 C25 1.515(2) . ?
C21 C20 1.397(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(3) . ?
C25 C27 1.534(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(3) . ?
C17 C22 1.517(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.529(3) . ?
C22 C23 1.527(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N6 C40 1.121(5) . ?
C40 C41 1.457(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N1 Cu1 N2 88.76(6) . . ?
C1 Cu1 N1 136.22(7) . . ?
C1 Cu1 N2 134.21(7) . . ?
F2 P1 F3 90.36(9) . . ?
F2 P1 F4 90.61(9) . . ?
F2 P1 F1 179.81(11) . . ?
F2 P1 F6 90.85(8) . . ?
F2 P1 F5 90.38(9) . . ?
F3 P1 F1 89.73(9) . . ?
F3 P1 F6 89.33(8) . . ?
F3 P1 F5 89.77(8) . . ?
F4 P1 F3 178.69(9) . . ?
F4 P1 F1 89.29(8) . . ?
F4 P1 F6 89.78(8) . . ?
F4 P1 F5 91.10(8) . . ?
F1 P1 F6 89.32(8) . . ?
F1 P1 F5 89.45(8) . . ?
F5 P1 F6 178.48(9) . . ?
C32 N1 Cu1 119.89(12) . . ?
C28 N1 Cu1 122.08(13) . . ?
C28 N1 C32 117.63(16) . . ?
C28 N3 H3 114.9 . . ?
C34 N3 H3 114.9 . . ?
C34 N3 C28 130.14(16) . . ?
C34 N2 Cu1 121.81(13) . . ?
C34 N2 C38 117.91(16) . . ?
C38 N2 Cu1 117.84(13) . . ?
C1 N5 C3 112.16(14) . . ?
C1 N5 C16 124.17(14) . . ?
C3 N5 C16 123.66(14) . . ?
C1 N4 C2 112.10(14) . . ?
C1 N4 C4 123.76(15) . . ?
C2 N4 C4 124.07(15) . . ?
N1 C32 H32 117.5 . . ?
N1 C32 C31 124.91(18) . . ?
C31 C32 H32 117.5 . . ?
C32 C31 C33 121.60(18) . . ?
C32 C31 C30 116.07(17) . . ?
C30 C31 C33 122.32(18) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.58(18) . . ?
C29 C30 H30 119.7 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 119.01(18) . . ?
C28 C29 H29 120.5 . . ?
N1 C28 N3 120.79(16) . . ?
N1 C28 C29 121.62(17) . . ?
N3 C28 C29 117.56(17) . . ?
N3 C34 C35 117.76(17) . . ?
N2 C34 N3 119.35(16) . . ?
N2 C34 C35 122.89(17) . . ?
C34 C35 C39 121.66(18) . . ?
C36 C35 C34 116.82(18) . . ?
C36 C35 C39 121.52(18) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.03(18) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 117.98(19) . . ?
C38 C37 H37 121.0 . . ?
N2 C38 C37 123.32(19) . . ?
N2 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N5 C1 Cu1 129.66(13) . . ?
N4 C1 Cu1 127.33(13) . . ?
N4 C1 N5 102.85(14) . . ?
N5 C3 H3A 126.7 . . ?
C2 C3 N5 106.51(15) . . ?
C2 C3 H3A 126.7 . . ?
N4 C2 H2 126.8 . . ?
C3 C2 N4 106.39(15) . . ?
C3 C2 H2 126.8 . . ?
C9 C4 N4 118.31(15) . . ?
C5 C4 N4 118.38(15) . . ?
C5 C4 C9 123.30(16) . . ?
C4 C9 C13 121.88(16) . . ?
C8 C9 C4 116.92(17) . . ?
C8 C9 C13 121.20(17) . . ?
C9 C13 H13 107.5 . . ?
C9 C13 C15 111.42(16) . . ?
C9 C13 C14 112.39(16) . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 110.39(17) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.11(17) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.24(17) . . ?
C6 C7 H7 119.9 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.16(18) . . ?
C5 C6 H6 119.4 . . ?
C4 C5 C6 117.25(17) . . ?
C4 C5 C10 123.34(16) . . ?
C6 C5 C10 119.39(17) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C12 111.43(18) . . ?
C5 C10 C11 110.24(18) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 111.1(2) . . ?
C11 C10 H10 108.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C16 N5 118.44(15) . . ?
C17 C16 N5 118.35(15) . . ?
C17 C16 C21 123.21(16) . . ?
C16 C21 C25 122.37(15) . . ?
C20 C21 C16 117.27(17) . . ?
C20 C21 C25 120.33(16) . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 110.22(16) . . ?
C21 C25 C27 112.16(15) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 110.33(16) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.72(18) . . ?
C19 C20 H20 119.6 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.51(17) . . ?
C18 C19 H19 119.7 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.11(17) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 C22 123.00(16) . . ?
C18 C17 C16 117.11(17) . . ?
C18 C17 C22 119.88(17) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C24 111.34(16) . . ?
C17 C22 C23 110.72(17) . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.84(17) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C40 C41 176.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C32 C31 171.24(15) . . . . ?
Cu1 N1 C28 N3 9.7(2) . . . . ?
Cu1 N1 C28 C29 -168.40(14) . . . . ?
Cu1 N2 C34 N3 -20.2(2) . . . . ?
Cu1 N2 C34 C35 159.07(14) . . . . ?
Cu1 N2 C38 C37 -160.44(16) . . . . ?
N1 C32 C31 C33 176.64(18) . . . . ?
N1 C32 C31 C30 -2.0(3) . . . . ?
N3 C34 C35 C39 1.3(3) . . . . ?
N3 C34 C35 C36 -179.20(17) . . . . ?
N2 C34 C35 C39 -178.00(18) . . . . ?
N2 C34 C35 C36 1.5(3) . . . . ?
N5 C3 C2 N4 0.2(2) . . . . ?
N5 C16 C21 C25 0.3(3) . . . . ?
N5 C16 C21 C20 178.19(16) . . . . ?
N5 C16 C17 C18 -177.39(16) . . . . ?
N5 C16 C17 C22 1.5(3) . . . . ?
N4 C4 C9 C13 -0.3(3) . . . . ?
N4 C4 C9 C8 -179.89(16) . . . . ?
N4 C4 C5 C6 179.21(16) . . . . ?
N4 C4 C5 C10 -2.7(3) . . . . ?
C32 N1 C28 N3 -177.57(17) . . . . ?
C32 N1 C28 C29 4.3(3) . . . . ?
C32 C31 C30 C29 3.0(3) . . . . ?
C31 C30 C29 C28 -0.6(3) . . . . ?
C33 C31 C30 C29 -175.60(19) . . . . ?
C30 C29 C28 N1 -3.3(3) . . . . ?
C30 C29 C28 N3 178.54(18) . . . . ?
C28 N1 C32 C31 -1.7(3) . . . . ?
C28 N3 C34 N2 -20.6(3) . . . . ?
C28 N3 C34 C35 160.06(19) . . . . ?
C34 N3 C28 N1 26.7(3) . . . . ?
C34 N3 C28 C29 -155.09(19) . . . . ?
C34 N2 C38 C37 2.2(3) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C39 C35 C36 C37 -179.95(19) . . . . ?
C36 C37 C38 N2 -0.3(3) . . . . ?
C38 N2 C34 N3 177.90(17) . . . . ?
C38 N2 C34 C35 -2.8(3) . . . . ?
C1 N5 C3 C2 0.1(2) . . . . ?
C1 N5 C16 C21 -91.1(2) . . . . ?
C1 N5 C16 C17 89.4(2) . . . . ?
C1 N4 C2 C3 -0.3(2) . . . . ?
C1 N4 C4 C9 99.5(2) . . . . ?
C1 N4 C4 C5 -81.7(2) . . . . ?
C3 N5 C1 Cu1 175.30(13) . . . . ?
C3 N5 C1 N4 -0.24(19) . . . . ?
C3 N5 C16 C21 90.1(2) . . . . ?
C3 N5 C16 C17 -89.4(2) . . . . ?
C2 N4 C1 Cu1 -175.34(13) . . . . ?
C2 N4 C1 N5 0.34(19) . . . . ?
C2 N4 C4 C9 -83.8(2) . . . . ?
C2 N4 C4 C5 94.9(2) . . . . ?
C4 N4 C1 Cu1 1.7(2) . . . . ?
C4 N4 C1 N5 177.34(15) . . . . ?
C4 N4 C2 C3 -177.31(16) . . . . ?
C4 C9 C13 C15 -86.4(2) . . . . ?
C4 C9 C13 C14 149.15(18) . . . . ?
C4 C9 C8 C7 0.1(3) . . . . ?
C4 C5 C10 C12 119.4(2) . . . . ?
C4 C5 C10 C11 -116.8(2) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
C9 C4 C5 C10 175.98(18) . . . . ?
C9 C8 C7 C6 -0.9(3) . . . . ?
C13 C9 C8 C7 -179.54(17) . . . . ?
C8 C9 C13 C15 93.3(2) . . . . ?
C8 C9 C13 C14 -31.2(3) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C7 C6 C5 C4 1.3(3) . . . . ?
C7 C6 C5 C10 -176.90(18) . . . . ?
C6 C5 C10 C12 -62.5(3) . . . . ?
C6 C5 C10 C11 61.3(2) . . . . ?
C5 C4 C9 C13 -178.91(17) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
C16 N5 C1 Cu1 -3.6(3) . . . . ?
C16 N5 C1 N4 -179.16(15) . . . . ?
C16 N5 C3 C2 178.98(16) . . . . ?
C16 C21 C25 C26 99.6(2) . . . . ?
C16 C21 C25 C27 -137.04(18) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C16 C17 C22 C24 132.31(19) . . . . ?
C16 C17 C22 C23 -103.9(2) . . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C21 C16 C17 C22 -178.03(17) . . . . ?
C21 C20 C19 C18 1.7(3) . . . . ?
C25 C21 C20 C19 177.81(18) . . . . ?
C20 C21 C25 C26 -78.2(2) . . . . ?
C20 C21 C25 C27 45.1(2) . . . . ?
C20 C19 C18 C17 -0.8(3) . . . . ?
C19 C18 C17 C16 -1.5(3) . . . . ?
C19 C18 C17 C22 179.64(18) . . . . ?
C18 C17 C22 C24 -48.9(2) . . . . ?
C18 C17 C22 C23 74.9(2) . . . . ?
C17 C16 C21 C25 179.77(17) . . . . ?
C17 C16 C21 C20 -2.3(3) . . . . ?

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

data_kg_1_75_fi_abs_r75
_database_code_depnum_ccdc_archive 'CCDC 1866337'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_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         'C39 H49 Cu N5, F6 P'
_chemical_formula_sum            'C39 H49 Cu F6 N5 P'
_chemical_formula_weight         796.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.788(3)
_cell_length_b                   10.7257(15)
_cell_length_c                   19.777(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.029(2)
_cell_angle_gamma                90
_cell_volume                     3849.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.6519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.737
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7926
_reflns_number_total             9548
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+3.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 \\sim C37-C39 \\sim C37A-C38A \\sim C37A-C39A
 with sigma of 0.02
3. Others
 Fixed Sof: C37(0.5) H37(0.5) C37A(0.5) H37A(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 H39C(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C25(H25), C34(H34), C37(H37), C37A(H37A)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C30(H30), C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F)
;
_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 0.25359(2) 0.33314(2) 0.55591(2) 0.01886(7) Uani 1 1 d . . . . .
N2 N 0.14758(9) 0.37084(15) 0.50432(8) 0.0196(3) Uani 1 1 d . . . . .
N3 N 0.19040(9) 0.48843(16) 0.42071(8) 0.0247(4) Uani 1 1 d . . . . .
H3 H 0.1833 0.4949 0.3751 0.030 Uiso 1 1 calc R . . . .
N1 N 0.28317(8) 0.50117(14) 0.52594(8) 0.0183(3) Uani 1 1 d . . . . .
N5 N 0.30687(8) 0.08275(14) 0.55167(8) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.34662(8) 0.15247(13) 0.65569(8) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.13397(11) 0.42810(17) 0.44202(10) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.25561(10) 0.53965(17) 0.45996(10) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.29157(11) 0.63016(18) 0.42807(10) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.35445(11) 0.68299(19) 0.46949(11) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.3802 0.7437 0.4500 0.029 Uiso 1 1 calc R . . . .
C5 C 0.38116(11) 0.64917(18) 0.53954(11) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.4234 0.6884 0.5686 0.029 Uiso 1 1 calc R . . . .
C6 C 0.34456(10) 0.55764(18) 0.56506(10) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.3631 0.5325 0.6124 0.026 Uiso 1 1 calc R . . . .
C7 C 0.26183(13) 0.6660(2) 0.35258(11) 0.0319(5) Uani 1 1 d . . . . .
H7A H 0.2570 0.5912 0.3232 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.2957 0.7248 0.3392 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.2134 0.7052 0.3461 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.06426(13) 0.4286(2) 0.39502(13) 0.0383(6) Uani 1 1 d . . . . .
H8 H 0.0570 0.4646 0.3498 0.046 Uiso 1 1 calc R . . . .
C9 C 0.00656(13) 0.3762(2) 0.41530(16) 0.0485(7) Uani 1 1 d . . . . .
H9 H -0.0414 0.3755 0.3842 0.058 Uiso 1 1 calc R . . . .
C10 C 0.01877(12) 0.3238(2) 0.48189(14) 0.0360(5) Uani 1 1 d . . . . .
H10 H -0.0211 0.2909 0.4976 0.043 Uiso 1 1 calc R . . . .
C11 C 0.08956(11) 0.32063(17) 0.52448(11) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.10691(13) 0.2601(2) 0.59464(11) 0.0306(5) Uani 1 1 d . . . . .
H12A H 0.1390 0.1880 0.5948 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.0611 0.2326 0.6050 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.1321 0.3200 0.6303 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.30515(10) 0.18603(17) 0.59109(9) 0.0173(3) Uani 1 1 d . . . . .
C14 C 0.34798(10) -0.01222(17) 0.59062(9) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.3568 -0.0925 0.5742 0.023 Uiso 1 1 calc R . . . .
C15 C 0.37302(10) 0.03152(16) 0.65636(10) 0.0190(4) Uani 1 1 d . . . . .
H15 H 0.4028 -0.0118 0.6954 0.023 Uiso 1 1 calc R . . . .
C16 C 0.36751(10) 0.23821(16) 0.71382(9) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.43168(11) 0.30970(17) 0.72009(10) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.48225(11) 0.2916(2) 0.67204(11) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.4518 0.2602 0.6260 0.032 Uiso 1 1 calc R . . . .
C19 C 0.52058(12) 0.4115(2) 0.65861(14) 0.0357(5) Uani 1 1 d . . . . .
H19A H 0.4840 0.4783 0.6451 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.5446 0.3974 0.6208 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.5576 0.4356 0.7013 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.54080(15) 0.1937(2) 0.70213(17) 0.0441(6) Uani 1 1 d . . . . .
H20A H 0.5726 0.2238 0.7465 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.5706 0.1784 0.6690 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.5168 0.1160 0.7102 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.44940(12) 0.39540(18) 0.77475(11) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.4927 0.4445 0.7811 0.033 Uiso 1 1 calc R . . . .
C22 C 0.40483(13) 0.41006(19) 0.82008(11) 0.0287(4) Uani 1 1 d . . . . .
H22 H 0.4167 0.4715 0.8558 0.034 Uiso 1 1 calc R . . . .
C23 C 0.34331(12) 0.33627(18) 0.81373(10) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.3138 0.3466 0.8457 0.030 Uiso 1 1 calc R . . . .
C24 C 0.32383(10) 0.24643(17) 0.76090(9) 0.0189(4) Uani 1 1 d . . . . .
C25 C 0.26061(11) 0.15656(18) 0.75893(10) 0.0217(4) Uani 1 1 d . . . . .
H25 H 0.2427 0.1238 0.7101 0.026 Uiso 1 1 calc R . . . .
C26 C 0.29012(12) 0.04609(19) 0.80786(11) 0.0278(4) Uani 1 1 d . . . . .
H26A H 0.3307 0.0062 0.7934 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.2505 -0.0146 0.8053 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.3079 0.0763 0.8561 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.19537(12) 0.2155(2) 0.77980(11) 0.0294(4) Uani 1 1 d . . . . .
H27A H 0.2101 0.2372 0.8296 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.1544 0.1561 0.7712 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.1798 0.2910 0.7520 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.27475(10) 0.07603(19) 0.47695(9) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.31244(13) 0.1328(3) 0.43238(11) 0.0394(6) Uani 1 1 d . . . . .
C30 C 0.28215(15) 0.1198(3) 0.36059(12) 0.0471(7) Uani 1 1 d . . . . .
H30 H 0.3060 0.1572 0.3288 0.056 Uiso 1 1 calc R . . . .
C31 C 0.21780(14) 0.0532(3) 0.33495(11) 0.0413(6) Uani 1 1 d . . . . .
H31 H 0.1985 0.0438 0.2858 0.050 Uiso 1 1 calc R . . . .
C32 C 0.18132(12) 0.0003(2) 0.37991(11) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.1368 -0.0441 0.3614 0.038 Uiso 1 1 calc R . . . .
C33 C 0.20876(10) 0.01110(18) 0.45212(9) 0.0204(4) Uani 1 1 d . . . . .
C34 C 0.16777(10) -0.04792(17) 0.50074(9) 0.0189(4) Uani 1 1 d . . . . .
H34 H 0.1870 -0.0105 0.5483 0.023 Uiso 1 1 calc R . . . .
C35 C 0.08509(11) -0.02214(19) 0.47688(11) 0.0257(4) Uani 1 1 d . . . . .
H35A H 0.0768 0.0677 0.4699 0.039 Uiso 1 1 calc GR . . . .
H35B H 0.0615 -0.0516 0.5127 0.039 Uiso 1 1 calc GR . . . .
H35C H 0.0640 -0.0659 0.4328 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.18157(11) -0.18891(18) 0.50685(11) 0.0235(4) Uani 1 1 d . . . . .
H36A H 0.1641 -0.2274 0.4606 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.1550 -0.2247 0.5388 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.2345 -0.2046 0.5251 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.3790(3) 0.2218(5) 0.4625(3) 0.0220(11) Uani 0.5 1 d D . P A 1
H37 H 0.3753 0.2537 0.5090 0.026 Uiso 0.5 1 calc R . P A 1
C37A C 0.3947(4) 0.1691(7) 0.4585(3) 0.0361(15) Uani 0.5 1 d D . P A 2
H37A H 0.4090 0.1665 0.5108 0.043 Uiso 0.5 1 calc R . P A 2
C38 C 0.3873(8) 0.3330(11) 0.4165(6) 0.0328(18) Uani 0.5 1 d D . P A 1
H38A H 0.3993 0.3027 0.3740 0.049 Uiso 0.5 1 calc GR . P A 1
H38B H 0.4269 0.3874 0.4424 0.049 Uiso 0.5 1 calc GR . P A 1
H38C H 0.3410 0.3799 0.4035 0.049 Uiso 0.5 1 calc GR . P A 1
C38A C 0.3959(7) 0.3043(9) 0.4354(6) 0.045(3) Uani 0.5 1 d D . P A 2
H38D H 0.3883 0.3076 0.3845 0.068 Uiso 0.5 1 calc GR . P A 2
H38E H 0.4437 0.3415 0.4583 0.068 Uiso 0.5 1 calc GR . P A 2
H38F H 0.3566 0.3507 0.4485 0.068 Uiso 0.5 1 calc GR . P A 2
C39 C 0.4463(3) 0.1343(5) 0.4741(3) 0.0338(10) Uani 0.5 1 d D . P A 1
H39A H 0.4411 0.0663 0.5056 0.051 Uiso 0.5 1 calc GR . P A 1
H39B H 0.4913 0.1814 0.4950 0.051 Uiso 0.5 1 calc GR . P A 1
H39C H 0.4492 0.0995 0.4291 0.051 Uiso 0.5 1 calc GR . P A 1
C39A C 0.4502(3) 0.0922(6) 0.4319(4) 0.0461(13) Uani 0.5 1 d D . P A 2
H39D H 0.4466 0.0045 0.4444 0.069 Uiso 0.5 1 calc GR . P A 2
H39E H 0.5001 0.1228 0.4533 0.069 Uiso 0.5 1 calc GR . P A 2
H39F H 0.4396 0.1000 0.3809 0.069 Uiso 0.5 1 calc GR . P A 2
P1 P 0.53512(3) 0.78230(5) 0.76722(3) 0.02099(11) Uani 1 1 d . . . . .
F6 F 0.48955(10) 0.77612(19) 0.68828(7) 0.0623(6) Uani 1 1 d . . . . .
F3 F 0.58171(9) 0.89861(14) 0.75282(9) 0.0482(4) Uani 1 1 d . . . . .
F5 F 0.58033(8) 0.78925(14) 0.84829(7) 0.0396(3) Uani 1 1 d . . . . .
F2 F 0.47513(6) 0.87663(11) 0.78330(6) 0.0283(3) Uani 1 1 d . . . . .
F4 F 0.49057(9) 0.66802(13) 0.78708(11) 0.0549(5) Uani 1 1 d . . . . .
F1 F 0.59578(8) 0.68975(13) 0.75180(7) 0.0347(3) 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 N2 2.0292(16) . ?
Cu1 N1 2.0197(16) . ?
Cu1 C13 1.8875(18) . ?
N2 C1 1.341(2) . ?
N2 C11 1.365(3) . ?
N3 C1 1.397(3) . ?
N3 C2 1.383(2) . ?
N1 C2 1.338(2) . ?
N1 C6 1.354(2) . ?
N5 C13 1.360(2) . ?
N5 C14 1.385(2) . ?
N5 C28 1.446(2) . ?
N4 C13 1.361(2) . ?
N4 C15 1.388(2) . ?
N4 C16 1.445(2) . ?
C1 C8 1.396(3) . ?
C2 C3 1.420(3) . ?
C3 C4 1.373(3) . ?
C3 C7 1.502(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.368(3) . ?
C8 C9 1.370(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.378(3) . ?
C11 C12 1.489(3) . ?
C14 C15 1.347(3) . ?
C16 C17 1.407(3) . ?
C16 C24 1.394(3) . ?
C17 C18 1.521(3) . ?
C17 C21 1.392(3) . ?
C18 C19 1.531(3) . ?
C18 C20 1.525(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.522(3) . ?
C25 C26 1.539(3) . ?
C25 C27 1.528(3) . ?
C28 C29 1.404(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.393(3) . ?
C29 C37 1.563(6) . ?
C29 C37A 1.546(7) . ?
C30 C31 1.382(3) . ?
C31 C32 1.378(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.517(3) . ?
C34 C35 1.527(3) . ?
C34 C36 1.534(3) . ?
C37 C38 1.533(8) . ?
C37 C39 1.544(6) . ?
C37A C38A 1.522(9) . ?
C37A C39A 1.526(8) . ?
P1 F6 1.5751(14) . ?
P1 F3 1.5915(15) . ?
P1 F5 1.6099(13) . ?
P1 F2 1.6066(13) . ?
P1 F4 1.5899(16) . ?
P1 F1 1.5994(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
N1 Cu1 N2 89.06(6) . . ?
C13 Cu1 N2 134.03(7) . . ?
C13 Cu1 N1 134.44(7) . . ?
C1 N2 Cu1 118.80(13) . . ?
C1 N2 C11 118.22(17) . . ?
C11 N2 Cu1 121.92(13) . . ?
C2 N3 C1 130.22(16) . . ?
C2 N1 Cu1 119.67(12) . . ?
C2 N1 C6 118.43(16) . . ?
C6 N1 Cu1 119.34(12) . . ?
C13 N5 C14 111.89(15) . . ?
C13 N5 C28 124.12(16) . . ?
C14 N5 C28 123.81(16) . . ?
C13 N4 C15 111.86(15) . . ?
C13 N4 C16 123.36(15) . . ?
C15 N4 C16 124.38(14) . . ?
N2 C1 N3 120.71(17) . . ?
N2 C1 C8 122.42(19) . . ?
C8 C1 N3 116.86(18) . . ?
N3 C2 C3 118.45(17) . . ?
N1 C2 N3 119.17(17) . . ?
N1 C2 C3 122.37(17) . . ?
C2 C3 C7 121.26(18) . . ?
C4 C3 C2 116.86(18) . . ?
C4 C3 C7 121.88(18) . . ?
C3 C4 C5 121.19(18) . . ?
C6 C5 C4 117.88(18) . . ?
N1 C6 C5 123.06(18) . . ?
C9 C8 C1 118.7(2) . . ?
C8 C9 C10 119.5(2) . . ?
C11 C10 C9 118.9(2) . . ?
N2 C11 C10 122.0(2) . . ?
N2 C11 C12 116.46(18) . . ?
C10 C11 C12 121.6(2) . . ?
N5 C13 Cu1 123.77(13) . . ?
N5 C13 N4 103.29(15) . . ?
N4 C13 Cu1 132.94(14) . . ?
C15 C14 N5 106.58(16) . . ?
C14 C15 N4 106.37(16) . . ?
C17 C16 N4 117.83(16) . . ?
C24 C16 N4 119.08(16) . . ?
C24 C16 C17 123.09(17) . . ?
C16 C17 C18 122.37(17) . . ?
C21 C17 C16 117.08(18) . . ?
C21 C17 C18 120.49(18) . . ?
C17 C18 C19 113.54(18) . . ?
C17 C18 C20 110.40(18) . . ?
C20 C18 C19 108.79(18) . . ?
C22 C21 C17 120.96(19) . . ?
C23 C22 C21 120.59(18) . . ?
C22 C23 C24 120.9(2) . . ?
C16 C24 C23 117.20(18) . . ?
C16 C24 C25 122.23(16) . . ?
C23 C24 C25 120.44(18) . . ?
C24 C25 C26 108.65(16) . . ?
C24 C25 C27 113.98(17) . . ?
C27 C25 C26 109.39(17) . . ?
C29 C28 N5 118.37(17) . . ?
C33 C28 N5 118.80(16) . . ?
C33 C28 C29 122.81(17) . . ?
C28 C29 C37 120.6(3) . . ?
C28 C29 C37A 121.5(3) . . ?
C30 C29 C28 117.2(2) . . ?
C30 C29 C37 121.7(3) . . ?
C30 C29 C37A 118.3(3) . . ?
C31 C30 C29 120.9(2) . . ?
C32 C31 C30 120.7(2) . . ?
C31 C32 C33 120.9(2) . . ?
C28 C33 C34 122.40(16) . . ?
C32 C33 C28 117.48(18) . . ?
C32 C33 C34 120.12(17) . . ?
C33 C34 C35 111.80(16) . . ?
C33 C34 C36 110.97(16) . . ?
C35 C34 C36 109.91(15) . . ?
C38 C37 C29 116.3(7) . . ?
C38 C37 C39 110.8(6) . . ?
C39 C37 C29 103.2(4) . . ?
C38A C37A C29 103.4(6) . . ?
C38A C37A C39A 110.3(6) . . ?
C39A C37A C29 117.5(5) . . ?
F6 P1 F3 92.21(11) . . ?
F6 P1 F5 178.96(9) . . ?
F6 P1 F2 89.65(8) . . ?
F6 P1 F4 91.54(11) . . ?
F6 P1 F1 90.92(8) . . ?
F3 P1 F5 88.23(9) . . ?
F3 P1 F2 89.34(8) . . ?
F3 P1 F1 90.00(8) . . ?
F2 P1 F5 89.41(7) . . ?
F4 P1 F3 176.13(10) . . ?
F4 P1 F5 88.00(10) . . ?
F4 P1 F2 89.73(8) . . ?
F4 P1 F1 90.89(8) . . ?
F1 P1 F5 90.03(7) . . ?
F1 P1 F2 179.15(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 F6 0.95 2.55 3.398(2) 148.8 .
C8 H8 F3 0.95 2.55 3.454(3) 158.5 4_575
C8 H8 F2 0.95 2.44 3.183(2) 135.1 4_575
C15 H15 F2 0.95 2.25 3.201(2) 176.4 1_545

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C1 N3 -15.9(2) . . . . ?
Cu1 N2 C1 C8 162.79(18) . . . . ?
Cu1 N2 C11 C10 -165.89(17) . . . . ?
Cu1 N2 C11 C12 13.1(2) . . . . ?
Cu1 N1 C2 N3 22.3(2) . . . . ?
Cu1 N1 C2 C3 -156.68(14) . . . . ?
Cu1 N1 C6 C5 159.48(16) . . . . ?
N2 Cu1 C13 N5 54.61(19) . . . . ?
N2 Cu1 C13 N4 -124.68(17) . . . . ?
N2 C1 C8 C9 4.7(4) . . . . ?
N3 C1 C8 C9 -176.6(2) . . . . ?
N3 C2 C3 C4 177.24(18) . . . . ?
N3 C2 C3 C7 -2.7(3) . . . . ?
N1 Cu1 C13 N5 -101.69(16) . . . . ?
N1 Cu1 C13 N4 79.0(2) . . . . ?
N1 C2 C3 C4 -3.8(3) . . . . ?
N1 C2 C3 C7 176.23(18) . . . . ?
N5 C14 C15 N4 -0.2(2) . . . . ?
N5 C28 C29 C30 177.0(2) . . . . ?
N5 C28 C29 C37 -11.4(4) . . . . ?
N5 C28 C29 C37A 16.9(5) . . . . ?
N5 C28 C33 C32 -176.50(19) . . . . ?
N5 C28 C33 C34 2.7(3) . . . . ?
N4 C16 C17 C18 -5.3(3) . . . . ?
N4 C16 C17 C21 177.50(16) . . . . ?
N4 C16 C24 C23 -175.94(16) . . . . ?
N4 C16 C24 C25 8.2(2) . . . . ?
C1 N2 C11 C10 2.2(3) . . . . ?
C1 N2 C11 C12 -178.82(18) . . . . ?
C1 N3 C2 N1 21.6(3) . . . . ?
C1 N3 C2 C3 -159.38(19) . . . . ?
C1 C8 C9 C10 -0.1(4) . . . . ?
C2 N3 C1 N2 -25.2(3) . . . . ?
C2 N3 C1 C8 156.0(2) . . . . ?
C2 N1 C6 C5 -2.3(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
C4 C5 C6 N1 -1.5(3) . . . . ?
C6 N1 C2 N3 -175.97(17) . . . . ?
C6 N1 C2 C3 5.1(3) . . . . ?
C7 C3 C4 C5 179.7(2) . . . . ?
C8 C9 C10 C11 -3.2(4) . . . . ?
C9 C10 C11 N2 2.2(4) . . . . ?
C9 C10 C11 C12 -176.8(2) . . . . ?
C11 N2 C1 N3 175.69(18) . . . . ?
C11 N2 C1 C8 -5.7(3) . . . . ?
C13 N5 C14 C15 0.0(2) . . . . ?
C13 N5 C28 C29 76.6(3) . . . . ?
C13 N5 C28 C33 -104.9(2) . . . . ?
C13 N4 C15 C14 0.3(2) . . . . ?
C13 N4 C16 C17 -86.2(2) . . . . ?
C13 N4 C16 C24 93.9(2) . . . . ?
C14 N5 C13 Cu1 -179.31(13) . . . . ?
C14 N5 C13 N4 0.2(2) . . . . ?
C14 N5 C28 C29 -98.2(3) . . . . ?
C14 N5 C28 C33 80.3(2) . . . . ?
C15 N4 C13 Cu1 179.12(14) . . . . ?
C15 N4 C13 N5 -0.3(2) . . . . ?
C15 N4 C16 C17 86.0(2) . . . . ?
C15 N4 C16 C24 -93.9(2) . . . . ?
C16 N4 C13 Cu1 -7.8(3) . . . . ?
C16 N4 C13 N5 172.77(16) . . . . ?
C16 N4 C15 C14 -172.67(17) . . . . ?
C16 C17 C18 C19 148.45(18) . . . . ?
C16 C17 C18 C20 -89.1(2) . . . . ?
C16 C17 C21 C22 -0.9(3) . . . . ?
C16 C24 C25 C26 91.6(2) . . . . ?
C16 C24 C25 C27 -146.17(17) . . . . ?
C17 C16 C24 C23 4.2(3) . . . . ?
C17 C16 C24 C25 -171.70(17) . . . . ?
C17 C21 C22 C23 2.6(3) . . . . ?
C18 C17 C21 C22 -178.10(19) . . . . ?
C21 C17 C18 C19 -34.5(3) . . . . ?
C21 C17 C18 C20 88.0(2) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C16 -2.3(3) . . . . ?
C22 C23 C24 C25 173.65(18) . . . . ?
C23 C24 C25 C26 -84.2(2) . . . . ?
C23 C24 C25 C27 38.1(2) . . . . ?
C24 C16 C17 C18 174.57(17) . . . . ?
C24 C16 C17 C21 -2.6(3) . . . . ?
C28 N5 C13 Cu1 5.4(2) . . . . ?
C28 N5 C13 N4 -175.17(16) . . . . ?
C28 N5 C14 C15 175.36(17) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C28 C29 C37 C38 -144.8(6) . . . . ?
C28 C29 C37 C39 93.7(4) . . . . ?
C28 C29 C37A C38A -129.7(6) . . . . ?
C28 C29 C37A C39A 108.6(5) . . . . ?
C28 C33 C34 C35 135.50(19) . . . . ?
C28 C33 C34 C36 -101.4(2) . . . . ?
C29 C28 C33 C32 1.9(3) . . . . ?
C29 C28 C33 C34 -178.9(2) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C30 C29 C37 C38 26.5(8) . . . . ?
C30 C29 C37 C39 -95.0(5) . . . . ?
C30 C29 C37A C38A 70.5(7) . . . . ?
C30 C29 C37A C39A -51.2(6) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C31 C32 C33 C28 -0.7(3) . . . . ?
C31 C32 C33 C34 -180.0(2) . . . . ?
C32 C33 C34 C35 -45.3(3) . . . . ?
C32 C33 C34 C36 77.8(2) . . . . ?
C33 C28 C29 C30 -1.4(4) . . . . ?
C33 C28 C29 C37 170.2(3) . . . . ?
C33 C28 C29 C37A -161.5(4) . . . . ?
C37 C29 C30 C31 -171.8(3) . . . . ?
C37A C29 C30 C31 160.5(4) . . . . ?

_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_lt_iii_149_5runs
_database_code_depnum_ccdc_archive 'CCDC 1865893'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_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         
'0.5(C57 H66 Cu N4), 0.5(C57 H65 Cu N4), 1.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C58.50 H68.50 Cl3 Cu F6 N4 P'
_chemical_formula_weight         1142.53
_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'
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                   12.683(11)
_cell_length_b                   18.454(16)
_cell_length_c                   25.59(2)
_cell_angle_alpha                87.913(15)
_cell_angle_beta                 80.698(14)
_cell_angle_gamma                71.923(14)
_cell_volume                     5618(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.6841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97454
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         0.806
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ 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                15529
_reflns_number_total             23779
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         23779
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+5.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1936
_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. Restrained distances
 Cl1A-C0AA \\sim Cl0A-C0AA \\sim Cl1-C7 \\sim Cl2-C7 \\sim Cl06-C03R \\sim
Cl05-C03R \\sim Cl2A-C7A ~
 Cl1-C7 \\sim Cl3A-C7A \\sim Cl2-C7
 with sigma of 0.01
 Cl1A-C0AA \\sim Cl1B-C0AB
 with sigma of 0.02
 Cl0A-C0AA \\sim Cl0B-C0AB
 with sigma of 0.02
 Cl1A-Cl0A \\sim Cl1B-Cl0B
 with sigma of 0.04
 C01Z-C0 \\sim C043-C01Z \\sim C045-C01Z \\sim C01Z-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl0A \\sim Cl1A \\sim C0AA \\sim Cl0B \\sim Cl1B \\sim C0AB: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl0A, Cl1A, C0AA, Cl1, Cl2, C7, Cl2A, Cl3A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl0A, Cl1A, C0AA, Cl0B, Cl1B, C0AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl2A)=Sof(Cl3A)=Sof(C7A)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(1)
 Sof(Cl0B)=Sof(Cl1B)=Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=1-FVAR(2)
 Sof(Cl0A)=Sof(Cl1A)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(2)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(3)
 Sof(C043)=Sof(H04A)=Sof(H04B)=Sof(H04C)=Sof(C045)=Sof(H04D)=Sof(H04E)=
 Sof(H04F)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C02N(H02P), C02S(H02S), C03F(H2AA), C023(H023), C02J(H02J), C02Y(H02Y),
 C02Z(H02Z)
6.b Secondary CH2 refined with riding coordinates:
 C02B(H02H,H02I), C025(H02R,H02V), C01S(H01A,H01B), C028(H02D,H02E), C0AA(H0AB,
 H0AC), C0AB(H0AD,H0AE), C7(H7A,H7B), C7A(H7AB,H7AC), C03R(H5BA,H7BA)
6.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C01F(H01F), C01I(H01I), C01K(H01K), C01X(H01X), C02A(H02G),
 C02M(H02N), C02P(H02Q), C02U(H02U), C02X(H02X), C03G(H3AA), C03L(H4AA),
 C03P(H7AA), C029(H029), C031(H031), C034(H034), C01E(H01E), C01P(H01P),
 C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01Y(H01Y), C02F(H02F),
 C02O(H02O), C02T(H02T), C02W(H02W), C021(H021), C030(H030), C033(H033),
 C035(H035), C036(H036)
6.d Idealised Me refined as rotating group:
 C01L(H01C,H01D,H01G), C02L(H02K,H02L,H02M), C03B(H0AA,H,HA), C03D(H1AA,HB,HC),
  C03M(H5AA,HD,HE), C03N(H6AA,HF,HG), C03Q(H8AA,HH,HI), C03S(H9AA,HJ,HK),
 C03T(H0BA,HL,HM), C03U(H1BA,HN,HO), C03Y(H2BA,HP,HQ), C03Z(H3BA,HR,HS),
 C038(H4BA,HT,HU), C041(H04G,H04H,H04I), C0(H0A,H0B,H0C), C1(H1A,H1B,H1C),
 C02H(H02A,H02B,H02C), C03A(H03A,H03B,H03C), C03C(H03D,H03E,H03F), C03E(H03G,
 H03H,H03I), C03H(H03J,H03K,H03L), C03I(H03M,H03N,H03O), C03J(H03P,H03Q,H03R),
 C03O(H03S,H03T,H03U), C03V(H03V,H03W,H03X), C03W(H03Y,HV,HW), C03X(H03Z,HX,HY),
  C039(H03,HZ,H6BA), C043(H04A,H04B,H04C), C045(H04D,H04E,H04F)
;
_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
Cu01 Cu 0.29023(4) 0.74313(2) 0.03120(2) 0.02295(12) Uani 1 1 d . . . . .
N00L N 0.3949(2) 0.75828(16) 0.12305(11) 0.0204(6) Uani 1 1 d . . . . .
N00O N 0.3041(2) 0.72208(16) -0.05115(11) 0.0205(6) Uani 1 1 d . . . . .
N00Q N 0.1642(2) 0.68854(16) 0.03142(11) 0.0204(6) Uani 1 1 d . . . . .
N00S N 0.3877(2) 0.85090(16) 0.06885(11) 0.0200(6) Uani 1 1 d . . . . .
C00T C 0.3612(3) 0.78581(19) 0.07717(13) 0.0182(7) Uani 1 1 d . . . . .
C00V C -0.0919(3) 0.7013(2) 0.12826(14) 0.0245(8) Uani 1 1 d . . . . .
H00V H -0.1684 0.7318 0.1355 0.029 Uiso 1 1 calc R . . . .
C00W C 0.1298(3) 0.61131(19) 0.10646(13) 0.0188(7) Uani 1 1 d . . . . .
C00Y C 0.0877(3) 0.6723(2) 0.07465(13) 0.0192(7) Uani 1 1 d . . . . .
C01C C 0.2413(3) 0.6829(2) -0.06039(13) 0.0214(7) Uani 1 1 d . . . . .
C01D C 0.3868(3) 0.6891(2) 0.14751(13) 0.0205(7) Uani 1 1 d . . . . .
C01F C 0.2706(3) 0.6452(2) -0.16073(14) 0.0262(8) Uani 1 1 d . . . . .
H01F H 0.3314 0.6645 -0.1727 0.031 Uiso 1 1 calc R . . . .
C01I C 0.4691(3) 0.5569(2) 0.16454(15) 0.0246(8) Uani 1 1 d . . . . .
H01I H 0.5293 0.5106 0.1582 0.029 Uiso 1 1 calc R . . . .
C01J C 0.1625(3) 0.6662(2) -0.01495(14) 0.0214(7) Uani 1 1 d . . . . .
C01K C 0.0592(3) 0.5974(2) 0.15013(13) 0.0212(7) Uani 1 1 d . . . . .
H01K H 0.0880 0.5564 0.1726 0.025 Uiso 1 1 calc R . . . .
C01L C 0.2488(3) 0.5602(2) 0.09301(15) 0.0255(8) Uani 1 1 d . . . . .
H01C H 0.2586 0.5347 0.0588 0.038 Uiso 1 1 calc GR . . . .
H01D H 0.2652 0.5218 0.1205 0.038 Uiso 1 1 calc GR . . . .
H01G H 0.3003 0.5907 0.0909 0.038 Uiso 1 1 calc GR . . . .
C01M C 0.3528(3) 0.9040(2) 0.02810(14) 0.0245(8) Uani 1 1 d . . . . .
C01O C 0.2225(3) 0.6508(2) -0.10848(14) 0.0234(8) Uani 1 1 d . . . . .
C01X C 0.3774(3) 0.5594(2) 0.20191(15) 0.0276(8) Uani 1 1 d . . . . .
H01X H 0.3735 0.5144 0.2203 0.033 Uiso 1 1 calc R . . . .
C02A C 0.2908(3) 0.6264(2) 0.21311(14) 0.0238(8) Uani 1 1 d . . . . .
H02G H 0.2276 0.6269 0.2389 0.029 Uiso 1 1 calc R . . . .
C02B C 0.4274(3) 0.8751(2) 0.11420(15) 0.0264(8) Uani 1 1 d . . . . .
H02H H 0.3675 0.9163 0.1351 0.032 Uiso 1 1 calc R . . . .
H02I H 0.4938 0.8925 0.1026 0.032 Uiso 1 1 calc R . . . .
C02D C 0.1332(3) 0.6205(2) -0.09190(14) 0.0259(8) Uani 1 1 d . . . . .
C02I C 0.0938(3) 0.6270(2) -0.03701(15) 0.0266(8) Uani 1 1 d . . . . .
C02K C 0.0867(3) 0.5877(2) -0.12697(15) 0.0318(9) Uani 1 1 d . . . . .
C02L C -0.1271(3) 0.6263(2) 0.20971(15) 0.0321(9) Uani 1 1 d . . . . .
H02K H -0.1663 0.6740 0.2297 0.048 Uiso 1 1 calc GR . . . .
H02L H -0.0818 0.5895 0.2323 0.048 Uiso 1 1 calc GR . . . .
H02M H -0.1822 0.6054 0.1985 0.048 Uiso 1 1 calc GR . . . .
C02M C 0.1369(4) 0.5831(2) -0.18071(15) 0.0332(9) Uani 1 1 d . . . . .
H02N H 0.1082 0.5615 -0.2062 0.040 Uiso 1 1 calc R . . . .
C02N C 0.5754(3) 0.6173(2) 0.09342(15) 0.0283(8) Uani 1 1 d . . . . .
H02P H 0.5614 0.6679 0.0758 0.034 Uiso 1 1 calc R . . . .
C02P C 0.3842(3) 0.8443(2) -0.15686(15) 0.0326(9) Uani 1 1 d . . . . .
H02Q H 0.3527 0.8934 -0.1708 0.039 Uiso 1 1 calc R . . . .
C02Q C 0.4763(3) 0.7020(2) -0.11572(15) 0.0277(8) Uani 1 1 d . . . . .
C02S C 0.1572(3) 0.9500(2) 0.08321(18) 0.0362(10) Uani 1 1 d . . . . .
H02S H 0.1949 0.9094 0.1070 0.043 Uiso 1 1 calc R . . . .
C02U C 0.5354(3) 0.7299(2) -0.15795(16) 0.0348(9) Uani 1 1 d . . . . .
H02U H 0.6080 0.6988 -0.1732 0.042 Uiso 1 1 calc R . . . .
C02V C 0.4339(4) 0.9102(2) -0.01425(15) 0.0330(9) Uani 1 1 d . . . . .
C02X C 0.0047(3) 0.6017(2) -0.01626(16) 0.0340(9) Uani 1 1 d . . . . .
H02X H -0.0232 0.6057 0.0206 0.041 Uiso 1 1 calc R . . . .
C03B C -0.0724(3) 0.7827(2) 0.04900(16) 0.0333(9) Uani 1 1 d . . . . .
H0AA H -0.0131 0.8033 0.0318 0.050 Uiso 1 1 calc GR . . . .
H H -0.1314 0.8229 0.0703 0.050 Uiso 1 1 calc GR . . . .
HA H -0.1045 0.7641 0.0219 0.050 Uiso 1 1 calc GR . . . .
C03D C 0.5279(4) 0.6256(2) -0.09269(19) 0.0413(11) Uani 1 1 d . . . . .
H1AA H 0.4824 0.5923 -0.0962 0.062 Uiso 1 1 calc GR . . . .
HB H 0.5309 0.6320 -0.0552 0.062 Uiso 1 1 calc GR . . . .
HC H 0.6042 0.6027 -0.1117 0.062 Uiso 1 1 calc GR . . . .
C03F C 0.5571(4) 0.8636(3) -0.01645(18) 0.0424(11) Uani 1 1 d . . . . .
H2AA H 0.5758 0.8663 0.0198 0.051 Uiso 1 1 calc R . . . .
C03G C 0.3981(5) 0.9628(3) -0.05310(17) 0.0498(13) Uani 1 1 d . . . . .
H3AA H 0.4502 0.9673 -0.0832 0.060 Uiso 1 1 calc R . . . .
C03L C 0.2116(4) 1.0041(3) -0.0048(2) 0.0481(12) Uani 1 1 d . . . . .
H4AA H 0.1366 1.0372 -0.0018 0.058 Uiso 1 1 calc R . . . .
C03M C 0.5903(4) 0.5573(3) 0.05129(19) 0.0492(12) Uani 1 1 d . . . . .
H5AA H 0.6505 0.5599 0.0226 0.074 Uiso 1 1 calc GR . . . .
HD H 0.5201 0.5669 0.0371 0.074 Uiso 1 1 calc GR . . . .
HE H 0.6101 0.5066 0.0670 0.074 Uiso 1 1 calc GR . . . .
C03N C 0.5584(4) 0.8308(3) -0.22354(18) 0.0493(12) Uani 1 1 d . . . . .
H6AA H 0.5171 0.8419 -0.2536 0.074 Uiso 1 1 calc GR . . . .
HF H 0.6313 0.7922 -0.2342 0.074 Uiso 1 1 calc GR . . . .
HG H 0.5702 0.8775 -0.2122 0.074 Uiso 1 1 calc GR . . . .
C03P C 0.2883(5) 1.0081(3) -0.0483(2) 0.0581(15) Uani 1 1 d . . . . .
H7AA H 0.2651 1.0429 -0.0756 0.070 Uiso 1 1 calc R . . . .
C03Q C 0.5816(4) 0.7807(3) -0.0291(2) 0.0483(12) Uani 1 1 d . . . . .
H8AA H 0.5304 0.7599 -0.0048 0.072 Uiso 1 1 calc GR . . . .
HH H 0.6594 0.7530 -0.0252 0.072 Uiso 1 1 calc GR . . . .
HI H 0.5708 0.7749 -0.0656 0.072 Uiso 1 1 calc GR . . . .
C03S C 0.6821(3) 0.6021(3) 0.11754(19) 0.0454(11) Uani 1 1 d . . . . .
H9AA H 0.6973 0.5530 0.1355 0.068 Uiso 1 1 calc GR . . . .
HJ H 0.6726 0.6427 0.1431 0.068 Uiso 1 1 calc GR . . . .
HK H 0.7453 0.6007 0.0895 0.068 Uiso 1 1 calc GR . . . .
C03T C 0.1096(4) 0.7846(3) 0.1713(2) 0.0584(15) Uani 1 1 d . . . . .
H0BA H 0.1398 0.7800 0.1334 0.088 Uiso 1 1 calc GR . . . .
HL H 0.0587 0.8364 0.1794 0.088 Uiso 1 1 calc GR . . . .
HM H 0.0684 0.7478 0.1806 0.088 Uiso 1 1 calc GR . . . .
C03U C 0.6372(5) 0.8951(3) -0.0542(2) 0.0648(16) Uani 1 1 d . . . . .
H1BA H 0.6269 0.8889 -0.0908 0.097 Uiso 1 1 calc GR . . . .
HN H 0.7148 0.8674 -0.0500 0.097 Uiso 1 1 calc GR . . . .
HO H 0.6215 0.9493 -0.0463 0.097 Uiso 1 1 calc GR . . . .
C03Y C 0.1179(4) 1.0257(3) 0.1137(2) 0.0578(14) Uani 1 1 d . . . . .
H2BA H 0.0790 1.0664 0.0914 0.087 Uiso 1 1 calc GR . . . .
HP H 0.1830 1.0370 0.1231 0.087 Uiso 1 1 calc GR . . . .
HQ H 0.0664 1.0222 0.1459 0.087 Uiso 1 1 calc GR . . . .
C03Z C 0.0585(4) 0.9293(4) 0.0679(3) 0.0681(17) Uani 1 1 d . . . . .
H3BA H 0.0064 0.9260 0.1000 0.102 Uiso 1 1 calc GR . . . .
HR H 0.0864 0.8800 0.0492 0.102 Uiso 1 1 calc GR . . . .
HS H 0.0195 0.9686 0.0449 0.102 Uiso 1 1 calc GR . . . .
C010 C -0.0235(3) 0.7178(2) 0.08437(14) 0.0232(8) Uani 1 1 d . . . . .
C013 C 0.3688(3) 0.7471(2) -0.09526(13) 0.0213(7) Uani 1 1 d . . . . .
C015 C 0.2945(3) 0.6934(2) 0.18725(14) 0.0212(7) Uani 1 1 d . . . . .
C017 C 0.4750(3) 0.6217(2) 0.13567(14) 0.0211(7) Uani 1 1 d . . . . .
C020 C 0.2427(3) 0.9521(2) 0.03479(16) 0.0304(9) Uani 1 1 d . . . . .
C022 C -0.0520(3) 0.6416(2) 0.16193(14) 0.0235(8) Uani 1 1 d . . . . .
C023 C 0.2042(3) 0.7690(2) 0.20257(15) 0.0253(8) Uani 1 1 d . . . . .
H023 H 0.2395 0.8106 0.1955 0.030 Uiso 1 1 calc R . . . .
C025 C 0.4573(3) 0.8021(2) 0.14525(15) 0.0263(8) Uani 1 1 d . . . . .
H02R H 0.5392 0.7757 0.1389 0.032 Uiso 1 1 calc R . . . .
H02V H 0.4315 0.8119 0.1837 0.032 Uiso 1 1 calc R . . . .
C026 C 0.3209(3) 0.8183(2) -0.11580(14) 0.0247(8) Uani 1 1 d . . . . .
C027 C 0.4919(3) 0.8012(2) -0.17842(15) 0.0314(9) Uani 1 1 d . . . . .
C029 C 0.2267(4) 0.6095(2) -0.19642(15) 0.0300(9) Uani 1 1 d . . . . .
H029 H 0.2608 0.6038 -0.2326 0.036 Uiso 1 1 calc R . . . .
C031 C -0.0055(4) 0.5631(3) -0.10514(17) 0.0392(10) Uani 1 1 d . . . . .
H031 H -0.0413 0.5418 -0.1276 0.047 Uiso 1 1 calc R . . . .
C034 C -0.0441(4) 0.5695(3) -0.05160(17) 0.0409(11) Uani 1 1 d . . . . .
H034 H -0.1057 0.5518 -0.0379 0.049 Uiso 1 1 calc R . . . .
C038 C 0.2018(3) 0.8643(2) -0.09502(17) 0.0380(10) Uani 1 1 d . . . . .
H4BA H 0.1851 0.9150 -0.1108 0.057 Uiso 1 1 calc GR . . . .
HT H 0.1924 0.8694 -0.0564 0.057 Uiso 1 1 calc GR . . . .
HU H 0.1504 0.8384 -0.1043 0.057 Uiso 1 1 calc GR . . . .
C041 C 0.1531(6) 0.7732(4) 0.2618(2) 0.084(2) Uani 1 1 d . . . . .
H04G H 0.0998 0.8241 0.2704 0.127 Uiso 1 1 calc GR . . . .
H04H H 0.2132 0.7634 0.2833 0.127 Uiso 1 1 calc GR . . . .
H04I H 0.1140 0.7349 0.2692 0.127 Uiso 1 1 calc GR . . . .
Cu02 Cu 0.24342(4) 0.72649(3) -0.46241(2) 0.02467(12) Uani 1 1 d . . . . .
N00M N 0.1623(2) 0.68850(16) -0.35384(11) 0.0196(6) Uani 1 1 d . . . . .
N00N N 0.0281(2) 0.73808(16) -0.39843(11) 0.0202(6) Uani 1 1 d . . . . .
N00P N 0.2716(2) 0.70479(16) -0.54379(11) 0.0200(6) Uani 1 1 d . . . . .
N00R N 0.3906(2) 0.76153(16) -0.48727(11) 0.0209(6) Uani 1 1 d . . . . .
C0 C 0.2553(13) 0.8192(6) -0.2483(4) 0.044(3) Uani 0.459(14) 1 d D . P A 2
H0A H 0.2434 0.7834 -0.2204 0.065 Uiso 0.459(14) 1 calc GR . P A 2
H0B H 0.2012 0.8698 -0.2394 0.065 Uiso 0.459(14) 1 calc GR . P A 2
H0C H 0.3318 0.8222 -0.2511 0.065 Uiso 0.459(14) 1 calc GR . P A 2
C00U C 0.1398(3) 0.71690(19) -0.40131(13) 0.0194(7) Uani 1 1 d . . . . .
C00X C 0.5120(3) 0.73393(19) -0.62309(14) 0.0199(7) Uani 1 1 d . . . . .
C00Z C 0.2017(3) 0.6826(2) -0.57520(14) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.2695(9) 0.8416(5) -0.3458(4) 0.032(3) Uani 0.459(14) 1 d D . P A 2
H1A H 0.2204 0.8942 -0.3395 0.048 Uiso 0.459(14) 1 calc GR . P A 2
H1B H 0.2599 0.8228 -0.3795 0.048 Uiso 0.459(14) 1 calc GR . P A 2
H1C H 0.3479 0.8401 -0.3473 0.048 Uiso 0.459(14) 1 calc GR . P A 2
C01A C 0.3278(3) 0.5812(2) -0.34481(14) 0.0216(7) Uani 1 1 d . . . . .
C01B C 0.4183(3) 0.7074(2) -0.62239(14) 0.0204(7) Uani 1 1 d . . . . .
C01E C 0.4010(3) 0.6805(2) -0.66888(14) 0.0235(8) Uani 1 1 d . . . . .
H01E H 0.3401 0.6610 -0.6694 0.028 Uiso 1 1 calc R . . . .
C01H C 0.4550(3) 0.7915(2) -0.45704(14) 0.0224(7) Uani 1 1 d . . . . .
C01N C -0.0343(3) 0.7761(2) -0.43851(14) 0.0214(7) Uani 1 1 d . . . . .
C01P C 0.5645(3) 0.7104(2) -0.71643(14) 0.0267(8) Uani 1 1 d . . . . .
H01P H 0.6122 0.7115 -0.7490 0.032 Uiso 1 1 calc R . . . .
C01Q C 0.5264(3) 0.7394(2) -0.42752(14) 0.0253(8) Uani 1 1 d . . . . .
C01R C 0.6848(3) 0.7892(2) -0.61506(15) 0.0275(8) Uani 1 1 d . . . . .
H01R H 0.7455 0.8079 -0.6124 0.033 Uiso 1 1 calc R . . . .
C01S C -0.0316(3) 0.7340(2) -0.34451(14) 0.0252(8) Uani 1 1 d . . . . .
H01A H -0.0920 0.7106 -0.3446 0.030 Uiso 1 1 calc R . . . .
H01B H -0.0639 0.7850 -0.3274 0.030 Uiso 1 1 calc R . . . .
C01T C 0.4708(3) 0.6018(2) -0.30053(15) 0.0292(9) Uani 1 1 d . . . . .
H01T H 0.5406 0.5821 -0.2881 0.035 Uiso 1 1 calc R . . . .
C01U C 0.1181(3) 0.7407(2) -0.59432(14) 0.0239(8) Uani 1 1 d . . . . .
C01V C 0.4290(3) 0.5538(2) -0.32497(15) 0.0261(8) Uani 1 1 d . . . . .
H01V H 0.4699 0.5010 -0.3284 0.031 Uiso 1 1 calc R . . . .
C01W C 0.4756(3) 0.6827(2) -0.71544(14) 0.0268(8) Uani 1 1 d . . . . .
H01W H 0.4640 0.6642 -0.7475 0.032 Uiso 1 1 calc R . . . .
C01Y C 0.4121(3) 0.6785(2) -0.29398(15) 0.0281(8) Uani 1 1 d . . . . .
H01Y H 0.4421 0.7110 -0.2773 0.034 Uiso 1 1 calc R . . . .
C01Z C 0.2390(3) 0.7916(2) -0.30091(13) 0.0278(8) Uani 1 1 d D . . . .
C02E C -0.0824(3) 0.7344(2) -0.46647(15) 0.0258(8) Uani 1 1 d . . . . .
C02F C 0.6734(3) 0.7674(2) -0.66400(15) 0.0264(8) Uani 1 1 d . . . . .
H02F H 0.7246 0.7724 -0.6944 0.032 Uiso 1 1 calc R . . . .
C02G C 0.4461(3) 0.8683(2) -0.45755(16) 0.0310(9) Uani 1 1 d . . . . .
C02H C 0.5364(3) 0.6566(2) -0.42941(16) 0.0300(9) Uani 1 1 d . . . . .
H02A H 0.4621 0.6502 -0.4186 0.045 Uiso 1 1 calc GR . . . .
H02B H 0.5872 0.6287 -0.4053 0.045 Uiso 1 1 calc GR . . . .
H02C H 0.5663 0.6368 -0.4656 0.045 Uiso 1 1 calc GR . . . .
C02J C 0.2825(3) 0.5278(2) -0.37084(15) 0.0267(8) Uani 1 1 d . . . . .
H02J H 0.2132 0.5590 -0.3846 0.032 Uiso 1 1 calc R . . . .
C02O C 0.0474(3) 0.7192(2) -0.62227(16) 0.0311(9) Uani 1 1 d . . . . .
H02O H -0.0117 0.7578 -0.6348 0.037 Uiso 1 1 calc R . . . .
C02R C -0.0534(3) 0.8541(2) -0.44441(15) 0.0270(8) Uani 1 1 d . . . . .
C02T C -0.1645(3) 0.8500(2) -0.51116(16) 0.0343(10) Uani 1 1 d . . . . .
H02T H -0.2085 0.8755 -0.5370 0.041 Uiso 1 1 calc R . . . .
C02W C -0.1465(3) 0.7735(2) -0.50421(16) 0.0328(9) Uani 1 1 d . . . . .
H02W H -0.1779 0.7467 -0.5252 0.039 Uiso 1 1 calc R . . . .
C02Y C -0.0714(3) 0.6509(2) -0.45447(19) 0.0371(10) Uani 1 1 d . . . . .
H02Y H -0.0847 0.6479 -0.4150 0.045 Uiso 1 1 calc R . . . .
C02Z C -0.0050(3) 0.8990(2) -0.41169(17) 0.0332(9) Uani 1 1 d . . . . .
H02Z H 0.0265 0.8652 -0.3828 0.040 Uiso 1 1 calc R . . . .
C03A C 0.3068(3) 0.5448(2) -0.56308(19) 0.0380(10) Uani 1 1 d . . . . .
H03A H 0.3804 0.5431 -0.5830 0.057 Uiso 1 1 calc GR . . . .
H03B H 0.2943 0.4955 -0.5667 0.057 Uiso 1 1 calc GR . . . .
H03C H 0.3047 0.5554 -0.5256 0.057 Uiso 1 1 calc GR . . . .
C03C C 0.0911(4) 0.9210(3) -0.4451(2) 0.0478(12) Uani 1 1 d . . . . .
H03D H 0.1509 0.8747 -0.4588 0.072 Uiso 1 1 calc GR . . . .
H03E H 0.1207 0.9501 -0.4232 0.072 Uiso 1 1 calc GR . . . .
H03F H 0.0634 0.9522 -0.4748 0.072 Uiso 1 1 calc GR . . . .
C03E C 0.2500(4) 0.4720(2) -0.33117(19) 0.0402(10) Uani 1 1 d . . . . .
H03G H 0.3161 0.4420 -0.3161 0.060 Uiso 1 1 calc GR . . . .
H03H H 0.2212 0.4378 -0.3491 0.060 Uiso 1 1 calc GR . . . .
H03I H 0.1917 0.5003 -0.3028 0.060 Uiso 1 1 calc GR . . . .
C03H C -0.1577(4) 0.6223(3) -0.4729(2) 0.0482(12) Uani 1 1 d . . . . .
H03J H -0.2321 0.6598 -0.4636 0.072 Uiso 1 1 calc GR . . . .
H03K H -0.1573 0.5739 -0.4557 0.072 Uiso 1 1 calc GR . . . .
H03L H -0.1403 0.6145 -0.5114 0.072 Uiso 1 1 calc GR . . . .
C03I C 0.0442(3) 0.5970(2) -0.47192(19) 0.0396(10) Uani 1 1 d . . . . .
H03M H 0.0575 0.5908 -0.5105 0.059 Uiso 1 1 calc GR . . . .
H03N H 0.0504 0.5474 -0.4554 0.059 Uiso 1 1 calc GR . . . .
H03O H 0.1000 0.6176 -0.4612 0.059 Uiso 1 1 calc GR . . . .
C03J C 0.3665(4) 0.4846(3) -0.41775(19) 0.0445(11) Uani 1 1 d . . . . .
H03P H 0.3901 0.5210 -0.4420 0.067 Uiso 1 1 calc GR . . . .
H03Q H 0.3309 0.4555 -0.4365 0.067 Uiso 1 1 calc GR . . . .
H03R H 0.4322 0.4496 -0.4048 0.067 Uiso 1 1 calc GR . . . .
C03O C 0.3731(4) 0.9240(2) -0.4907(2) 0.0462(12) Uani 1 1 d . . . . .
H03S H 0.4188 0.9321 -0.5238 0.069 Uiso 1 1 calc GR . . . .
H03T H 0.3383 0.9726 -0.4713 0.069 Uiso 1 1 calc GR . . . .
H03U H 0.3144 0.9040 -0.4987 0.069 Uiso 1 1 calc GR . . . .
C03V C -0.0943(4) 0.9689(3) -0.3858(2) 0.0626(15) Uani 1 1 d . . . . .
H03V H -0.1270 1.0030 -0.4132 0.094 Uiso 1 1 calc GR . . . .
H03W H -0.0604 0.9956 -0.3642 0.094 Uiso 1 1 calc GR . . . .
H03X H -0.1533 0.9533 -0.3632 0.094 Uiso 1 1 calc GR . . . .
C03W C -0.0190(4) 0.6234(3) -0.6635(2) 0.0555(14) Uani 1 1 d . . . . .
H03Y H -0.0966 0.6457 -0.6459 0.083 Uiso 1 1 calc GR . . . .
HV H -0.0008 0.5679 -0.6654 0.083 Uiso 1 1 calc GR . . . .
HW H -0.0106 0.6435 -0.6994 0.083 Uiso 1 1 calc GR . . . .
C03X C 0.6537(5) 0.8690(4) -0.3649(2) 0.0668(17) Uani 1 1 d . . . . .
H03Z H 0.6802 0.8310 -0.3383 0.100 Uiso 1 1 calc GR . . . .
HX H 0.6084 0.9174 -0.3472 0.100 Uiso 1 1 calc GR . . . .
HY H 0.7183 0.8764 -0.3886 0.100 Uiso 1 1 calc GR . . . .
C011 C 0.4275(3) 0.74791(19) -0.53621(14) 0.0194(7) Uani 1 1 d . . . . .
C012 C 0.2699(3) 0.6590(2) -0.33809(13) 0.0193(7) Uani 1 1 d . . . . .
C014 C 0.5231(3) 0.75773(19) -0.57308(13) 0.0199(7) Uani 1 1 d . . . . .
C016 C 0.3089(3) 0.7085(2) -0.31171(14) 0.0233(8) Uani 1 1 d . . . . .
C018 C 0.3614(3) 0.71577(19) -0.56774(13) 0.0199(7) Uani 1 1 d . . . . .
C019 C 0.5859(3) 0.7374(2) -0.66929(14) 0.0221(7) Uani 1 1 d . . . . .
C021 C 0.6106(3) 0.7850(2) -0.56868(15) 0.0245(8) Uani 1 1 d . . . . .
H021 H 0.6207 0.8005 -0.5353 0.029 Uiso 1 1 calc R . . . .
C024 C 0.2169(3) 0.6063(2) -0.58445(15) 0.0264(8) Uani 1 1 d . . . . .
C028 C 0.0620(3) 0.6838(2) -0.31770(14) 0.0248(8) Uani 1 1 d . . . . .
H02D H 0.0594 0.7036 -0.2819 0.030 Uiso 1 1 calc R . . . .
H02E H 0.0591 0.6308 -0.3150 0.030 Uiso 1 1 calc R . . . .
C030 C 0.5891(3) 0.7666(3) -0.39745(15) 0.0351(10) Uani 1 1 d . . . . .
H030 H 0.6373 0.7317 -0.3768 0.042 Uiso 1 1 calc R . . . .
C032 C 0.5832(4) 0.8414(3) -0.39674(17) 0.0429(11) Uani 1 1 d . . . . .
C033 C -0.1204(3) 0.8905(2) -0.48170(17) 0.0355(10) Uani 1 1 d . . . . .
H033 H -0.1356 0.9438 -0.4867 0.043 Uiso 1 1 calc R . . . .
C035 C 0.5116(4) 0.8918(3) -0.42658(18) 0.0427(11) Uani 1 1 d . . . . .
H035 H 0.5067 0.9442 -0.4260 0.051 Uiso 1 1 calc R . . . .
C036 C 0.1456(3) 0.5881(2) -0.61418(17) 0.0344(9) Uani 1 1 d . . . . .
H036 H 0.1565 0.5361 -0.6220 0.041 Uiso 1 1 calc R . . . .
C037 C 0.0596(3) 0.6438(2) -0.63260(17) 0.0342(10) Uani 1 1 d . . . . .
C039 C 0.1090(3) 0.8223(2) -0.58653(17) 0.0331(9) Uani 1 1 d . . . . .
H03 H 0.1108 0.8316 -0.5493 0.050 Uiso 1 1 calc GR . . . .
HZ H 0.0381 0.8550 -0.5963 0.050 Uiso 1 1 calc GR . . . .
H6BA H 0.1720 0.8339 -0.6089 0.050 Uiso 1 1 calc GR . . . .
C043 C 0.1881(10) 0.8075(5) -0.2423(3) 0.040(3) Uani 0.541(14) 1 d D . P A 1
H04A H 0.1387 0.7762 -0.2315 0.061 Uiso 0.541(14) 1 calc GR . P A 1
H04B H 0.1446 0.8615 -0.2373 0.061 Uiso 0.541(14) 1 calc GR . P A 1
H04C H 0.2485 0.7949 -0.2208 0.061 Uiso 0.541(14) 1 calc GR . P A 1
C045 C 0.3056(8) 0.8468(4) -0.3181(5) 0.041(3) Uani 0.541(14) 1 d D . P A 1
H04D H 0.3656 0.8389 -0.2967 0.062 Uiso 0.541(14) 1 calc GR . P A 1
H04E H 0.2554 0.8993 -0.3131 0.062 Uiso 0.541(14) 1 calc GR . P A 1
H04F H 0.3385 0.8378 -0.3556 0.062 Uiso 0.541(14) 1 calc GR . P A 1
Cl0A Cl -0.1315(4) 0.8302(3) -0.2108(2) 0.1252(16) Uani 0.564(4) 1 d D U P B 1
Cl1A Cl -0.0802(3) 0.76830(17) -0.10919(17) 0.1078(14) Uani 0.564(4) 1 d D U P
B 1
C0AA C -0.1383(12) 0.7589(7) -0.1636(4) 0.111(2) Uani 0.564(4) 1 d D U P B 1
H0AB H -0.2178 0.7616 -0.1521 0.134 Uiso 0.564(4) 1 calc R . P B 1
H0AC H -0.0983 0.7082 -0.1803 0.134 Uiso 0.564(4) 1 calc R . P B 1
Cl0B Cl -0.1674(5) 0.8938(3) -0.2353(2) 0.1094(17) Uani 0.436(4) 1 d D U P B 2
Cl1B Cl -0.0142(5) 0.7926(3) -0.1815(3) 0.128(2) Uani 0.436(4) 1 d D U P B 2
C0AB C -0.1576(15) 0.8172(13) -0.1800(9) 0.127(3) Uani 0.436(4) 1 d D U P B 2
H0AD H -0.2005 0.8392 -0.1453 0.152 Uiso 0.436(4) 1 calc R . P B 2
H0AE H -0.1815 0.7740 -0.1897 0.152 Uiso 0.436(4) 1 calc R . P B 2
Cl1 Cl 0.28991(19) 0.89718(15) 0.28571(10) 0.0652(9) Uani 0.579(4) 1 d D U P C
1
Cl2 Cl 0.3886(2) 0.92913(14) 0.37145(12) 0.0659(8) Uani 0.579(4) 1 d D U P C 1
C7 C 0.3835(15) 0.9414(11) 0.3028(3) 0.135(8) Uani 0.579(4) 1 d D U P C 1
H7A H 0.3581 0.9964 0.2946 0.162 Uiso 0.579(4) 1 calc R . P C 1
H7B H 0.4592 0.9183 0.2822 0.162 Uiso 0.579(4) 1 calc R . P C 1
Cl2A Cl 0.2553(7) 1.0022(9) 0.2486(4) 0.269(7) Uani 0.421(4) 1 d D U P C 2
Cl3A Cl 0.3602(6) 0.9076(4) 0.3324(4) 0.155(3) Uani 0.421(4) 1 d D U P C 2
C7A C 0.3745(12) 0.9618(8) 0.2762(5) 0.125(4) Uani 0.421(4) 1 d D U P C 2
H7AB H 0.4031 1.0031 0.2853 0.150 Uiso 0.421(4) 1 calc R . P C 2
H7AC H 0.4323 0.9289 0.2489 0.150 Uiso 0.421(4) 1 calc R . P C 2
Cl05 Cl -0.15556(13) 0.93187(8) 0.34551(6) 0.0615(4) Uani 1 1 d D . . . .
Cl06 Cl -0.02267(11) 0.98591(8) 0.25940(6) 0.0628(4) Uani 1 1 d D . . . .
C03R C -0.1351(4) 0.9495(3) 0.27755(17) 0.0519(13) Uani 1 1 d D . . . .
H5BA H -0.1203 0.9014 0.2576 0.062 Uiso 1 1 calc R . . . .
H7BA H -0.2044 0.9863 0.2680 0.062 Uiso 1 1 calc R . . . .
P003 P 0.17567(8) 0.41272(6) 0.26000(4) 0.0258(2) Uani 1 1 d . . . . .
F00A F 0.2127(2) 0.41541(14) 0.19750(9) 0.0428(6) Uani 1 1 d . . . . .
F00B F 0.1367(2) 0.41031(15) 0.32209(9) 0.0463(6) Uani 1 1 d . . . . .
F00C F 0.0479(2) 0.45048(16) 0.25300(11) 0.0500(7) Uani 1 1 d . . . . .
F00J F 0.1874(2) 0.49481(15) 0.26598(11) 0.0543(7) Uani 1 1 d . . . . .
F00K F 0.3030(2) 0.37390(18) 0.26612(11) 0.0581(8) Uani 1 1 d . . . . .
F008 F 0.1629(2) 0.33034(13) 0.25354(9) 0.0428(6) Uani 1 1 d . . . . .
P004 P -0.33779(9) 0.90407(6) 0.19886(4) 0.0315(2) Uani 1 1 d . . . . .
F00D F -0.4427(2) 0.96644(15) 0.18055(10) 0.0479(7) Uani 1 1 d . . . . .
F00E F -0.2598(2) 0.95467(14) 0.17763(10) 0.0439(6) Uani 1 1 d . . . . .
F00F F -0.3650(2) 0.94440(16) 0.25535(10) 0.0486(7) Uani 1 1 d . . . . .
F00G F -0.2330(2) 0.84123(14) 0.21719(10) 0.0491(7) Uani 1 1 d . . . . .
F00I F -0.4159(3) 0.85271(17) 0.22021(10) 0.0585(8) Uani 1 1 d . . . . .
F009 F -0.3117(2) 0.86281(14) 0.14249(9) 0.0417(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
Cu01 N00O 2.126(3) . ?
Cu01 N00Q 2.136(3) . ?
Cu01 C00T 1.915(4) . ?
N00L C00T 1.343(4) . ?
N00L C01D 1.426(4) . ?
N00L C025 1.477(4) . ?
N00O C01C 1.281(5) . ?
N00O C013 1.435(5) . ?
N00Q C00Y 1.437(4) . ?
N00Q C01J 1.276(4) . ?
N00S C00T 1.345(5) . ?
N00S C01M 1.432(4) . ?
N00S C02B 1.472(4) . ?
C00V H00V 0.9500 . ?
C00V C010 1.390(5) . ?
C00V C022 1.392(5) . ?
C00W C00Y 1.384(5) . ?
C00W C01K 1.384(5) . ?
C00W C01L 1.503(5) . ?
C00Y C010 1.387(5) . ?
C01C C01J 1.495(5) . ?
C01C C01O 1.470(5) . ?
C01D C015 1.405(5) . ?
C01D C017 1.395(5) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.370(5) . ?
C01F C029 1.418(5) . ?
C01I H01I 0.9500 . ?
C01I C01X 1.371(5) . ?
C01I C017 1.398(5) . ?
C01J C02I 1.477(5) . ?
C01K H01K 0.9500 . ?
C01K C022 1.383(5) . ?
C01L H01C 0.9800 . ?
C01L H01D 0.9800 . ?
C01L H01G 0.9800 . ?
C01M C02V 1.396(5) . ?
C01M C020 1.389(5) . ?
C01O C02D 1.412(5) . ?
C01X H01X 0.9500 . ?
C01X C02A 1.378(5) . ?
C02A H02G 0.9500 . ?
C02A C015 1.390(5) . ?
C02B H02H 0.9900 . ?
C02B H02I 0.9900 . ?
C02B C025 1.513(5) . ?
C02D C02I 1.409(5) . ?
C02D C02K 1.397(5) . ?
C02I C02X 1.376(6) . ?
C02K C02M 1.413(6) . ?
C02K C031 1.409(6) . ?
C02L H02K 0.9800 . ?
C02L H02L 0.9800 . ?
C02L H02M 0.9800 . ?
C02L C022 1.499(5) . ?
C02M H02N 0.9500 . ?
C02M C029 1.370(6) . ?
C02N H02P 1.0000 . ?
C02N C03M 1.521(6) . ?
C02N C03S 1.521(5) . ?
C02N C017 1.515(5) . ?
C02P H02Q 0.9500 . ?
C02P C026 1.381(5) . ?
C02P C027 1.385(6) . ?
C02Q C02U 1.389(6) . ?
C02Q C03D 1.501(5) . ?
C02Q C013 1.387(5) . ?
C02S H02S 1.0000 . ?
C02S C03Y 1.525(6) . ?
C02S C03Z 1.526(6) . ?
C02S C020 1.517(6) . ?
C02U H02U 0.9500 . ?
C02U C027 1.381(6) . ?
C02V C03F 1.526(6) . ?
C02V C03G 1.392(6) . ?
C02X H02X 0.9500 . ?
C02X C034 1.415(5) . ?
C03B H0AA 0.9800 . ?
C03B H 0.9800 . ?
C03B HA 0.9800 . ?
C03B C010 1.510(5) . ?
C03D H1AA 0.9800 . ?
C03D HB 0.9800 . ?
C03D HC 0.9800 . ?
C03F H2AA 1.0000 . ?
C03F C03Q 1.501(6) . ?
C03F C03U 1.520(6) . ?
C03G H3AA 0.9500 . ?
C03G C03P 1.372(8) . ?
C03L H4AA 0.9500 . ?
C03L C03P 1.371(8) . ?
C03L C020 1.388(6) . ?
C03M H5AA 0.9800 . ?
C03M HD 0.9800 . ?
C03M HE 0.9800 . ?
C03N H6AA 0.9800 . ?
C03N HF 0.9800 . ?
C03N HG 0.9800 . ?
C03N C027 1.506(6) . ?
C03P H7AA 0.9500 . ?
C03Q H8AA 0.9800 . ?
C03Q HH 0.9800 . ?
C03Q HI 0.9800 . ?
C03S H9AA 0.9800 . ?
C03S HJ 0.9800 . ?
C03S HK 0.9800 . ?
C03T H0BA 0.9800 . ?
C03T HL 0.9800 . ?
C03T HM 0.9800 . ?
C03T C023 1.497(6) . ?
C03U H1BA 0.9800 . ?
C03U HN 0.9800 . ?
C03U HO 0.9800 . ?
C03Y H2BA 0.9800 . ?
C03Y HP 0.9800 . ?
C03Y HQ 0.9800 . ?
C03Z H3BA 0.9800 . ?
C03Z HR 0.9800 . ?
C03Z HS 0.9800 . ?
C013 C026 1.389(5) . ?
C015 C023 1.522(5) . ?
C023 H023 1.0000 . ?
C023 C041 1.543(6) . ?
C025 H02R 0.9900 . ?
C025 H02V 0.9900 . ?
C026 C038 1.504(5) . ?
C029 H029 0.9500 . ?
C031 H031 0.9500 . ?
C031 C034 1.375(6) . ?
C034 H034 0.9500 . ?
C038 H4BA 0.9800 . ?
C038 HT 0.9800 . ?
C038 HU 0.9800 . ?
C041 H04G 0.9800 . ?
C041 H04H 0.9800 . ?
C041 H04I 0.9800 . ?
Cu02 N00P 2.087(3) . ?
Cu02 N00R 2.154(3) . ?
Cu02 C00U 1.914(4) . ?
N00M C00U 1.343(4) . ?
N00M C012 1.423(4) . ?
N00M C028 1.471(5) . ?
N00N C00U 1.339(4) . ?
N00N C01N 1.426(4) . ?
N00N C01S 1.474(4) . ?
N00P C00Z 1.442(4) . ?
N00P C018 1.273(4) . ?
N00R C01H 1.445(4) . ?
N00R C011 1.269(5) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C01Z 1.524(7) . ?
C00X C01B 1.416(5) . ?
C00X C014 1.409(5) . ?
C00X C019 1.398(5) . ?
C00Z C01U 1.393(5) . ?
C00Z C024 1.385(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C01Z 1.524(7) . ?
C01A C01V 1.397(5) . ?
C01A C02J 1.507(5) . ?
C01A C012 1.396(5) . ?
C01B C01E 1.380(5) . ?
C01B C018 1.457(5) . ?
C01E H01E 0.9500 . ?
C01E C01W 1.404(5) . ?
C01H C01Q 1.394(5) . ?
C01H C02G 1.386(5) . ?
C01N C02E 1.395(5) . ?
C01N C02R 1.390(5) . ?
C01P H01P 0.9500 . ?
C01P C01W 1.372(5) . ?
C01P C019 1.418(5) . ?
C01Q C02H 1.496(6) . ?
C01Q C030 1.395(5) . ?
C01R H01R 0.9500 . ?
C01R C02F 1.372(5) . ?
C01R C021 1.406(5) . ?
C01S H01A 0.9900 . ?
C01S H01B 0.9900 . ?
C01S C028 1.508(5) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.377(5) . ?
C01T C01Y 1.381(6) . ?
C01U C02O 1.386(5) . ?
C01U C039 1.492(5) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C016 1.396(5) . ?
C01Z C016 1.524(5) . ?
C01Z C043 1.533(7) . ?
C01Z C045 1.525(7) . ?
C02E C02W 1.397(5) . ?
C02E C02Y 1.529(6) . ?
C02F H02F 0.9500 . ?
C02F C019 1.411(5) . ?
C02G C03O 1.495(6) . ?
C02G C035 1.403(6) . ?
C02H H02A 0.9800 . ?
C02H H02B 0.9800 . ?
C02H H02C 0.9800 . ?
C02J H02J 1.0000 . ?
C02J C03E 1.520(6) . ?
C02J C03J 1.529(6) . ?
C02O H02O 0.9500 . ?
C02O C037 1.382(6) . ?
C02R C02Z 1.516(5) . ?
C02R C033 1.395(5) . ?
C02T H02T 0.9500 . ?
C02T C02W 1.368(6) . ?
C02T C033 1.370(6) . ?
C02W H02W 0.9500 . ?
C02Y H02Y 1.0000 . ?
C02Y C03H 1.497(6) . ?
C02Y C03I 1.501(6) . ?
C02Z H02Z 1.0000 . ?
C02Z C03C 1.524(6) . ?
C02Z C03V 1.517(6) . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C03A C024 1.497(5) . ?
C03C H03D 0.9800 . ?
C03C H03E 0.9800 . ?
C03C H03F 0.9800 . ?
C03E H03G 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03H H03J 0.9800 . ?
C03H H03K 0.9800 . ?
C03H H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03I H03N 0.9800 . ?
C03I H03O 0.9800 . ?
C03J H03P 0.9800 . ?
C03J H03Q 0.9800 . ?
C03J H03R 0.9800 . ?
C03O H03S 0.9800 . ?
C03O H03T 0.9800 . ?
C03O H03U 0.9800 . ?
C03V H03V 0.9800 . ?
C03V H03W 0.9800 . ?
C03V H03X 0.9800 . ?
C03W H03Y 0.9800 . ?
C03W HV 0.9800 . ?
C03W HW 0.9800 . ?
C03W C037 1.506(5) . ?
C03X H03Z 0.9800 . ?
C03X HX 0.9800 . ?
C03X HY 0.9800 . ?
C03X C032 1.506(6) . ?
C011 C014 1.465(5) . ?
C011 C018 1.506(5) . ?
C012 C016 1.403(5) . ?
C014 C021 1.375(5) . ?
C021 H021 0.9500 . ?
C024 C036 1.392(5) . ?
C028 H02D 0.9900 . ?
C028 H02E 0.9900 . ?
C030 H030 0.9500 . ?
C030 C032 1.359(7) . ?
C032 C035 1.386(7) . ?
C033 H033 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C037 1.379(6) . ?
C039 H03 0.9800 . ?
C039 HZ 0.9800 . ?
C039 H6BA 0.9800 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?
C045 H04D 0.9800 . ?
C045 H04E 0.9800 . ?
C045 H04F 0.9800 . ?
Cl0A C0AA 1.765(8) . ?
Cl1A C0AA 1.715(7) . ?
C0AA H0AB 0.9900 . ?
C0AA H0AC 0.9900 . ?
Cl0B C0AB 1.954(18) . ?
Cl0B Cl2A 1.947(15) 2_575 ?
Cl1B C0AB 1.727(17) . ?
C0AB H0AD 0.9900 . ?
C0AB H0AE 0.9900 . ?
Cl1 C7 1.750(7) . ?
Cl2 C7 1.773(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Cl2A Cl0B 1.947(14) 2_575 ?
Cl2A C7A 1.717(8) . ?
Cl3A C7A 1.741(8) . ?
C7A H7AB 0.9900 . ?
C7A H7AC 0.9900 . ?
Cl05 C03R 1.750(5) . ?
Cl06 C03R 1.750(4) . ?
C03R H5BA 0.9900 . ?
C03R H7BA 0.9900 . ?
P003 F00A 1.596(3) . ?
P003 F00B 1.589(3) . ?
P003 F00C 1.589(3) . ?
P003 F00J 1.583(3) . ?
P003 F00K 1.581(3) . ?
P003 F008 1.595(3) . ?
P004 F00D 1.590(3) . ?
P004 F00E 1.583(3) . ?
P004 F00F 1.587(3) . ?
P004 F00G 1.592(3) . ?
P004 F00I 1.596(3) . ?
P004 F009 1.594(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
N00O Cu01 N00Q 79.10(11) . . ?
C00T Cu01 N00O 138.39(13) . . ?
C00T Cu01 N00Q 142.48(13) . . ?
C00T N00L C01D 126.7(3) . . ?
C00T N00L C025 113.5(3) . . ?
C01D N00L C025 119.4(3) . . ?
C01C N00O Cu01 112.0(2) . . ?
C01C N00O C013 118.6(3) . . ?
C013 N00O Cu01 129.4(2) . . ?
C00Y N00Q Cu01 130.2(2) . . ?
C01J N00Q Cu01 111.6(2) . . ?
C01J N00Q C00Y 118.1(3) . . ?
C00T N00S C01M 124.6(3) . . ?
C00T N00S C02B 113.4(3) . . ?
C01M N00S C02B 119.8(3) . . ?
N00L C00T Cu01 128.3(3) . . ?
N00L C00T N00S 106.3(3) . . ?
N00S C00T Cu01 125.5(2) . . ?
C010 C00V H00V 118.9 . . ?
C010 C00V C022 122.2(3) . . ?
C022 C00V H00V 118.9 . . ?
C00Y C00W C01L 120.6(3) . . ?
C01K C00W C00Y 118.6(3) . . ?
C01K C00W C01L 120.8(3) . . ?
C00W C00Y N00Q 117.6(3) . . ?
C00W C00Y C010 121.9(3) . . ?
C010 C00Y N00Q 120.4(3) . . ?
N00O C01C C01J 118.2(3) . . ?
N00O C01C C01O 134.3(3) . . ?
C01O C01C C01J 107.5(3) . . ?
C015 C01D N00L 117.9(3) . . ?
C017 C01D N00L 119.7(3) . . ?
C017 C01D C015 122.1(3) . . ?
C01O C01F H01F 121.1 . . ?
C01O C01F C029 117.8(4) . . ?
C029 C01F H01F 121.1 . . ?
C01X C01I H01I 119.7 . . ?
C01X C01I C017 120.6(3) . . ?
C017 C01I H01I 119.7 . . ?
N00Q C01J C01C 118.7(3) . . ?
N00Q C01J C02I 134.1(3) . . ?
C02I C01J C01C 107.1(3) . . ?
C00W C01K H01K 119.1 . . ?
C022 C01K C00W 121.8(3) . . ?
C022 C01K H01K 119.1 . . ?
C00W C01L H01C 109.5 . . ?
C00W C01L H01D 109.5 . . ?
C00W C01L H01G 109.5 . . ?
H01C C01L H01D 109.5 . . ?
H01C C01L H01G 109.5 . . ?
H01D C01L H01G 109.5 . . ?
C02V C01M N00S 118.2(3) . . ?
C020 C01M N00S 118.8(3) . . ?
C020 C01M C02V 122.7(3) . . ?
C01F C01O C01C 134.8(4) . . ?
C01F C01O C02D 119.7(3) . . ?
C02D C01O C01C 105.5(3) . . ?
C01I C01X H01X 119.6 . . ?
C01I C01X C02A 120.8(3) . . ?
C02A C01X H01X 119.6 . . ?
C01X C02A H02G 119.5 . . ?
C01X C02A C015 121.0(3) . . ?
C015 C02A H02G 119.5 . . ?
N00S C02B H02H 111.5 . . ?
N00S C02B H02I 111.5 . . ?
N00S C02B C025 101.5(3) . . ?
H02H C02B H02I 109.3 . . ?
C025 C02B H02H 111.5 . . ?
C025 C02B H02I 111.5 . . ?
C02I C02D C01O 114.4(3) . . ?
C02K C02D C01O 122.9(3) . . ?
C02K C02D C02I 122.7(4) . . ?
C02D C02I C01J 105.5(3) . . ?
C02X C02I C01J 134.6(4) . . ?
C02X C02I C02D 119.8(3) . . ?
C02D C02K C02M 116.4(4) . . ?
C02D C02K C031 116.7(4) . . ?
C031 C02K C02M 126.9(4) . . ?
H02K C02L H02L 109.5 . . ?
H02K C02L H02M 109.5 . . ?
H02L C02L H02M 109.5 . . ?
C022 C02L H02K 109.5 . . ?
C022 C02L H02L 109.5 . . ?
C022 C02L H02M 109.5 . . ?
C02K C02M H02N 119.7 . . ?
C029 C02M C02K 120.6(4) . . ?
C029 C02M H02N 119.7 . . ?
C03M C02N H02P 107.8 . . ?
C03M C02N C03S 110.5(4) . . ?
C03S C02N H02P 107.8 . . ?
C017 C02N H02P 107.8 . . ?
C017 C02N C03M 111.5(3) . . ?
C017 C02N C03S 111.2(3) . . ?
C026 C02P H02Q 119.0 . . ?
C026 C02P C027 122.1(4) . . ?
C027 C02P H02Q 119.0 . . ?
C02U C02Q C03D 120.9(4) . . ?
C013 C02Q C02U 118.0(3) . . ?
C013 C02Q C03D 121.1(4) . . ?
C03Y C02S H02S 107.8 . . ?
C03Y C02S C03Z 111.5(4) . . ?
C03Z C02S H02S 107.8 . . ?
C020 C02S H02S 107.8 . . ?
C020 C02S C03Y 110.5(4) . . ?
C020 C02S C03Z 111.1(4) . . ?
C02Q C02U H02U 118.9 . . ?
C027 C02U C02Q 122.1(4) . . ?
C027 C02U H02U 118.9 . . ?
C01M C02V C03F 121.2(4) . . ?
C03G C02V C01M 117.1(4) . . ?
C03G C02V C03F 121.7(4) . . ?
C02I C02X H02X 121.1 . . ?
C02I C02X C034 117.9(4) . . ?
C034 C02X H02X 121.1 . . ?
H0AA C03B H 109.5 . . ?
H0AA C03B HA 109.5 . . ?
H C03B HA 109.5 . . ?
C010 C03B H0AA 109.5 . . ?
C010 C03B H 109.5 . . ?
C010 C03B HA 109.5 . . ?
C02Q C03D H1AA 109.5 . . ?
C02Q C03D HB 109.5 . . ?
C02Q C03D HC 109.5 . . ?
H1AA C03D HB 109.5 . . ?
H1AA C03D HC 109.5 . . ?
HB C03D HC 109.5 . . ?
C02V C03F H2AA 106.7 . . ?
C03Q C03F C02V 113.8(4) . . ?
C03Q C03F H2AA 106.7 . . ?
C03Q C03F C03U 109.0(4) . . ?
C03U C03F C02V 113.5(4) . . ?
C03U C03F H2AA 106.7 . . ?
C02V C03G H3AA 119.7 . . ?
C03P C03G C02V 120.6(4) . . ?
C03P C03G H3AA 119.7 . . ?
C03P C03L H4AA 119.8 . . ?
C03P C03L C020 120.5(5) . . ?
C020 C03L H4AA 119.8 . . ?
C02N C03M H5AA 109.5 . . ?
C02N C03M HD 109.5 . . ?
C02N C03M HE 109.5 . . ?
H5AA C03M HD 109.5 . . ?
H5AA C03M HE 109.5 . . ?
HD C03M HE 109.5 . . ?
H6AA C03N HF 109.5 . . ?
H6AA C03N HG 109.5 . . ?
HF C03N HG 109.5 . . ?
C027 C03N H6AA 109.5 . . ?
C027 C03N HF 109.5 . . ?
C027 C03N HG 109.5 . . ?
C03G C03P H7AA 119.4 . . ?
C03L C03P C03G 121.1(4) . . ?
C03L C03P H7AA 119.4 . . ?
C03F C03Q H8AA 109.5 . . ?
C03F C03Q HH 109.5 . . ?
C03F C03Q HI 109.5 . . ?
H8AA C03Q HH 109.5 . . ?
H8AA C03Q HI 109.5 . . ?
HH C03Q HI 109.5 . . ?
C02N C03S H9AA 109.5 . . ?
C02N C03S HJ 109.5 . . ?
C02N C03S HK 109.5 . . ?
H9AA C03S HJ 109.5 . . ?
H9AA C03S HK 109.5 . . ?
HJ C03S HK 109.5 . . ?
H0BA C03T HL 109.5 . . ?
H0BA C03T HM 109.5 . . ?
HL C03T HM 109.5 . . ?
C023 C03T H0BA 109.5 . . ?
C023 C03T HL 109.5 . . ?
C023 C03T HM 109.5 . . ?
C03F C03U H1BA 109.5 . . ?
C03F C03U HN 109.5 . . ?
C03F C03U HO 109.5 . . ?
H1BA C03U HN 109.5 . . ?
H1BA C03U HO 109.5 . . ?
HN C03U HO 109.5 . . ?
C02S C03Y H2BA 109.5 . . ?
C02S C03Y HP 109.5 . . ?
C02S C03Y HQ 109.5 . . ?
H2BA C03Y HP 109.5 . . ?
H2BA C03Y HQ 109.5 . . ?
HP C03Y HQ 109.5 . . ?
C02S C03Z H3BA 109.5 . . ?
C02S C03Z HR 109.5 . . ?
C02S C03Z HS 109.5 . . ?
H3BA C03Z HR 109.5 . . ?
H3BA C03Z HS 109.5 . . ?
HR C03Z HS 109.5 . . ?
C00V C010 C03B 119.5(3) . . ?
C00Y C010 C00V 117.7(3) . . ?
C00Y C010 C03B 122.8(3) . . ?
C02Q C013 N00O 120.7(3) . . ?
C02Q C013 C026 121.6(3) . . ?
C026 C013 N00O 117.7(3) . . ?
C01D C015 C023 121.1(3) . . ?
C02A C015 C01D 117.5(3) . . ?
C02A C015 C023 121.4(3) . . ?
C01D C017 C01I 117.9(3) . . ?
C01D C017 C02N 122.1(3) . . ?
C01I C017 C02N 120.0(3) . . ?
C01M C020 C02S 122.7(3) . . ?
C03L C020 C01M 117.7(4) . . ?
C03L C020 C02S 119.6(4) . . ?
C00V C022 C02L 121.0(3) . . ?
C01K C022 C00V 117.9(3) . . ?
C01K C022 C02L 121.2(3) . . ?
C03T C023 C015 112.6(3) . . ?
C03T C023 H023 108.1 . . ?
C03T C023 C041 107.5(4) . . ?
C015 C023 H023 108.1 . . ?
C015 C023 C041 112.3(3) . . ?
C041 C023 H023 108.1 . . ?
N00L C025 C02B 101.4(3) . . ?
N00L C025 H02R 111.5 . . ?
N00L C025 H02V 111.5 . . ?
C02B C025 H02R 111.5 . . ?
C02B C025 H02V 111.5 . . ?
H02R C025 H02V 109.3 . . ?
C02P C026 C013 118.2(3) . . ?
C02P C026 C038 121.1(3) . . ?
C013 C026 C038 120.6(3) . . ?
C02P C027 C03N 120.9(4) . . ?
C02U C027 C02P 117.9(4) . . ?
C02U C027 C03N 121.1(4) . . ?
C01F C029 H029 118.8 . . ?
C02M C029 C01F 122.4(4) . . ?
C02M C029 H029 118.8 . . ?
C02K C031 H031 119.7 . . ?
C034 C031 C02K 120.6(4) . . ?
C034 C031 H031 119.7 . . ?
C02X C034 H034 118.9 . . ?
C031 C034 C02X 122.3(4) . . ?
C031 C034 H034 118.9 . . ?
C026 C038 H4BA 109.5 . . ?
C026 C038 HT 109.5 . . ?
C026 C038 HU 109.5 . . ?
H4BA C038 HT 109.5 . . ?
H4BA C038 HU 109.5 . . ?
HT C038 HU 109.5 . . ?
C023 C041 H04G 109.5 . . ?
C023 C041 H04H 109.5 . . ?
C023 C041 H04I 109.5 . . ?
H04G C041 H04H 109.5 . . ?
H04G C041 H04I 109.5 . . ?
H04H C041 H04I 109.5 . . ?
N00P Cu02 N00R 78.87(11) . . ?
C00U Cu02 N00P 138.43(13) . . ?
C00U Cu02 N00R 142.70(13) . . ?
C00U N00M C012 127.0(3) . . ?
C00U N00M C028 113.2(3) . . ?
C012 N00M C028 119.7(3) . . ?
C00U N00N C01N 126.2(3) . . ?
C00U N00N C01S 113.3(3) . . ?
C01N N00N C01S 119.3(3) . . ?
C00Z N00P Cu02 128.7(2) . . ?
C018 N00P Cu02 113.5(2) . . ?
C018 N00P C00Z 117.8(3) . . ?
C01H N00R Cu02 130.7(2) . . ?
C011 N00R Cu02 111.6(2) . . ?
C011 N00R C01H 117.5(3) . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01Z C0 H0A 109.5 . . ?
C01Z C0 H0B 109.5 . . ?
C01Z C0 H0C 109.5 . . ?
N00M C00U Cu02 128.3(3) . . ?
N00N C00U Cu02 125.1(2) . . ?
N00N C00U N00M 106.6(3) . . ?
C014 C00X C01B 113.9(3) . . ?
C019 C00X C01B 123.1(3) . . ?
C019 C00X C014 123.0(3) . . ?
C01U C00Z N00P 117.2(3) . . ?
C024 C00Z N00P 120.5(3) . . ?
C024 C00Z C01U 122.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01Z C1 H1A 109.5 . . ?
C01Z C1 H1B 109.5 . . ?
C01Z C1 H1C 109.5 . . ?
C01V C01A C02J 120.6(3) . . ?
C012 C01A C01V 117.3(3) . . ?
C012 C01A C02J 122.1(3) . . ?
C00X C01B C018 105.9(3) . . ?
C01E C01B C00X 119.0(3) . . ?
C01E C01B C018 135.1(3) . . ?
C01B C01E H01E 120.8 . . ?
C01B C01E C01W 118.4(3) . . ?
C01W C01E H01E 120.8 . . ?
C01Q C01H N00R 116.7(3) . . ?
C02G C01H N00R 121.5(3) . . ?
C02G C01H C01Q 121.8(3) . . ?
C02E C01N N00N 118.1(3) . . ?
C02R C01N N00N 118.7(3) . . ?
C02R C01N C02E 122.9(3) . . ?
C01W C01P H01P 119.7 . . ?
C01W C01P C019 120.5(3) . . ?
C019 C01P H01P 119.7 . . ?
C01H C01Q C02H 120.2(3) . . ?
C01H C01Q C030 118.2(4) . . ?
C030 C01Q C02H 121.6(4) . . ?
C02F C01R H01R 118.5 . . ?
C02F C01R C021 123.0(3) . . ?
C021 C01R H01R 118.5 . . ?
N00N C01S H01A 111.5 . . ?
N00N C01S H01B 111.5 . . ?
N00N C01S C028 101.5(3) . . ?
H01A C01S H01B 109.3 . . ?
C028 C01S H01A 111.5 . . ?
C028 C01S H01B 111.5 . . ?
C01V C01T H01T 119.7 . . ?
C01V C01T C01Y 120.7(3) . . ?
C01Y C01T H01T 119.7 . . ?
C00Z C01U C039 120.8(3) . . ?
C02O C01U C00Z 117.1(3) . . ?
C02O C01U C039 122.1(3) . . ?
C01A C01V H01V 119.4 . . ?
C01T C01V C01A 121.2(3) . . ?
C01T C01V H01V 119.4 . . ?
C01E C01W H01W 118.7 . . ?
C01P C01W C01E 122.6(3) . . ?
C01P C01W H01W 118.7 . . ?
C01T C01Y H01Y 119.8 . . ?
C01T C01Y C016 120.5(3) . . ?
C016 C01Y H01Y 119.8 . . ?
C1 C01Z C0 110.3(7) . . ?
C016 C01Z C0 110.8(5) . . ?
C016 C01Z C1 110.5(4) . . ?
C016 C01Z C043 112.4(4) . . ?
C016 C01Z C045 112.8(4) . . ?
C045 C01Z C043 108.2(6) . . ?
C01N C02E C02W 117.1(4) . . ?
C01N C02E C02Y 121.8(3) . . ?
C02W C02E C02Y 121.0(3) . . ?
C01R C02F H02F 120.0 . . ?
C01R C02F C019 120.1(3) . . ?
C019 C02F H02F 120.0 . . ?
C01H C02G C03O 122.2(4) . . ?
C01H C02G C035 117.1(4) . . ?
C035 C02G C03O 120.7(4) . . ?
C01Q C02H H02A 109.5 . . ?
C01Q C02H H02B 109.5 . . ?
C01Q C02H H02C 109.5 . . ?
H02A C02H H02B 109.5 . . ?
H02A C02H H02C 109.5 . . ?
H02B C02H H02C 109.5 . . ?
C01A C02J H02J 107.9 . . ?
C01A C02J C03E 111.1(3) . . ?
C01A C02J C03J 111.6(3) . . ?
C03E C02J H02J 107.9 . . ?
C03E C02J C03J 110.3(4) . . ?
C03J C02J H02J 107.9 . . ?
C01U C02O H02O 118.7 . . ?
C037 C02O C01U 122.6(4) . . ?
C037 C02O H02O 118.7 . . ?
C01N C02R C02Z 122.2(3) . . ?
C01N C02R C033 117.4(4) . . ?
C033 C02R C02Z 120.4(4) . . ?
C02W C02T H02T 119.3 . . ?
C02W C02T C033 121.4(4) . . ?
C033 C02T H02T 119.3 . . ?
C02E C02W H02W 119.7 . . ?
C02T C02W C02E 120.6(4) . . ?
C02T C02W H02W 119.7 . . ?
C02E C02Y H02Y 105.5 . . ?
C03H C02Y C02E 115.2(4) . . ?
C03H C02Y H02Y 105.5 . . ?
C03H C02Y C03I 110.3(4) . . ?
C03I C02Y C02E 114.0(4) . . ?
C03I C02Y H02Y 105.5 . . ?
C02R C02Z H02Z 107.7 . . ?
C02R C02Z C03C 110.9(4) . . ?
C03C C02Z H02Z 107.7 . . ?
C03V C02Z C02R 111.8(4) . . ?
C03V C02Z H02Z 107.7 . . ?
C03V C02Z C03C 110.8(4) . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C024 C03A H03A 109.5 . . ?
C024 C03A H03B 109.5 . . ?
C024 C03A H03C 109.5 . . ?
C02Z C03C H03D 109.5 . . ?
C02Z C03C H03E 109.5 . . ?
C02Z C03C H03F 109.5 . . ?
H03D C03C H03E 109.5 . . ?
H03D C03C H03F 109.5 . . ?
H03E C03C H03F 109.5 . . ?
C02J C03E H03G 109.5 . . ?
C02J C03E H03H 109.5 . . ?
C02J C03E H03I 109.5 . . ?
H03G C03E H03H 109.5 . . ?
H03G C03E H03I 109.5 . . ?
H03H C03E H03I 109.5 . . ?
C02Y C03H H03J 109.5 . . ?
C02Y C03H H03K 109.5 . . ?
C02Y C03H H03L 109.5 . . ?
H03J C03H H03K 109.5 . . ?
H03J C03H H03L 109.5 . . ?
H03K C03H H03L 109.5 . . ?
C02Y C03I H03M 109.5 . . ?
C02Y C03I H03N 109.5 . . ?
C02Y C03I H03O 109.5 . . ?
H03M C03I H03N 109.5 . . ?
H03M C03I H03O 109.5 . . ?
H03N C03I H03O 109.5 . . ?
C02J C03J H03P 109.5 . . ?
C02J C03J H03Q 109.5 . . ?
C02J C03J H03R 109.5 . . ?
H03P C03J H03Q 109.5 . . ?
H03P C03J H03R 109.5 . . ?
H03Q C03J H03R 109.5 . . ?
C02G C03O H03S 109.5 . . ?
C02G C03O H03T 109.5 . . ?
C02G C03O H03U 109.5 . . ?
H03S C03O H03T 109.5 . . ?
H03S C03O H03U 109.5 . . ?
H03T C03O H03U 109.5 . . ?
C02Z C03V H03V 109.5 . . ?
C02Z C03V H03W 109.5 . . ?
C02Z C03V H03X 109.5 . . ?
H03V C03V H03W 109.5 . . ?
H03V C03V H03X 109.5 . . ?
H03W C03V H03X 109.5 . . ?
H03Y C03W HV 109.5 . . ?
H03Y C03W HW 109.5 . . ?
HV C03W HW 109.5 . . ?
C037 C03W H03Y 109.5 . . ?
C037 C03W HV 109.5 . . ?
C037 C03W HW 109.5 . . ?
H03Z C03X HX 109.5 . . ?
H03Z C03X HY 109.5 . . ?
HX C03X HY 109.5 . . ?
C032 C03X H03Z 109.5 . . ?
C032 C03X HX 109.5 . . ?
C032 C03X HY 109.5 . . ?
N00R C011 C014 135.2(3) . . ?
N00R C011 C018 117.7(3) . . ?
C014 C011 C018 107.1(3) . . ?
C01A C012 N00M 119.4(3) . . ?
C01A C012 C016 122.5(3) . . ?
C016 C012 N00M 117.9(3) . . ?
C00X C014 C011 105.8(3) . . ?
C021 C014 C00X 119.4(3) . . ?
C021 C014 C011 134.8(3) . . ?
C01Y C016 C01Z 121.0(3) . . ?
C01Y C016 C012 117.8(3) . . ?
C012 C016 C01Z 121.2(3) . . ?
N00P C018 C01B 134.6(3) . . ?
N00P C018 C011 118.0(3) . . ?
C01B C018 C011 107.3(3) . . ?
C00X C019 C01P 116.3(3) . . ?
C00X C019 C02F 116.6(3) . . ?
C02F C019 C01P 127.1(3) . . ?
C01R C021 H021 121.0 . . ?
C014 C021 C01R 117.9(3) . . ?
C014 C021 H021 121.0 . . ?
C00Z C024 C03A 121.3(3) . . ?
C00Z C024 C036 118.0(3) . . ?
C036 C024 C03A 120.6(4) . . ?
N00M C028 C01S 101.9(3) . . ?
N00M C028 H02D 111.4 . . ?
N00M C028 H02E 111.4 . . ?
C01S C028 H02D 111.4 . . ?
C01S C028 H02E 111.4 . . ?
H02D C028 H02E 109.3 . . ?
C01Q C030 H030 119.0 . . ?
C032 C030 C01Q 122.0(4) . . ?
C032 C030 H030 119.0 . . ?
C030 C032 C03X 121.0(5) . . ?
C030 C032 C035 118.4(4) . . ?
C035 C032 C03X 120.5(5) . . ?
C02R C033 H033 119.8 . . ?
C02T C033 C02R 120.4(4) . . ?
C02T C033 H033 119.8 . . ?
C02G C035 H035 118.8 . . ?
C032 C035 C02G 122.4(4) . . ?
C032 C035 H035 118.8 . . ?
C024 C036 H036 119.2 . . ?
C037 C036 C024 121.6(4) . . ?
C037 C036 H036 119.2 . . ?
C02O C037 C03W 120.5(4) . . ?
C036 C037 C02O 118.3(4) . . ?
C036 C037 C03W 121.2(4) . . ?
C01U C039 H03 109.5 . . ?
C01U C039 HZ 109.5 . . ?
C01U C039 H6BA 109.5 . . ?
H03 C039 HZ 109.5 . . ?
H03 C039 H6BA 109.5 . . ?
HZ C039 H6BA 109.5 . . ?
C01Z C043 H04A 109.5 . . ?
C01Z C043 H04B 109.5 . . ?
C01Z C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
C01Z C045 H04D 109.5 . . ?
C01Z C045 H04E 109.5 . . ?
C01Z C045 H04F 109.5 . . ?
H04D C045 H04E 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 109.5 . . ?
Cl0A C0AA H0AB 109.1 . . ?
Cl0A C0AA H0AC 109.1 . . ?
Cl1A C0AA Cl0A 112.3(6) . . ?
Cl1A C0AA H0AB 109.1 . . ?
Cl1A C0AA H0AC 109.1 . . ?
H0AB C0AA H0AC 107.9 . . ?
Cl2A Cl0B C0AB 140.1(8) 2_575 . ?
Cl0B C0AB H0AD 112.4 . . ?
Cl0B C0AB H0AE 112.4 . . ?
Cl1B C0AB Cl0B 96.7(9) . . ?
Cl1B C0AB H0AD 112.4 . . ?
Cl1B C0AB H0AE 112.4 . . ?
H0AD C0AB H0AE 110.0 . . ?
Cl1 C7 Cl2 108.4(5) . . ?
Cl1 C7 H7A 110.0 . . ?
Cl1 C7 H7B 110.0 . . ?
Cl2 C7 H7A 110.0 . . ?
Cl2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C7A Cl2A Cl0B 134.7(10) . 2_575 ?
Cl2A C7A Cl3A 116.3(10) . . ?
Cl2A C7A H7AB 108.2 . . ?
Cl2A C7A H7AC 108.2 . . ?
Cl3A C7A H7AB 108.2 . . ?
Cl3A C7A H7AC 108.2 . . ?
H7AB C7A H7AC 107.4 . . ?
Cl05 C03R H5BA 109.3 . . ?
Cl05 C03R H7BA 109.3 . . ?
Cl06 C03R Cl05 111.5(2) . . ?
Cl06 C03R H5BA 109.3 . . ?
Cl06 C03R H7BA 109.3 . . ?
H5BA C03R H7BA 108.0 . . ?
F00B P003 F00A 179.05(15) . . ?
F00B P003 F00C 89.11(15) . . ?
F00B P003 F008 89.91(14) . . ?
F00C P003 F00A 89.97(14) . . ?
F00C P003 F008 89.66(16) . . ?
F00J P003 F00A 89.81(14) . . ?
F00J P003 F00B 90.43(14) . . ?
F00J P003 F00C 89.84(17) . . ?
F00J P003 F008 179.39(17) . . ?
F00K P003 F00A 89.34(15) . . ?
F00K P003 F00B 91.57(16) . . ?
F00K P003 F00C 178.87(17) . . ?
F00K P003 F00J 91.05(17) . . ?
F00K P003 F008 89.44(16) . . ?
F008 P003 F00A 89.85(14) . . ?
F00D P004 F00G 179.67(16) . . ?
F00D P004 F00I 89.88(18) . . ?
F00D P004 F009 89.32(14) . . ?
F00E P004 F00D 90.35(16) . . ?
F00E P004 F00F 90.18(15) . . ?
F00E P004 F00G 89.95(16) . . ?
F00E P004 F00I 179.7(2) . . ?
F00E P004 F009 90.72(15) . . ?
F00F P004 F00D 90.65(15) . . ?
F00F P004 F00G 89.49(15) . . ?
F00F P004 F00I 89.94(16) . . ?
F00F P004 F009 179.10(16) . . ?
F00G P004 F00I 89.82(18) . . ?
F00G P004 F009 90.54(14) . . ?
F009 P004 F00I 89.16(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# 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_lt_iii_125_3rd
_database_code_depnum_ccdc_archive 'CCDC 1861502'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-08-11 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H38 Cl Cu N2'
_chemical_formula_sum            'C27 H38 Cl Cu N2'
_chemical_formula_weight         489.58
_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'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   10.8441(10)
_cell_length_b                   12.6667(12)
_cell_length_c                   18.9978(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2609.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.6698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3120
_reflns_number_total             3812
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0285
_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)+(0.0348P)²+1.1852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0790
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C)
;
_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 0.2500 0.2500 0.28080(2) 0.01814(7) Uani 1 2 d S T P . .
Cl1 Cl 0.2500 0.2500 0.17020(2) 0.03837(14) Uani 1 2 d S T P . .
N1 N 0.28397(10) 0.33022(8) 0.42129(5) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.2500 0.2500 0.38005(8) 0.0149(3) Uani 1 2 d S T P . .
C3 C 0.32732(11) 0.43003(9) 0.39536(6) 0.0172(2) Uani 1 1 d . . . . .
C8 C 0.45448(11) 0.44453(10) 0.38611(6) 0.0204(2) Uani 1 1 d . . . . .
C12 C 0.54595(12) 0.35636(10) 0.39949(7) 0.0246(3) Uani 1 1 d . . . . .
H12 H 0.5023 0.3000 0.4267 0.030 Uiso 1 1 calc R . . . .
C13 C 0.58866(14) 0.30796(13) 0.32995(8) 0.0362(4) Uani 1 1 d . . . . .
H13A H 0.5166 0.2887 0.3016 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.6380 0.2447 0.3395 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.6388 0.3594 0.3042 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.65556(16) 0.39299(14) 0.44342(9) 0.0435(4) Uani 1 1 d . . . . .
H14A H 0.6258 0.4238 0.4876 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.7023 0.4462 0.4171 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.7090 0.3326 0.4538 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.49444(12) 0.54203(10) 0.36056(7) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.5802 0.5545 0.3544 0.031 Uiso 1 1 calc R . . . .
C6 C 0.41081(14) 0.62080(10) 0.34413(7) 0.0280(3) Uani 1 1 d . . . . .
H6 H 0.4394 0.6863 0.3260 0.034 Uiso 1 1 calc R . . . .
C5 C 0.28576(13) 0.60466(10) 0.35402(7) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.2293 0.6592 0.3422 0.032 Uiso 1 1 calc R . . . .
C4 C 0.24121(11) 0.50963(10) 0.38104(6) 0.0206(2) Uani 1 1 d . . . . .
C9 C 0.10385(12) 0.49448(11) 0.39294(7) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.0928 0.4293 0.4220 0.031 Uiso 1 1 calc R . . . .
C10 C 0.04670(15) 0.58675(13) 0.43351(9) 0.0382(4) Uani 1 1 d . . . . .
H10A H 0.0922 0.5977 0.4775 0.057 Uiso 1 1 calc GR . . . .
H10B H -0.0397 0.5707 0.4442 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.0510 0.6509 0.4048 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.03612(15) 0.47748(15) 0.32309(9) 0.0429(4) Uani 1 1 d . . . . .
H11A H 0.0725 0.4173 0.2983 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.0437 0.5410 0.2940 0.064 Uiso 1 1 calc GR . . . .
H11C H -0.0512 0.4633 0.3324 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.27889(11) 0.30537(9) 0.49731(6) 0.0185(2) Uani 1 1 d . . . . .
H2A H 0.2266 0.3565 0.5230 0.022 Uiso 1 1 calc R . . . .
H2B H 0.3623 0.3046 0.5185 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1012(5) . ?
Cu1 C1 1.8856(16) . ?
N1 C1 1.3349(13) . ?
N1 C3 1.4360(15) . ?
N1 C2 1.4792(14) . ?
C1 N1 1.3349(13) 4 ?
C3 C8 1.4022(17) . ?
C3 C4 1.4009(17) . ?
C8 C12 1.5153(18) . ?
C8 C7 1.3959(18) . ?
C12 H12 1.0000 . ?
C12 C13 1.5282(19) . ?
C12 C14 1.525(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.3949(17) . ?
C4 C9 1.5188(18) . ?
C9 H9 1.0000 . ?
C9 C10 1.531(2) . ?
C9 C11 1.532(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 C2 1.536(2) 4 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C1 Cu1 Cl1 180.0 . . ?
C1 N1 C3 124.01(10) . . ?
C1 N1 C2 113.63(10) . . ?
C3 N1 C2 122.30(9) . . ?
N1 C1 Cu1 125.93(7) . . ?
N1 C1 Cu1 125.93(7) 4 . ?
N1 C1 N1 108.13(14) 4 . ?
C8 C3 N1 118.71(11) . . ?
C4 C3 N1 118.82(11) . . ?
C4 C3 C8 122.47(11) . . ?
C3 C8 C12 121.75(11) . . ?
C7 C8 C3 117.70(11) . . ?
C7 C8 C12 120.48(11) . . ?
C8 C12 H12 107.7 . . ?
C8 C12 C13 110.43(11) . . ?
C8 C12 C14 112.20(11) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 111.04(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.85(12) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.32(12) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.11(12) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C9 122.27(11) . . ?
C5 C4 C3 117.49(12) . . ?
C5 C4 C9 120.23(11) . . ?
C4 C9 H9 107.7 . . ?
C4 C9 C10 112.06(12) . . ?
C4 C9 C11 111.04(12) . . ?
C10 C9 H9 107.7 . . ?
C10 C9 C11 110.45(13) . . ?
C11 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C2 C2 102.09(6) . 4 ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C2 C2 H2A 111.4 4 . ?
C2 C2 H2B 111.4 4 . ?
H2A C2 H2B 109.2 . . ?

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
N1 C3 C8 C12 2.87(17) . . . . ?
N1 C3 C8 C7 179.73(11) . . . . ?
N1 C3 C4 C5 -178.22(11) . . . . ?
N1 C3 C4 C9 0.87(17) . . . . ?
C1 N1 C3 C8 -92.27(13) . . . . ?
C1 N1 C3 C4 88.44(13) . . . . ?
C1 N1 C2 C2 -5.65(14) . . . 4 ?
C3 N1 C1 Cu1 -0.53(13) . . . . ?
C3 N1 C1 N1 179.47(13) . . . 4 ?
C3 N1 C2 C2 177.18(12) . . . 4 ?
C3 C8 C12 C13 102.34(14) . . . . ?
C3 C8 C12 C14 -133.21(14) . . . . ?
C3 C8 C7 C6 -0.87(19) . . . . ?
C3 C4 C9 C10 131.66(13) . . . . ?
C3 C4 C9 C11 -104.31(15) . . . . ?
C8 C3 C4 C5 2.53(18) . . . . ?
C8 C3 C4 C9 -178.39(11) . . . . ?
C8 C7 C6 C5 1.2(2) . . . . ?
C12 C8 C7 C6 176.03(12) . . . . ?
C7 C8 C12 C13 -74.43(16) . . . . ?
C7 C8 C12 C14 50.02(17) . . . . ?
C7 C6 C5 C4 0.4(2) . . . . ?
C6 C5 C4 C3 -2.22(19) . . . . ?
C6 C5 C4 C9 178.68(13) . . . . ?
C5 C4 C9 C10 -49.28(17) . . . . ?
C5 C4 C9 C11 74.75(17) . . . . ?
C4 C3 C8 C12 -177.87(11) . . . . ?
C4 C3 C8 C7 -1.02(18) . . . . ?
C2 N1 C1 Cu1 -177.65(6) . . . . ?
C2 N1 C1 N1 2.35(6) . . . 4 ?
C2 N1 C3 C8 84.60(14) . . . . ?
C2 N1 C3 C4 -94.68(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Ether diffusion'
####################################################################### 
# 
# 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_kg_i_95_r78_fi_abs
_database_code_depnum_ccdc_archive 'CCDC 1866360'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_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         '2(C39 H51 Cu N5), 2(F6 P)'
_chemical_formula_sum            'C78 H102 Cu2 F12 N10 P2'
_chemical_formula_weight         1596.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7826(10)
_cell_length_b                   40.521(4)
_cell_length_c                   20.629(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.209(2)
_cell_angle_gamma                90
_cell_volume                     8071.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7292.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            118528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.005
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14640
_reflns_number_total             17833
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         17833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+10.4144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52), C61(H61), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C41(H41A,H41B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29),
 C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), N8(H8A), C45(H45), C46(H46),
 C47(H47), C57(H57), C58(H58), C59(H59), C68(H68), C70(H70), C71(H71), C75(H75),
  C76(H76), C77(H77)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,
 H72B,H72C), C78(H78A,H78B,H78C)
;
_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 0.13420(3) 0.64042(2) 0.40794(2) 0.01291(6) Uani 1 1 d . . . . .
N1 N 0.12115(19) 0.66989(4) 0.48604(9) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.25178(19) 0.67486(4) 0.37234(9) 0.0144(4) Uani 1 1 d . . . . .
N3 N 0.33260(19) 0.69666(5) 0.47700(9) 0.0162(4) Uani 1 1 d . . . . .
H3 H 0.4119 0.7013 0.5019 0.019 Uiso 1 1 calc R . . . .
N4 N 0.04284(19) 0.57136(4) 0.41532(9) 0.0118(4) Uani 1 1 d . . . . .
N5 N -0.04199(18) 0.59647(4) 0.32554(9) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.0457(2) 0.59990(5) 0.38197(10) 0.0108(4) Uani 1 1 d . . . . .
C2 C -0.1240(2) 0.56565(5) 0.32238(11) 0.0152(4) Uani 1 1 d . . . . .
H2A H -0.1314 0.5550 0.2788 0.018 Uiso 1 1 calc R . . . .
H2B H -0.2179 0.5696 0.3328 0.018 Uiso 1 1 calc R . . . .
C3 C -0.0366(2) 0.54528(5) 0.37531(11) 0.0158(5) Uani 1 1 d . . . . .
H3A H -0.0950 0.5325 0.4014 0.019 Uiso 1 1 calc R . . . .
H3B H 0.0254 0.5300 0.3564 0.019 Uiso 1 1 calc R . . . .
C4 C 0.1356(2) 0.56187(5) 0.47344(10) 0.0131(4) Uani 1 1 d . . . . .
C5 C 0.2741(2) 0.55445(5) 0.46952(11) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.3569(2) 0.54280(6) 0.52599(12) 0.0204(5) Uani 1 1 d . . . . .
H6 H 0.4516 0.5380 0.5250 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3041(3) 0.53801(6) 0.58376(12) 0.0223(5) Uani 1 1 d . . . . .
H7 H 0.3621 0.5297 0.6216 0.027 Uiso 1 1 calc R . . . .
C8 C 0.1674(3) 0.54534(6) 0.58640(11) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.1322 0.5420 0.6262 0.023 Uiso 1 1 calc R . . . .
C9 C 0.0800(2) 0.55764(5) 0.53156(11) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.3346(2) 0.55834(6) 0.40646(12) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.2576 0.5649 0.3708 0.024 Uiso 1 1 calc R . . . .
C11 C 0.3961(3) 0.52612(7) 0.38580(14) 0.0346(7) Uani 1 1 d . . . . .
H11A H 0.4269 0.5292 0.3433 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.3257 0.5087 0.3821 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.4753 0.5198 0.4188 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.4433(3) 0.58565(7) 0.41315(15) 0.0337(6) Uani 1 1 d . . . . .
H12A H 0.4005 0.6066 0.4225 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.4810 0.5876 0.3721 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.5182 0.5803 0.4491 0.051 Uiso 1 1 calc GR . . . .
C13 C -0.0700(2) 0.56552(6) 0.53618(11) 0.0187(5) Uani 1 1 d . . . . .
H13 H -0.1117 0.5771 0.4949 0.022 Uiso 1 1 calc R . . . .
C14 C -0.1534(3) 0.53404(6) 0.54241(13) 0.0268(6) Uani 1 1 d . . . . .
H14A H -0.1192 0.5233 0.5844 0.040 Uiso 1 1 calc GR . . . .
H14B H -0.1432 0.5190 0.5063 0.040 Uiso 1 1 calc GR . . . .
H14C H -0.2514 0.5397 0.5405 0.040 Uiso 1 1 calc GR . . . .
C15 C -0.0807(3) 0.58838(6) 0.59405(13) 0.0278(6) Uani 1 1 d . . . . .
H15A H -0.0484 0.5767 0.6353 0.042 Uiso 1 1 calc GR . . . .
H15B H -0.1773 0.5951 0.5927 0.042 Uiso 1 1 calc GR . . . .
H15C H -0.0231 0.6080 0.5913 0.042 Uiso 1 1 calc GR . . . .
C16 C -0.0634(2) 0.62084(5) 0.27455(10) 0.0120(4) Uani 1 1 d . . . . .
C17 C 0.0032(2) 0.61627(5) 0.21994(11) 0.0152(4) Uani 1 1 d . . . . .
C18 C -0.0130(2) 0.64093(6) 0.17203(11) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.0316 0.6387 0.1346 0.023 Uiso 1 1 calc R . . . .
C19 C -0.0929(2) 0.66856(6) 0.17811(11) 0.0201(5) Uani 1 1 d . . . . .
H19 H -0.1011 0.6853 0.1454 0.024 Uiso 1 1 calc R . . . .
C20 C -0.1610(2) 0.67201(6) 0.23152(11) 0.0187(5) Uani 1 1 d . . . . .
H20 H -0.2169 0.6909 0.2347 0.022 Uiso 1 1 calc R . . . .
C21 C -0.1487(2) 0.64811(5) 0.28073(11) 0.0145(4) Uani 1 1 d . . . . .
C22 C -0.2326(2) 0.65095(5) 0.33642(11) 0.0167(5) Uani 1 1 d . . . . .
H22 H -0.1981 0.6339 0.3701 0.020 Uiso 1 1 calc R . . . .
C23 C -0.2173(3) 0.68478(6) 0.36986(12) 0.0217(5) Uani 1 1 d . . . . .
H23A H -0.1192 0.6892 0.3858 0.033 Uiso 1 1 calc GR . . . .
H23B H -0.2686 0.6850 0.4070 0.033 Uiso 1 1 calc GR . . . .
H23C H -0.2544 0.7019 0.3382 0.033 Uiso 1 1 calc GR . . . .
C24 C -0.3851(2) 0.64347(6) 0.31025(13) 0.0242(5) Uani 1 1 d . . . . .
H24A H -0.4206 0.6596 0.2763 0.036 Uiso 1 1 calc GR . . . .
H24B H -0.4390 0.6448 0.3463 0.036 Uiso 1 1 calc GR . . . .
H24C H -0.3931 0.6212 0.2914 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.0950(3) 0.58650(6) 0.21352(12) 0.0203(5) Uani 1 1 d . . . . .
H25 H 0.0786 0.5701 0.2476 0.024 Uiso 1 1 calc R . . . .
C26 C 0.2474(3) 0.59631(6) 0.22751(14) 0.0268(6) Uani 1 1 d . . . . .
H26A H 0.2657 0.6132 0.1960 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.3051 0.5769 0.2234 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.2694 0.6052 0.2722 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.0583(3) 0.56984(7) 0.14640(14) 0.0332(6) Uani 1 1 d . . . . .
H27A H -0.0392 0.5632 0.1396 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.1169 0.5503 0.1448 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.0738 0.5854 0.1119 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.2210(2) 0.69118(5) 0.51037(11) 0.0138(4) Uani 1 1 d . . . . .
C29 C 0.2195(2) 0.70845(6) 0.56900(11) 0.0177(5) Uani 1 1 d . . . . .
H29 H 0.2936 0.7228 0.5854 0.021 Uiso 1 1 calc R . . . .
C30 C 0.1103(2) 0.70454(6) 0.60274(11) 0.0189(5) Uani 1 1 d . . . . .
C31 C 0.0030(3) 0.68341(6) 0.57594(12) 0.0205(5) Uani 1 1 d . . . . .
H31 H -0.0759 0.6806 0.5969 0.025 Uiso 1 1 calc R . . . .
C32 C 0.0129(2) 0.66686(6) 0.51925(11) 0.0186(5) Uani 1 1 d . . . . .
H32 H -0.0604 0.6524 0.5021 0.022 Uiso 1 1 calc R . . . .
C33 C 0.1055(3) 0.72264(7) 0.66601(13) 0.0318(6) Uani 1 1 d . . . . .
H33A H 0.1882 0.7365 0.6766 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.1026 0.7067 0.7014 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.0226 0.7366 0.6612 0.048 Uiso 1 1 calc GR . . . .
C34 C 0.3355(2) 0.69582(5) 0.40983(11) 0.0138(4) Uani 1 1 d . . . . .
C35 C 0.4265(2) 0.71765(5) 0.38404(11) 0.0155(4) Uani 1 1 d . . . . .
C36 C 0.4188(2) 0.71825(6) 0.31702(12) 0.0188(5) Uani 1 1 d . . . . .
H36 H 0.4778 0.7326 0.2977 0.023 Uiso 1 1 calc R . . . .
C37 C 0.3256(2) 0.69814(6) 0.27705(11) 0.0178(5) Uani 1 1 d . . . . .
H37 H 0.3172 0.6993 0.2306 0.021 Uiso 1 1 calc R . . . .
C38 C 0.2462(2) 0.67664(5) 0.30633(11) 0.0161(5) Uani 1 1 d . . . . .
H38 H 0.1846 0.6624 0.2792 0.019 Uiso 1 1 calc R . . . .
C39 C 0.5252(2) 0.73947(6) 0.42800(12) 0.0210(5) Uani 1 1 d . . . . .
H39A H 0.5810 0.7522 0.4014 0.031 Uiso 1 1 calc GR . . . .
H39B H 0.5862 0.7258 0.4595 0.031 Uiso 1 1 calc GR . . . .
H39C H 0.4728 0.7546 0.4517 0.031 Uiso 1 1 calc GR . . . .
Cu2 Cu 1.05253(3) 0.61769(2) 0.93158(2) 0.01499(7) Uani 1 1 d . . . . .
N6 N 1.1229(2) 0.57202(5) 0.95842(9) 0.0184(4) Uani 1 1 d . . . . .
N7 N 1.1725(2) 0.63715(5) 1.01333(9) 0.0205(4) Uani 1 1 d . . . . .
N8 N 1.3123(2) 0.59013(5) 1.03738(10) 0.0200(4) Uani 1 1 d . . . . .
H8A H 1.3932 0.5836 1.0583 0.024 Uiso 1 1 calc R . . . .
N9 N 0.87098(19) 0.66452(4) 0.85083(9) 0.0125(4) Uani 1 1 d . . . . .
N10 N 0.91390(19) 0.62183(4) 0.79558(9) 0.0144(4) Uani 1 1 d . . . . .
C40 C 0.9374(2) 0.63548(5) 0.85568(11) 0.0124(4) Uani 1 1 d . . . . .
C41 C 0.7850(2) 0.66997(5) 0.78606(11) 0.0173(5) Uani 1 1 d . . . . .
H41A H 0.7955 0.6927 0.7699 0.021 Uiso 1 1 calc R . . . .
H41B H 0.6859 0.6655 0.7873 0.021 Uiso 1 1 calc R . . . .
C42 C 0.8464(2) 0.64462(5) 0.74470(11) 0.0174(5) Uani 1 1 d . . . . .
H42A H 0.7736 0.6334 0.7136 0.021 Uiso 1 1 calc R . . . .
H42B H 0.9144 0.6548 0.7200 0.021 Uiso 1 1 calc R . . . .
C43 C 0.9628(2) 0.58985(5) 0.77966(11) 0.0158(5) Uani 1 1 d . . . . .
C44 C 1.1031(3) 0.58547(6) 0.77567(11) 0.0200(5) Uani 1 1 d . . . . .
C45 C 1.1461(3) 0.55351(7) 0.76358(12) 0.0285(6) Uani 1 1 d . . . . .
H45 H 1.2410 0.5495 0.7616 0.034 Uiso 1 1 calc R . . . .
C46 C 1.0539(3) 0.52781(6) 0.75449(12) 0.0298(6) Uani 1 1 d . . . . .
H46 H 1.0859 0.5063 0.7467 0.036 Uiso 1 1 calc R . . . .
C47 C 0.9151(3) 0.53287(6) 0.75645(12) 0.0260(6) Uani 1 1 d . . . . .
H47 H 0.8522 0.5149 0.7490 0.031 Uiso 1 1 calc R . . . .
C48 C 0.8661(3) 0.56423(6) 0.76924(11) 0.0189(5) Uani 1 1 d . . . . .
C49 C 1.2046(3) 0.61394(7) 0.78172(13) 0.0286(6) Uani 1 1 d . . . . .
H49 H 1.1580 0.6334 0.7984 0.034 Uiso 1 1 calc R . . . .
C50 C 1.3342(4) 0.60694(12) 0.8303(2) 0.0705(13) Uani 1 1 d . . . . .
H50A H 1.3089 0.6015 0.8731 0.106 Uiso 1 1 calc GR . . . .
H50B H 1.3940 0.6265 0.8346 0.106 Uiso 1 1 calc GR . . . .
H50C H 1.3839 0.5883 0.8146 0.106 Uiso 1 1 calc GR . . . .
C51 C 1.2419(4) 0.62331(9) 0.71529(16) 0.0484(9) Uani 1 1 d . . . . .
H51A H 1.3076 0.6417 0.7208 0.073 Uiso 1 1 calc GR . . . .
H51B H 1.1579 0.6299 0.6856 0.073 Uiso 1 1 calc GR . . . .
H51C H 1.2842 0.6043 0.6967 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.7152(3) 0.56936(6) 0.77545(12) 0.0244(5) Uani 1 1 d . . . . .
H52 H 0.6946 0.5935 0.7702 0.029 Uiso 1 1 calc R . . . .
C53 C 0.6902(3) 0.55900(7) 0.84401(13) 0.0297(6) Uani 1 1 d . . . . .
H53A H 0.7177 0.5359 0.8518 0.045 Uiso 1 1 calc GR . . . .
H53B H 0.5918 0.5615 0.8470 0.045 Uiso 1 1 calc GR . . . .
H53C H 0.7452 0.5730 0.8771 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.6174(3) 0.55089(9) 0.72225(15) 0.0442(8) Uani 1 1 d . . . . .
H54A H 0.6401 0.5565 0.6790 0.066 Uiso 1 1 calc GR . . . .
H54B H 0.5215 0.5573 0.7242 0.066 Uiso 1 1 calc GR . . . .
H54C H 0.6279 0.5271 0.7295 0.066 Uiso 1 1 calc GR . . . .
C55 C 0.8687(2) 0.68770(5) 0.90282(10) 0.0126(4) Uani 1 1 d . . . . .
C56 C 0.7832(2) 0.68213(5) 0.95001(11) 0.0162(5) Uani 1 1 d . . . . .
C57 C 0.7861(2) 0.70540(6) 1.00013(11) 0.0195(5) Uani 1 1 d . . . . .
H57 H 0.7307 0.7020 1.0334 0.023 Uiso 1 1 calc R . . . .
C58 C 0.8678(2) 0.73319(6) 1.00218(12) 0.0197(5) Uani 1 1 d . . . . .
H58 H 0.8680 0.7487 1.0366 0.024 Uiso 1 1 calc R . . . .
C59 C 0.9497(2) 0.73859(5) 0.95437(11) 0.0183(5) Uani 1 1 d . . . . .
H59 H 1.0048 0.7580 0.9561 0.022 Uiso 1 1 calc R . . . .
C60 C 0.9522(2) 0.71598(5) 0.90372(11) 0.0149(4) Uani 1 1 d . . . . .
C61 C 0.6917(3) 0.65168(6) 0.94779(12) 0.0215(5) Uani 1 1 d . . . . .
H61 H 0.6898 0.6409 0.9040 0.026 Uiso 1 1 calc R . . . .
C62 C 0.7524(3) 0.62695(6) 1.00070(13) 0.0305(6) Uani 1 1 d . . . . .
H62A H 0.8465 0.6210 0.9944 0.046 Uiso 1 1 calc GR . . . .
H62B H 0.6945 0.6071 0.9974 0.046 Uiso 1 1 calc GR . . . .
H62C H 0.7552 0.6369 1.0442 0.046 Uiso 1 1 calc GR . . . .
C63 C 0.5433(3) 0.66088(7) 0.95435(15) 0.0335(6) Uani 1 1 d . . . . .
H63A H 0.5427 0.6724 0.9961 0.050 Uiso 1 1 calc GR . . . .
H63B H 0.4871 0.6408 0.9533 0.050 Uiso 1 1 calc GR . . . .
H63C H 0.5046 0.6753 0.9179 0.050 Uiso 1 1 calc GR . . . .
C64 C 1.0479(2) 0.72074(6) 0.85332(12) 0.0190(5) Uani 1 1 d . . . . .
H64 H 1.0196 0.7045 0.8172 0.023 Uiso 1 1 calc R . . . .
C65 C 1.1969(3) 0.71294(7) 0.88332(15) 0.0354(7) Uani 1 1 d . . . . .
H65A H 1.2265 0.7278 0.9204 0.053 Uiso 1 1 calc GR . . . .
H65B H 1.2571 0.7160 0.8501 0.053 Uiso 1 1 calc GR . . . .
H65C H 1.2030 0.6900 0.8988 0.053 Uiso 1 1 calc GR . . . .
C66 C 1.0349(3) 0.75515(6) 0.82286(13) 0.0253(5) Uani 1 1 d . . . . .
H66A H 0.9387 0.7590 0.8025 0.038 Uiso 1 1 calc GR . . . .
H66B H 1.0953 0.7568 0.7894 0.038 Uiso 1 1 calc GR . . . .
H66C H 1.0625 0.7717 0.8571 0.038 Uiso 1 1 calc GR . . . .
C67 C 1.2366(2) 0.56511(6) 1.00212(11) 0.0178(5) Uani 1 1 d . . . . .
C68 C 1.2853(3) 0.53272(6) 1.01326(12) 0.0213(5) Uani 1 1 d . . . . .
H68 H 1.3659 0.5286 1.0446 0.026 Uiso 1 1 calc R . . . .
C69 C 1.2173(3) 0.50693(6) 0.97927(11) 0.0211(5) Uani 1 1 d . . . . .
C70 C 1.0989(3) 0.51402(6) 0.93450(13) 0.0270(6) Uani 1 1 d . . . . .
H70 H 1.0480 0.4968 0.9103 0.032 Uiso 1 1 calc R . . . .
C71 C 1.0570(3) 0.54615(6) 0.92589(13) 0.0255(6) Uani 1 1 d . . . . .
H71 H 0.9763 0.5506 0.8950 0.031 Uiso 1 1 calc R . . . .
C72 C 1.2681(3) 0.47181(6) 0.98946(13) 0.0317(6) Uani 1 1 d . . . . .
H72A H 1.3508 0.4713 1.0232 0.048 Uiso 1 1 calc GR . . . .
H72B H 1.2911 0.4631 0.9482 0.048 Uiso 1 1 calc GR . . . .
H72C H 1.1955 0.4582 1.0035 0.048 Uiso 1 1 calc GR . . . .
C73 C 1.2866(2) 0.62315(6) 1.04639(11) 0.0181(5) Uani 1 1 d . . . . .
C74 C 1.3865(2) 0.64115(6) 1.09126(11) 0.0201(5) Uani 1 1 d . . . . .
C75 C 1.3578(3) 0.67365(6) 1.10113(12) 0.0261(6) Uani 1 1 d . . . . .
H75 H 1.4224 0.6865 1.1298 0.031 Uiso 1 1 calc R . . . .
C76 C 1.2364(3) 0.68816(6) 1.07013(12) 0.0290(6) Uani 1 1 d . . . . .
H76 H 1.2151 0.7105 1.0785 0.035 Uiso 1 1 calc R . . . .
C77 C 1.1480(3) 0.66922(6) 1.02688(12) 0.0265(6) Uani 1 1 d . . . . .
H77 H 1.0651 0.6791 1.0052 0.032 Uiso 1 1 calc R . . . .
C78 C 1.5161(3) 0.62521(7) 1.12505(13) 0.0265(6) Uani 1 1 d . . . . .
H78A H 1.5774 0.6421 1.1480 0.040 Uiso 1 1 calc GR . . . .
H78B H 1.5629 0.6141 1.0925 0.040 Uiso 1 1 calc GR . . . .
H78C H 1.4930 0.6090 1.1568 0.040 Uiso 1 1 calc GR . . . .
P1 P 1.57834(7) 0.52748(2) 1.19192(3) 0.02320(14) Uani 1 1 d . . . . .
F7 F 1.73559(15) 0.53367(4) 1.18254(7) 0.0284(3) Uani 1 1 d . . . . .
F8 F 1.42017(16) 0.52192(4) 1.19973(10) 0.0425(4) Uani 1 1 d . . . . .
F9 F 1.62966(17) 0.50667(4) 1.25688(8) 0.0354(4) Uani 1 1 d . . . . .
F10 F 1.52849(18) 0.54891(4) 1.12623(8) 0.0417(4) Uani 1 1 d . . . . .
F11 F 1.58123(16) 0.56043(4) 1.23491(8) 0.0330(4) Uani 1 1 d . . . . .
F12 F 1.57438(16) 0.49497(4) 1.14831(8) 0.0371(4) Uani 1 1 d . . . . .
P2 P 0.60736(6) 0.73731(2) 0.65905(3) 0.01640(12) Uani 1 1 d . . . . .
F1 F 0.74896(16) 0.71979(5) 0.65126(8) 0.0455(5) Uani 1 1 d . . . . .
F2 F 0.46242(15) 0.75424(4) 0.66659(7) 0.0301(3) Uani 1 1 d . . . . .
F3 F 0.54912(17) 0.70301(4) 0.68109(8) 0.0337(4) Uani 1 1 d . . . . .
F4 F 0.66191(19) 0.77167(4) 0.63624(8) 0.0434(5) Uani 1 1 d . . . . .
F5 F 0.66689(15) 0.74585(4) 0.73375(7) 0.0257(3) Uani 1 1 d . . . . .
F6 F 0.54539(15) 0.72869(4) 0.58380(7) 0.0296(3) 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 N1 2.0259(18) . ?
Cu1 N2 2.0200(19) . ?
Cu1 C1 1.893(2) . ?
N1 C28 1.339(3) . ?
N1 C32 1.356(3) . ?
N2 C34 1.337(3) . ?
N2 C38 1.356(3) . ?
N3 H3 0.8800 . ?
N3 C28 1.398(3) . ?
N3 C34 1.391(3) . ?
N4 C1 1.348(3) . ?
N4 C3 1.482(3) . ?
N4 C4 1.436(3) . ?
N5 C1 1.338(3) . ?
N5 C2 1.480(3) . ?
N5 C16 1.433(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.403(3) . ?
C4 C9 1.404(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.521(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(3) . ?
C9 C13 1.519(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C10 C12 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.531(3) . ?
C13 C15 1.528(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.396(3) . ?
C17 C25 1.522(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C22 1.519(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(3) . ?
C22 C24 1.533(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(4) . ?
C25 C27 1.531(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.399(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C30 C31 1.399(3) . ?
C30 C33 1.504(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.418(3) . ?
C35 C36 1.373(3) . ?
C35 C39 1.502(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cu2 N6 2.0206(19) . ?
Cu2 N7 2.052(2) . ?
Cu2 C40 1.917(2) . ?
N6 C67 1.345(3) . ?
N6 C71 1.351(3) . ?
N7 C73 1.338(3) . ?
N7 C77 1.359(3) . ?
N8 H8A 0.8800 . ?
N8 C67 1.390(3) . ?
N8 C73 1.379(3) . ?
N9 C40 1.340(3) . ?
N9 C41 1.477(3) . ?
N9 C55 1.429(3) . ?
N10 C40 1.343(3) . ?
N10 C42 1.472(3) . ?
N10 C43 1.437(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.399(3) . ?
C43 C48 1.398(3) . ?
C44 C45 1.397(3) . ?
C44 C49 1.515(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(3) . ?
C48 C52 1.516(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.512(4) . ?
C49 C51 1.522(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.532(4) . ?
C52 C54 1.531(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.400(3) . ?
C55 C60 1.406(3) . ?
C56 C57 1.396(3) . ?
C56 C61 1.520(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(3) . ?
C60 C64 1.518(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.530(4) . ?
C61 C63 1.526(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.523(4) . ?
C64 C66 1.526(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.403(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.370(3) . ?
C69 C70 1.391(4) . ?
C69 C72 1.511(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.368(3) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.433(3) . ?
C74 C75 1.369(4) . ?
C74 C78 1.492(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.386(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.373(4) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
P1 F7 1.6007(16) . ?
P1 F8 1.5971(17) . ?
P1 F9 1.5949(16) . ?
P1 F10 1.6176(17) . ?
P1 F11 1.6005(15) . ?
P1 F12 1.5922(16) . ?
P2 F1 1.5873(17) . ?
P2 F2 1.6050(15) . ?
P2 F3 1.5956(16) . ?
P2 F4 1.5892(16) . ?
P2 F5 1.5956(14) . ?
P2 F6 1.6119(15) . ?

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 N1 89.64(7) . . ?
C1 Cu1 N1 130.70(8) . . ?
C1 Cu1 N2 139.26(8) . . ?
C28 N1 Cu1 122.87(15) . . ?
C28 N1 C32 116.81(19) . . ?
C32 N1 Cu1 120.14(15) . . ?
C34 N2 Cu1 124.08(15) . . ?
C34 N2 C38 118.03(19) . . ?
C38 N2 Cu1 117.89(15) . . ?
C28 N3 H3 115.5 . . ?
C34 N3 H3 115.5 . . ?
C34 N3 C28 128.94(19) . . ?
C1 N4 C3 112.30(17) . . ?
C1 N4 C4 126.44(18) . . ?
C4 N4 C3 118.62(16) . . ?
C1 N5 C2 113.16(17) . . ?
C1 N5 C16 124.38(18) . . ?
C16 N5 C2 122.32(17) . . ?
N4 C1 Cu1 130.20(16) . . ?
N5 C1 Cu1 122.46(15) . . ?
N5 C1 N4 106.98(18) . . ?
N5 C2 H2A 111.6 . . ?
N5 C2 H2B 111.6 . . ?
N5 C2 C3 100.86(17) . . ?
H2A C2 H2B 109.4 . . ?
C3 C2 H2A 111.6 . . ?
C3 C2 H2B 111.6 . . ?
N4 C3 C2 101.38(16) . . ?
N4 C3 H3A 111.5 . . ?
N4 C3 H3B 111.5 . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 N4 119.77(19) . . ?
C5 C4 C9 122.2(2) . . ?
C9 C4 N4 117.78(19) . . ?
C4 C5 C10 122.6(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 119.8(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 122.55(19) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C13 119.8(2) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 112.0(2) . . ?
C5 C10 C12 111.0(2) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 110.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C14 111.31(19) . . ?
C9 C13 C15 111.4(2) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 109.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N5 117.85(19) . . ?
C17 C16 C21 122.5(2) . . ?
C21 C16 N5 119.66(19) . . ?
C16 C17 C25 122.1(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C25 120.5(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C22 121.99(19) . . ?
C20 C21 C16 117.6(2) . . ?
C20 C21 C22 120.3(2) . . ?
C21 C22 H22 108.0 . . ?
C21 C22 C23 112.52(19) . . ?
C21 C22 C24 109.37(19) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 110.79(19) . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.6 . . ?
C17 C25 C26 110.44(19) . . ?
C17 C25 C27 111.9(2) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 111.5(2) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 N3 119.85(19) . . ?
N1 C28 C29 122.5(2) . . ?
N3 C28 C29 117.6(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 117.7(2) . . ?
C29 C30 C33 121.2(2) . . ?
C31 C30 C33 121.0(2) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31 120.4 . . ?
N1 C32 C31 123.8(2) . . ?
N1 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 N3 118.93(19) . . ?
N2 C34 C35 122.9(2) . . ?
N3 C34 C35 118.20(19) . . ?
C34 C35 C39 121.5(2) . . ?
C36 C35 C34 116.9(2) . . ?
C36 C35 C39 121.6(2) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.4(2) . . ?
C38 C37 H37 120.8 . . ?
N2 C38 C37 122.8(2) . . ?
N2 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 Cu2 N7 90.10(8) . . ?
C40 Cu2 N6 134.27(8) . . ?
C40 Cu2 N7 135.30(8) . . ?
C67 N6 Cu2 125.69(16) . . ?
C67 N6 C71 116.7(2) . . ?
C71 N6 Cu2 117.39(16) . . ?
C73 N7 Cu2 125.24(16) . . ?
C73 N7 C77 117.4(2) . . ?
C77 N7 Cu2 116.14(16) . . ?
C67 N8 H8A 113.4 . . ?
C73 N8 H8A 113.4 . . ?
C73 N8 C67 133.2(2) . . ?
C40 N9 C41 113.45(17) . . ?
C40 N9 C55 125.94(18) . . ?
C55 N9 C41 120.38(17) . . ?
C40 N10 C42 112.99(17) . . ?
C40 N10 C43 124.62(18) . . ?
C43 N10 C42 122.00(17) . . ?
N9 C40 Cu2 127.27(16) . . ?
N9 C40 N10 106.47(18) . . ?
N10 C40 Cu2 126.17(16) . . ?
N9 C41 H41A 111.6 . . ?
N9 C41 H41B 111.6 . . ?
N9 C41 C42 100.80(17) . . ?
H41A C41 H41B 109.4 . . ?
C42 C41 H41A 111.6 . . ?
C42 C41 H41B 111.6 . . ?
N10 C42 C41 101.32(17) . . ?
N10 C42 H42A 111.5 . . ?
N10 C42 H42B 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C44 C43 N10 119.5(2) . . ?
C48 C43 N10 117.6(2) . . ?
C48 C43 C44 122.9(2) . . ?
C43 C44 C49 122.4(2) . . ?
C45 C44 C43 117.0(2) . . ?
C45 C44 C49 120.6(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 117.4(2) . . ?
C43 C48 C52 121.9(2) . . ?
C47 C48 C52 120.6(2) . . ?
C44 C49 H49 107.5 . . ?
C44 C49 C51 111.4(2) . . ?
C50 C49 C44 112.4(3) . . ?
C50 C49 H49 107.5 . . ?
C50 C49 C51 110.3(3) . . ?
C51 C49 H49 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.9 . . ?
C48 C52 C53 110.0(2) . . ?
C48 C52 C54 112.2(2) . . ?
C53 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C54 C52 C53 110.7(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N9 119.91(19) . . ?
C56 C55 C60 122.2(2) . . ?
C60 C55 N9 117.86(19) . . ?
C55 C56 C61 121.6(2) . . ?
C57 C56 C55 117.5(2) . . ?
C57 C56 C61 120.8(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(2) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C64 121.00(19) . . ?
C59 C60 C55 117.8(2) . . ?
C59 C60 C64 121.1(2) . . ?
C56 C61 H61 107.9 . . ?
C56 C61 C62 110.5(2) . . ?
C56 C61 C63 111.3(2) . . ?
C62 C61 H61 107.9 . . ?
C63 C61 H61 107.9 . . ?
C63 C61 C62 111.3(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64 107.4 . . ?
C60 C64 C65 110.5(2) . . ?
C60 C64 C66 112.23(19) . . ?
C65 C64 H64 107.4 . . ?
C65 C64 C66 111.6(2) . . ?
C66 C64 H64 107.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 N8 120.9(2) . . ?
N6 C67 C68 121.8(2) . . ?
N8 C67 C68 117.3(2) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(2) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 117.8(2) . . ?
C68 C69 C72 121.7(2) . . ?
C70 C69 C72 120.5(2) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 C69 118.9(2) . . ?
C71 C70 H70 120.6 . . ?
N6 C71 C70 124.4(2) . . ?
N6 C71 H71 117.8 . . ?
C70 C71 H71 117.8 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 N8 119.8(2) . . ?
N7 C73 C74 122.7(2) . . ?
N8 C73 C74 117.4(2) . . ?
C73 C74 C78 121.5(2) . . ?
C75 C74 C73 116.8(2) . . ?
C75 C74 C78 121.7(2) . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(2) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 121.1 . . ?
C77 C76 C75 117.8(2) . . ?
C77 C76 H76 121.1 . . ?
N7 C77 C76 123.7(2) . . ?
N7 C77 H77 118.1 . . ?
C76 C77 H77 118.1 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F7 P1 F10 88.93(9) . . ?
F8 P1 F7 178.53(11) . . ?
F8 P1 F10 89.61(10) . . ?
F8 P1 F11 89.62(9) . . ?
F9 P1 F7 90.29(8) . . ?
F9 P1 F8 91.17(10) . . ?
F9 P1 F10 179.12(11) . . ?
F9 P1 F11 90.02(9) . . ?
F11 P1 F7 90.24(9) . . ?
F11 P1 F10 89.57(9) . . ?
F12 P1 F7 89.90(9) . . ?
F12 P1 F8 90.22(9) . . ?
F12 P1 F9 90.75(9) . . ?
F12 P1 F10 89.66(9) . . ?
F12 P1 F11 179.21(10) . . ?
F1 P2 F2 178.71(10) . . ?
F1 P2 F3 89.80(10) . . ?
F1 P2 F4 91.26(11) . . ?
F1 P2 F5 90.30(8) . . ?
F1 P2 F6 90.31(9) . . ?
F2 P2 F6 89.09(8) . . ?
F3 P2 F2 89.05(9) . . ?
F3 P2 F6 89.38(8) . . ?
F4 P2 F2 89.88(10) . . ?
F4 P2 F3 178.68(10) . . ?
F4 P2 F5 90.46(8) . . ?
F4 P2 F6 89.83(9) . . ?
F5 P2 F2 90.30(8) . . ?
F5 P2 F3 90.32(8) . . ?
F5 P2 F6 179.33(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C28 N3 7.8(3) . . . . ?
Cu1 N1 C28 C29 -171.85(16) . . . . ?
Cu1 N1 C32 C31 173.41(19) . . . . ?
Cu1 N2 C34 N3 -6.9(3) . . . . ?
Cu1 N2 C34 C35 173.92(16) . . . . ?
Cu1 N2 C38 C37 -177.32(17) . . . . ?
N1 Cu1 C1 N4 -55.2(2) . . . . ?
N1 Cu1 C1 N5 116.95(17) . . . . ?
N1 C28 C29 C30 -2.0(3) . . . . ?
N2 Cu1 C1 N4 134.38(18) . . . . ?
N2 Cu1 C1 N5 -53.4(2) . . . . ?
N2 C34 C35 C36 4.5(3) . . . . ?
N2 C34 C35 C39 -176.3(2) . . . . ?
N3 C28 C29 C30 178.4(2) . . . . ?
N3 C34 C35 C36 -174.7(2) . . . . ?
N3 C34 C35 C39 4.4(3) . . . . ?
N4 C4 C5 C6 -174.86(19) . . . . ?
N4 C4 C5 C10 4.5(3) . . . . ?
N4 C4 C9 C8 173.93(19) . . . . ?
N4 C4 C9 C13 -5.4(3) . . . . ?
N5 C2 C3 N4 21.5(2) . . . . ?
N5 C16 C17 C18 -177.05(19) . . . . ?
N5 C16 C17 C25 0.4(3) . . . . ?
N5 C16 C21 C20 176.87(19) . . . . ?
N5 C16 C21 C22 -6.8(3) . . . . ?
C1 N4 C3 C2 -19.9(2) . . . . ?
C1 N4 C4 C5 -69.9(3) . . . . ?
C1 N4 C4 C9 115.5(2) . . . . ?
C1 N5 C2 C3 -19.4(2) . . . . ?
C1 N5 C16 C17 100.6(2) . . . . ?
C1 N5 C16 C21 -79.4(3) . . . . ?
C2 N5 C1 Cu1 -166.16(15) . . . . ?
C2 N5 C1 N4 7.6(2) . . . . ?
C2 N5 C16 C17 -84.0(3) . . . . ?
C2 N5 C16 C21 96.1(2) . . . . ?
C3 N4 C1 Cu1 -178.43(16) . . . . ?
C3 N4 C1 N5 8.5(2) . . . . ?
C3 N4 C4 C5 90.2(2) . . . . ?
C3 N4 C4 C9 -84.4(2) . . . . ?
C4 N4 C1 Cu1 -17.3(3) . . . . ?
C4 N4 C1 N5 169.63(19) . . . . ?
C4 N4 C3 C2 177.32(19) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C4 C5 C10 C11 -123.0(2) . . . . ?
C4 C5 C10 C12 113.4(2) . . . . ?
C4 C9 C13 C14 109.5(2) . . . . ?
C4 C9 C13 C15 -127.8(2) . . . . ?
C5 C4 C9 C8 -0.5(3) . . . . ?
C5 C4 C9 C13 -179.8(2) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C6 C5 C10 C11 56.3(3) . . . . ?
C6 C5 C10 C12 -67.3(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C8 C9 C13 -179.9(2) . . . . ?
C8 C9 C13 C14 -69.7(3) . . . . ?
C8 C9 C13 C15 52.9(3) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C9 C4 C5 C10 178.8(2) . . . . ?
C10 C5 C6 C7 -178.0(2) . . . . ?
C16 N5 C1 Cu1 9.6(3) . . . . ?
C16 N5 C1 N4 -176.59(18) . . . . ?
C16 N5 C2 C3 164.74(19) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C16 C17 C25 C26 -104.2(2) . . . . ?
C16 C17 C25 C27 131.0(2) . . . . ?
C16 C21 C22 C23 132.2(2) . . . . ?
C16 C21 C22 C24 -104.2(2) . . . . ?
C17 C16 C21 C20 -3.0(3) . . . . ?
C17 C16 C21 C22 173.3(2) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C17 C25 C26 73.3(3) . . . . ?
C18 C17 C25 C27 -51.6(3) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C16 1.0(3) . . . . ?
C19 C20 C21 C22 -175.4(2) . . . . ?
C20 C21 C22 C23 -51.6(3) . . . . ?
C20 C21 C22 C24 72.0(3) . . . . ?
C21 C16 C17 C18 2.9(3) . . . . ?
C21 C16 C17 C25 -179.6(2) . . . . ?
C25 C17 C18 C19 -178.2(2) . . . . ?
C28 N1 C32 C31 -1.8(3) . . . . ?
C28 N3 C34 N2 -32.5(3) . . . . ?
C28 N3 C34 C35 146.8(2) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C28 C29 C30 C33 179.8(2) . . . . ?
C29 C30 C31 C32 2.2(4) . . . . ?
C30 C31 C32 N1 -0.9(4) . . . . ?
C32 N1 C28 N3 -177.1(2) . . . . ?
C32 N1 C28 C29 3.2(3) . . . . ?
C33 C30 C31 C32 -178.5(2) . . . . ?
C34 N2 C38 C37 2.2(3) . . . . ?
C34 N3 C28 N1 32.0(3) . . . . ?
C34 N3 C28 C29 -148.3(2) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -2.9(3) . . . . ?
C36 C37 C38 N2 2.0(3) . . . . ?
C38 N2 C34 N3 173.69(19) . . . . ?
C38 N2 C34 C35 -5.5(3) . . . . ?
C39 C35 C36 C37 -179.2(2) . . . . ?
Cu2 N6 C67 N8 5.0(3) . . . . ?
Cu2 N6 C67 C68 -173.85(18) . . . . ?
Cu2 N6 C71 C70 174.4(2) . . . . ?
Cu2 N7 C73 N8 -16.8(3) . . . . ?
Cu2 N7 C73 C74 162.59(17) . . . . ?
Cu2 N7 C77 C76 -165.2(2) . . . . ?
N6 C67 C68 C69 0.2(4) . . . . ?
N7 C73 C74 C75 2.4(3) . . . . ?
N7 C73 C74 C78 -177.1(2) . . . . ?
N8 C67 C68 C69 -178.8(2) . . . . ?
N8 C73 C74 C75 -178.2(2) . . . . ?
N8 C73 C74 C78 2.3(3) . . . . ?
N9 C41 C42 N10 20.7(2) . . . . ?
N9 C55 C56 C57 179.3(2) . . . . ?
N9 C55 C56 C61 0.2(3) . . . . ?
N9 C55 C60 C59 179.87(19) . . . . ?
N9 C55 C60 C64 -3.4(3) . . . . ?
N10 C43 C44 C45 176.6(2) . . . . ?
N10 C43 C44 C49 -5.5(3) . . . . ?
N10 C43 C48 C47 -177.4(2) . . . . ?
N10 C43 C48 C52 -1.0(3) . . . . ?
C40 N9 C41 C42 -18.0(2) . . . . ?
C40 N9 C55 C56 -77.7(3) . . . . ?
C40 N9 C55 C60 103.5(2) . . . . ?
C40 N10 C42 C41 -19.9(2) . . . . ?
C40 N10 C43 C44 -73.9(3) . . . . ?
C40 N10 C43 C48 105.6(3) . . . . ?
C41 N9 C40 Cu2 -177.06(16) . . . . ?
C41 N9 C40 N10 6.3(2) . . . . ?
C41 N9 C55 C56 96.4(2) . . . . ?
C41 N9 C55 C60 -82.4(3) . . . . ?
C42 N10 C40 Cu2 -167.37(16) . . . . ?
C42 N10 C40 N9 9.3(3) . . . . ?
C42 N10 C43 C44 98.5(3) . . . . ?
C42 N10 C43 C48 -82.0(3) . . . . ?
C43 N10 C40 Cu2 5.6(3) . . . . ?
C43 N10 C40 N9 -177.7(2) . . . . ?
C43 N10 C42 C41 166.9(2) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C44 C49 C50 130.5(3) . . . . ?
C43 C44 C49 C51 -105.1(3) . . . . ?
C43 C48 C52 C53 -96.1(3) . . . . ?
C43 C48 C52 C54 140.2(2) . . . . ?
C44 C43 C48 C47 2.1(3) . . . . ?
C44 C43 C48 C52 178.5(2) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C45 C44 C49 C50 -51.6(4) . . . . ?
C45 C44 C49 C51 72.8(3) . . . . ?
C45 C46 C47 C48 -1.4(4) . . . . ?
C46 C47 C48 C43 0.1(3) . . . . ?
C46 C47 C48 C52 -176.3(2) . . . . ?
C47 C48 C52 C53 80.2(3) . . . . ?
C47 C48 C52 C54 -43.6(3) . . . . ?
C48 C43 C44 C45 -2.9(3) . . . . ?
C48 C43 C44 C49 175.0(2) . . . . ?
C49 C44 C45 C46 -176.5(2) . . . . ?
C55 N9 C40 Cu2 -2.6(3) . . . . ?
C55 N9 C40 N10 -179.25(19) . . . . ?
C55 N9 C41 C42 167.20(19) . . . . ?
C55 C56 C57 C58 1.4(3) . . . . ?
C55 C56 C61 C62 105.3(3) . . . . ?
C55 C56 C61 C63 -130.5(2) . . . . ?
C55 C60 C64 C65 -102.4(3) . . . . ?
C55 C60 C64 C66 132.4(2) . . . . ?
C56 C55 C60 C59 1.1(3) . . . . ?
C56 C55 C60 C64 177.8(2) . . . . ?
C56 C57 C58 C59 -0.2(4) . . . . ?
C57 C56 C61 C62 -73.8(3) . . . . ?
C57 C56 C61 C63 50.4(3) . . . . ?
C57 C58 C59 C60 -0.6(4) . . . . ?
C58 C59 C60 C55 0.2(3) . . . . ?
C58 C59 C60 C64 -176.5(2) . . . . ?
C59 C60 C64 C65 74.2(3) . . . . ?
C59 C60 C64 C66 -51.1(3) . . . . ?
C60 C55 C56 C57 -1.9(3) . . . . ?
C60 C55 C56 C61 179.0(2) . . . . ?
C61 C56 C57 C58 -179.5(2) . . . . ?
C67 N6 C71 C70 -0.3(4) . . . . ?
C67 N8 C73 N7 -5.4(4) . . . . ?
C67 N8 C73 C74 175.2(2) . . . . ?
C67 C68 C69 C70 -0.7(4) . . . . ?
C67 C68 C69 C72 179.2(2) . . . . ?
C68 C69 C70 C71 0.8(4) . . . . ?
C69 C70 C71 N6 -0.3(4) . . . . ?
C71 N6 C67 N8 179.2(2) . . . . ?
C71 N6 C67 C68 0.3(3) . . . . ?
C72 C69 C70 C71 -179.1(3) . . . . ?
C73 N7 C77 C76 2.9(4) . . . . ?
C73 N8 C67 N6 11.9(4) . . . . ?
C73 N8 C67 C68 -169.1(2) . . . . ?
C73 C74 C75 C76 1.3(4) . . . . ?
C74 C75 C76 C77 -2.7(4) . . . . ?
C75 C76 C77 N7 0.5(4) . . . . ?
C77 N7 C73 N8 176.2(2) . . . . ?
C77 N7 C73 C74 -4.4(3) . . . . ?
C78 C74 C75 C76 -179.2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.546 0.634 0.565 112.9 35.7 ?
2 0.546 0.866 0.065 112.9 35.6 ?
3 0.454 0.134 0.935 112.9 35.6 ?
4 0.454 0.366 0.435 112.9 35.5 ?
5 0.446 0.696 0.796 26.0 0.0 ?
6 0.446 0.804 0.296 26.0 0.0 ?
7 0.554 0.196 0.704 26.0 0.0 ?
8 0.554 0.304 0.204 26.0 0.0 ?
9 0.493 0.076 0.552 9.0 0.0 ?
10 0.493 0.424 0.052 9.0 0.0 ?
11 0.507 0.576 0.948 9.0 0.0 ?
12 0.507 0.924 0.448 9.0 0.0 ?


_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_kg_i_97_abs_fi
_database_code_depnum_ccdc_archive 'CCDC 1865901'
loop_
_audit_author_name
_audit_author_address
'Reza Latifi'
;PS 107, Physical Science Building, Department of Chemistry, Oklahoma State University
United States of America
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_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         'C39 H51 Cu N5, F6 P'
_chemical_formula_sum            'C39 H51 Cu F6 N5 P'
_chemical_formula_weight         798.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.048(4)
_cell_length_b                   14.466(5)
_cell_length_c                   19.223(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.497(5)
_cell_angle_gamma                90
_cell_volume                     3903(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.5656.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73056
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.759
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7750
_reflns_number_total             10048
_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 SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.066
_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)+(0.0754P)²+0.8967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C8(H8), C7(H7), C6(H6), C20(H20), C19(H19), C18(H18), C38(H38),
 C37(H37), C36(H36), C32(H32), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C)
;
_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 0.67618(2) 0.79890(2) 0.47052(2) 0.01583(8) Uani 1 1 d . . . . .
P1 P 0.19509(4) 0.68946(4) 0.45864(3) 0.02699(14) Uani 1 1 d . . . . .
F1 F 0.28639(12) 0.62784(15) 0.44970(12) 0.0741(6) Uani 1 1 d . . . . .
F3 F 0.13992(13) 0.60344(11) 0.48927(11) 0.0589(5) Uani 1 1 d . . . . .
F2 F 0.10283(10) 0.75134(11) 0.46708(8) 0.0422(4) Uani 1 1 d . . . . .
F6 F 0.23273(12) 0.71755(10) 0.53462(8) 0.0454(4) Uani 1 1 d . . . . .
F4 F 0.24861(12) 0.77766(13) 0.42770(9) 0.0526(4) Uani 1 1 d . . . . .
F5 F 0.15684(12) 0.66227(14) 0.38219(9) 0.0557(5) Uani 1 1 d . . . . .
N5 N 0.82845(10) 0.68920(10) 0.53850(8) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.82355(11) 0.67203(11) 0.42710(9) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.58591(11) 0.85529(11) 0.53957(9) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.45478(11) 0.84564(12) 0.45957(9) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.3956 0.8255 0.4590 0.026 Uiso 1 1 calc R . . . .
N2 N 0.58959(11) 0.84661(11) 0.39002(9) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.78375(12) 0.71742(12) 0.47932(10) 0.0136(3) Uani 1 1 d . . . . .
C3 C 0.90921(13) 0.62624(13) 0.52790(10) 0.0180(4) Uani 1 1 d . . . . .
H3A H 0.9057 0.5705 0.5576 0.022 Uiso 1 1 calc R . . . .
H3B H 0.9710 0.6576 0.5375 0.022 Uiso 1 1 calc R . . . .
C2 C 0.89473(13) 0.60221(13) 0.45109(10) 0.0191(4) Uani 1 1 d . . . . .
H2A H 0.9547 0.6085 0.4263 0.023 Uiso 1 1 calc R . . . .
H2B H 0.8698 0.5386 0.4447 0.023 Uiso 1 1 calc R . . . .
C4 C 0.79282(13) 0.67500(13) 0.35562(11) 0.0183(4) Uani 1 1 d . . . . .
C9 C 0.71350(14) 0.62304(15) 0.33295(12) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.65297(16) 0.56918(16) 0.38267(14) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.6802 0.5810 0.4308 0.040 Uiso 1 1 calc R . . . .
C15 C 0.5510(2) 0.60300(19) 0.3808(3) 0.0737(13) Uani 1 1 d . . . . .
H15A H 0.5223 0.5945 0.3338 0.111 Uiso 1 1 calc GR . . . .
H15B H 0.5499 0.6687 0.3931 0.111 Uiso 1 1 calc GR . . . .
H15C H 0.5148 0.5677 0.4142 0.111 Uiso 1 1 calc GR . . . .
C14 C 0.6560(2) 0.46617(18) 0.37133(18) 0.0490(7) Uani 1 1 d . . . . .
H14A H 0.6175 0.4353 0.4057 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.7221 0.4446 0.3766 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.6305 0.4517 0.3243 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.68998(17) 0.62447(18) 0.26177(13) 0.0343(6) Uani 1 1 d . . . . .
H8 H 0.6363 0.5903 0.2444 0.041 Uiso 1 1 calc R . . . .
C7 C 0.74251(18) 0.67402(19) 0.21610(13) 0.0375(6) Uani 1 1 d . . . . .
H7 H 0.7254 0.6729 0.1677 0.045 Uiso 1 1 calc R . . . .
C6 C 0.82039(17) 0.72570(17) 0.24004(12) 0.0312(5) Uani 1 1 d . . . . .
H6 H 0.8558 0.7602 0.2080 0.037 Uiso 1 1 calc R . . . .
C5 C 0.84709(14) 0.72750(15) 0.31031(11) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.92879(14) 0.78666(15) 0.33914(12) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.9578 0.7540 0.3807 0.030 Uiso 1 1 calc R . . . .
C11 C 1.00740(18) 0.8012(2) 0.28766(16) 0.0428(7) Uani 1 1 d . . . . .
H11A H 1.0292 0.7410 0.2711 0.064 Uiso 1 1 calc GR . . . .
H11B H 1.0609 0.8340 0.3109 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.9824 0.8378 0.2480 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.89265(16) 0.87965(16) 0.36363(13) 0.0313(5) Uani 1 1 d . . . . .
H12A H 0.8670 0.9149 0.3235 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.9453 0.9141 0.3866 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.8423 0.8699 0.3966 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.81485(12) 0.72728(12) 0.60573(10) 0.0141(3) Uani 1 1 d . . . . .
C21 C 0.75545(13) 0.67993(12) 0.65078(11) 0.0162(4) Uani 1 1 d . . . . .
C20 C 0.74362(14) 0.71700(13) 0.71626(11) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.7029 0.6868 0.7473 0.023 Uiso 1 1 calc R . . . .
C19 C 0.79026(14) 0.79751(13) 0.73731(11) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.7814 0.8220 0.7824 0.024 Uiso 1 1 calc R . . . .
C18 C 0.84965(14) 0.84208(13) 0.69261(10) 0.0196(4) Uani 1 1 d . . . . .
H18 H 0.8818 0.8968 0.7077 0.023 Uiso 1 1 calc R . . . .
C17 C 0.86312(13) 0.80817(12) 0.62588(10) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.92546(13) 0.86039(13) 0.57650(11) 0.0191(4) Uani 1 1 d . . . . .
H22 H 0.9282 0.8238 0.5325 0.023 Uiso 1 1 calc R . . . .
C23 C 0.88129(16) 0.95434(15) 0.55845(13) 0.0291(5) Uani 1 1 d . . . . .
H23A H 0.8180 0.9453 0.5361 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.9220 0.9874 0.5266 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.8756 0.9906 0.6011 0.044 Uiso 1 1 calc GR . . . .
C24 C 1.02695(15) 0.87102(16) 0.60700(13) 0.0290(5) Uani 1 1 d . . . . .
H24A H 1.0267 0.9112 0.6481 0.043 Uiso 1 1 calc GR . . . .
H24B H 1.0671 0.8986 0.5721 0.043 Uiso 1 1 calc GR . . . .
H24C H 1.0523 0.8102 0.6205 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.70348(14) 0.59281(13) 0.62665(11) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.7425 0.5624 0.5909 0.024 Uiso 1 1 calc R . . . .
C27 C 0.69088(17) 0.52352(15) 0.68529(13) 0.0310(5) Uani 1 1 d . . . . .
H27A H 0.7528 0.5111 0.7089 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.6644 0.4658 0.6659 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.6473 0.5491 0.7188 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.60690(15) 0.61751(15) 0.59183(13) 0.0287(5) Uani 1 1 d . . . . .
H26A H 0.5671 0.6476 0.6258 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.5754 0.5611 0.5745 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.6163 0.6597 0.5528 0.043 Uiso 1 1 calc GR . . . .
C38 C 0.61955(15) 0.87566(13) 0.60468(11) 0.0221(4) Uani 1 1 d . . . . .
H38 H 0.6857 0.8677 0.6153 0.027 Uiso 1 1 calc R . . . .
C37 C 0.56352(15) 0.90709(14) 0.65609(11) 0.0245(4) Uani 1 1 d . . . . .
H37 H 0.5895 0.9183 0.7017 0.029 Uiso 1 1 calc R . . . .
C36 C 0.46750(15) 0.92209(13) 0.63967(12) 0.0239(4) Uani 1 1 d . . . . .
H36 H 0.4272 0.9442 0.6745 0.029 Uiso 1 1 calc R . . . .
C35 C 0.43017(14) 0.90535(13) 0.57367(11) 0.0202(4) Uani 1 1 d . . . . .
C39 C 0.32876(14) 0.92873(15) 0.55328(13) 0.0268(5) Uani 1 1 d . . . . .
H39A H 0.2993 0.9602 0.5920 0.040 Uiso 1 1 calc GR . . . .
H39B H 0.2935 0.8718 0.5420 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.3271 0.9694 0.5125 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.49285(13) 0.86920(12) 0.52492(11) 0.0173(4) Uani 1 1 d . . . . .
C28 C 0.49488(13) 0.84865(13) 0.39503(10) 0.0172(4) Uani 1 1 d . . . . .
C32 C 0.62345(14) 0.85716(13) 0.32513(11) 0.0205(4) Uani 1 1 d . . . . .
H32 H 0.6906 0.8572 0.3210 0.025 Uiso 1 1 calc R . . . .
C31 C 0.56750(14) 0.86781(13) 0.26530(11) 0.0204(4) Uani 1 1 d . . . . .
C30 C 0.46925(15) 0.86234(14) 0.27200(11) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.4276 0.8649 0.2318 0.027 Uiso 1 1 calc R . . . .
C29 C 0.43274(14) 0.85330(14) 0.33657(11) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.3658 0.8502 0.3415 0.026 Uiso 1 1 calc R . . . .
C33 C 0.60995(17) 0.88564(17) 0.19601(12) 0.0302(5) Uani 1 1 d . . . . .
H33A H 0.6027 0.9512 0.1840 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.5770 0.8478 0.1602 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.6778 0.8696 0.1988 0.045 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 N1 2.0449(17) . ?
Cu1 N2 2.0461(17) . ?
Cu1 C1 1.9182(19) . ?
P1 F1 1.5774(17) . ?
P1 F3 1.5924(17) . ?
P1 F2 1.5893(15) . ?
P1 F6 1.5846(17) . ?
P1 F4 1.6080(16) . ?
P1 F5 1.5919(18) . ?
N5 C1 1.339(2) . ?
N5 C3 1.476(2) . ?
N5 C16 1.425(2) . ?
N4 C1 1.342(2) . ?
N4 C2 1.481(2) . ?
N4 C4 1.423(3) . ?
N1 C38 1.351(3) . ?
N1 C34 1.340(2) . ?
N3 H3 0.8800 . ?
N3 C34 1.386(3) . ?
N3 C28 1.385(3) . ?
N2 C28 1.338(2) . ?
N2 C32 1.363(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.522(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C9 1.398(3) . ?
C4 C5 1.405(3) . ?
C9 C13 1.521(3) . ?
C9 C8 1.394(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.513(4) . ?
C13 C14 1.507(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.373(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C5 C10 1.517(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(3) . ?
C10 C12 1.520(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C21 1.407(3) . ?
C16 C17 1.399(3) . ?
C21 C20 1.385(3) . ?
C21 C25 1.519(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(3) . ?
C17 C22 1.520(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.528(3) . ?
C22 C24 1.525(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.525(3) . ?
C25 C26 1.529(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.368(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(3) . ?
C35 C39 1.500(3) . ?
C35 C34 1.414(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C28 C29 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(3) . ?
C31 C30 1.394(3) . ?
C31 C33 1.505(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.370(3) . ?
C29 H29 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 Cu1 N2 89.51(7) . . ?
C1 Cu1 N1 134.13(7) . . ?
C1 Cu1 N2 135.56(7) . . ?
F1 P1 F3 90.56(12) . . ?
F1 P1 F2 179.58(11) . . ?
F1 P1 F6 90.29(10) . . ?
F1 P1 F4 90.72(12) . . ?
F1 P1 F5 90.18(11) . . ?
F3 P1 F4 178.71(11) . . ?
F2 P1 F3 89.44(9) . . ?
F2 P1 F4 89.28(10) . . ?
F2 P1 F5 89.39(9) . . ?
F6 P1 F3 90.45(10) . . ?
F6 P1 F2 90.13(9) . . ?
F6 P1 F4 89.71(9) . . ?
F6 P1 F5 179.42(10) . . ?
F5 P1 F3 89.89(11) . . ?
F5 P1 F4 89.94(10) . . ?
C1 N5 C3 113.94(15) . . ?
C1 N5 C16 125.17(15) . . ?
C16 N5 C3 119.86(15) . . ?
C1 N4 C2 113.49(16) . . ?
C1 N4 C4 126.08(16) . . ?
C4 N4 C2 119.58(15) . . ?
C38 N1 Cu1 119.12(13) . . ?
C34 N1 Cu1 123.38(14) . . ?
C34 N1 C38 117.42(17) . . ?
C34 N3 H3 114.8 . . ?
C28 N3 H3 114.8 . . ?
C28 N3 C34 130.38(16) . . ?
C28 N2 Cu1 120.87(13) . . ?
C28 N2 C32 116.81(17) . . ?
C32 N2 Cu1 120.69(13) . . ?
N5 C1 Cu1 126.92(14) . . ?
N5 C1 N4 106.93(16) . . ?
N4 C1 Cu1 125.95(14) . . ?
N5 C3 H3A 111.4 . . ?
N5 C3 H3B 111.4 . . ?
N5 C3 C2 101.76(15) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
N4 C2 C3 101.90(15) . . ?
N4 C2 H2A 111.4 . . ?
N4 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C9 C4 N4 119.27(18) . . ?
C9 C4 C5 123.0(2) . . ?
C5 C4 N4 117.71(17) . . ?
C4 C9 C13 122.6(2) . . ?
C8 C9 C4 116.7(2) . . ?
C8 C9 C13 120.6(2) . . ?
C9 C13 H13 106.9 . . ?
C15 C13 C9 112.0(2) . . ?
C15 C13 H13 106.9 . . ?
C14 C13 C9 113.3(2) . . ?
C14 C13 H13 106.9 . . ?
C14 C13 C15 110.4(2) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C4 C5 C10 120.04(19) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 122.3(2) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 113.4(2) . . ?
C5 C10 C12 110.79(17) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.84(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C16 N5 118.46(16) . . ?
C17 C16 N5 119.46(16) . . ?
C17 C16 C21 122.03(18) . . ?
C16 C21 C25 120.41(18) . . ?
C20 C21 C16 117.97(17) . . ?
C20 C21 C25 121.59(17) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.07(18) . . ?
C19 C20 H20 119.5 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.00(19) . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.16(18) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 C22 121.89(17) . . ?
C18 C17 C16 117.75(17) . . ?
C18 C17 C22 120.32(17) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C23 110.15(16) . . ?
C17 C22 C24 111.36(17) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 111.17(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C27 112.92(18) . . ?
C21 C25 C26 110.20(16) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.37(17) . . ?
C26 C25 H25 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C38 H38 118.2 . . ?
N1 C38 C37 123.56(19) . . ?
C37 C38 H38 118.2 . . ?
C38 C37 H37 120.9 . . ?
C38 C37 C36 118.1(2) . . ?
C36 C37 H37 120.9 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.69(19) . . ?
C35 C36 H36 119.7 . . ?
C36 C35 C39 121.46(19) . . ?
C36 C35 C34 117.00(18) . . ?
C34 C35 C39 121.47(19) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C34 N3 119.19(17) . . ?
N1 C34 C35 123.10(18) . . ?
N3 C34 C35 117.70(17) . . ?
N3 C28 C29 117.29(17) . . ?
N2 C28 N3 120.53(17) . . ?
N2 C28 C29 122.18(18) . . ?
N2 C32 H32 117.6 . . ?
N2 C32 C31 124.70(18) . . ?
C31 C32 H32 117.6 . . ?
C32 C31 C30 116.69(19) . . ?
C32 C31 C33 121.73(19) . . ?
C30 C31 C33 121.58(19) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.04(19) . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.27(18) . . ?
C30 C29 H29 120.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C38 C37 -175.01(16) . . . . ?
Cu1 N1 C34 N3 -0.8(2) . . . . ?
Cu1 N1 C34 C35 177.81(14) . . . . ?
Cu1 N2 C28 N3 19.5(2) . . . . ?
Cu1 N2 C28 C29 -160.15(15) . . . . ?
Cu1 N2 C32 C31 164.26(15) . . . . ?
N5 C3 C2 N4 13.19(18) . . . . ?
N5 C16 C21 C20 179.27(16) . . . . ?
N5 C16 C21 C25 -2.9(3) . . . . ?
N5 C16 C17 C18 -178.55(16) . . . . ?
N5 C16 C17 C22 3.8(3) . . . . ?
N4 C4 C9 C13 5.3(3) . . . . ?
N4 C4 C9 C8 -176.44(18) . . . . ?
N4 C4 C5 C6 176.14(18) . . . . ?
N4 C4 C5 C10 -6.5(3) . . . . ?
N1 C38 C37 C36 -2.5(3) . . . . ?
N3 C28 C29 C30 175.87(18) . . . . ?
N2 C28 C29 C30 -4.5(3) . . . . ?
N2 C32 C31 C30 -3.5(3) . . . . ?
N2 C32 C31 C33 175.74(19) . . . . ?
C1 N5 C3 C2 -12.0(2) . . . . ?
C1 N5 C16 C21 100.3(2) . . . . ?
C1 N5 C16 C17 -82.0(2) . . . . ?
C1 N4 C2 C3 -12.1(2) . . . . ?
C1 N4 C4 C9 -78.2(2) . . . . ?
C1 N4 C4 C5 104.6(2) . . . . ?
C3 N5 C1 Cu1 179.98(12) . . . . ?
C3 N5 C1 N4 4.8(2) . . . . ?
C3 N5 C16 C21 -92.1(2) . . . . ?
C3 N5 C16 C17 85.7(2) . . . . ?
C2 N4 C1 Cu1 -170.09(13) . . . . ?
C2 N4 C1 N5 5.1(2) . . . . ?
C2 N4 C4 C9 90.5(2) . . . . ?
C2 N4 C4 C5 -86.6(2) . . . . ?
C4 N4 C1 Cu1 -0.8(3) . . . . ?
C4 N4 C1 N5 174.43(16) . . . . ?
C4 N4 C2 C3 177.77(16) . . . . ?
C4 C9 C13 C15 118.5(3) . . . . ?
C4 C9 C13 C14 -115.8(3) . . . . ?
C4 C9 C8 C7 0.4(3) . . . . ?
C4 C5 C10 C11 152.3(2) . . . . ?
C4 C5 C10 C12 -83.7(2) . . . . ?
C9 C4 C5 C6 -0.9(3) . . . . ?
C9 C4 C5 C10 176.42(19) . . . . ?
C9 C8 C7 C6 -1.0(4) . . . . ?
C13 C9 C8 C7 178.7(2) . . . . ?
C8 C9 C13 C15 -59.7(3) . . . . ?
C8 C9 C13 C14 66.0(3) . . . . ?
C8 C7 C6 C5 0.6(4) . . . . ?
C7 C6 C5 C4 0.3(3) . . . . ?
C7 C6 C5 C10 -177.0(2) . . . . ?
C6 C5 C10 C11 -30.5(3) . . . . ?
C6 C5 C10 C12 93.5(2) . . . . ?
C5 C4 C9 C13 -177.72(19) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C16 N5 C1 Cu1 -11.7(3) . . . . ?
C16 N5 C1 N4 173.16(15) . . . . ?
C16 N5 C3 C2 179.01(15) . . . . ?
C16 C21 C20 C19 -1.1(3) . . . . ?
C16 C21 C25 C27 147.43(18) . . . . ?
C16 C21 C25 C26 -88.6(2) . . . . ?
C16 C17 C22 C23 113.1(2) . . . . ?
C16 C17 C22 C24 -123.1(2) . . . . ?
C21 C16 C17 C18 -0.9(3) . . . . ?
C21 C16 C17 C22 -178.57(17) . . . . ?
C21 C20 C19 C18 0.0(3) . . . . ?
C20 C21 C25 C27 -34.8(3) . . . . ?
C20 C21 C25 C26 89.1(2) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C19 C18 C17 C16 -0.3(3) . . . . ?
C19 C18 C17 C22 177.45(17) . . . . ?
C18 C17 C22 C23 -64.6(2) . . . . ?
C18 C17 C22 C24 59.2(2) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C17 C16 C21 C25 179.38(17) . . . . ?
C25 C21 C20 C19 -178.91(18) . . . . ?
C38 N1 C34 N3 -177.41(17) . . . . ?
C38 N1 C34 C35 1.2(3) . . . . ?
C38 C37 C36 C35 0.3(3) . . . . ?
C37 C36 C35 C39 -174.69(19) . . . . ?
C37 C36 C35 C34 2.4(3) . . . . ?
C36 C35 C34 N1 -3.2(3) . . . . ?
C36 C35 C34 N3 175.43(17) . . . . ?
C39 C35 C34 N1 173.84(18) . . . . ?
C39 C35 C34 N3 -7.5(3) . . . . ?
C34 N1 C38 C37 1.7(3) . . . . ?
C34 N3 C28 N2 23.0(3) . . . . ?
C34 N3 C28 C29 -157.3(2) . . . . ?
C28 N3 C34 N1 -33.6(3) . . . . ?
C28 N3 C34 C35 147.7(2) . . . . ?
C28 N2 C32 C31 -1.3(3) . . . . ?
C32 N2 C28 N3 -174.98(17) . . . . ?
C32 N2 C28 C29 5.4(3) . . . . ?
C32 C31 C30 C29 4.4(3) . . . . ?
C31 C30 C29 C28 -0.7(3) . . . . ?
C33 C31 C30 C29 -174.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
