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

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

data_mem054_150k
_database_code_depnum_ccdc_archive 'CCDC 2081387'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
marco.meyer.unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cu N2 O P2, 0.7(C3 H6 O), C24 H20 B'
_chemical_formula_sum            'C77.10 H68.20 B Cu N2 O1.70 P2'
_chemical_formula_weight         1186.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   28.7566(8)
_cell_length_b                   14.3706(4)
_cell_length_c                   30.3845(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12556.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.245
_cell_measurement_theta_min      3.074
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7190.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4979
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48359
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.005
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.636
_reflns_number_gt                15392
_reflns_number_total             18870
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         18870
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.009
_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)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          
;
One acetone molecule has an occupancy of 0.4.
It also had to be restrained to have chemical sense.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(3)
 0.10(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-C154
 1.2 with sigma of 0.02
 C155-C154 = C156-C154
 1.48 with sigma of 0.005
 C155-C156
 2.58 with sigma of 0.02
 O4-C155 \\sim O4-C156
 with sigma of 0.02
 C155-C154 \\sim C156-C154
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19)
Uiso(O4) = Uiso(C154) = Uiso(C155) = Uiso(C156)
5. Others
 Fixed Sof: C154(0.4) C155(0.4) H15G(0.4) H15H(0.4) H15I(0.4) O4(0.4)
 C156(0.4) H15J(0.4) H15K(0.4) H15L(0.4)
6.a Riding coordinates:
 C155(H15G,H15H,H15I), C156(H15J,H15K,H15L)
6.b Aromatic/amide H refined with riding coordinates:
 C88(H88), C68(H68), C86(H86), C55(H55), C69(H69), C66(H66), C34(H34),
 C54(H54), C116(H116), C67(H67), C42(H42), C43(H43), C47(H47), C100(H100),
 C79(H79), C41(H41), C26(H26), C9(H9), C45(H45), C48(H48), C71(H71), C146(H146),
  C87(H87), C2(H2), C114(H114), C81(H81), C75(H75), C28(H28), C119(H119),
 C148(H148), C120(H120), C149(H149), C80(H80), C101(H101), C53(H53), C74(H74),
 C117(H117), C4(H4), C118(H118), C113(H113), C129(H129), C60(H60), C98(H98),
 C110(H110), C32(H32), C58(H58), C59(H59), C122(H122), C92(H92), C33(H33),
 C27(H27), C112(H112), C111(H111), C130(H130), C8(H8), C44(H44), C3(H3),
 C102(H102), C99(H99), C147(H147), C140(H140), C126(H126), C128(H128),
 C137(H137), C14(H14), C7(H7), C49(H49), C93(H93), C65(H65), C51(H51),
 C104(H104), C73(H73), C106(H106), C18(H18), C134(H134), C150(H150), C136(H136),
  C138(H138), C144(H144), C72(H72), C105(H105), C50(H50), C132(H132), C96(H96),
 C108(H108), C141(H141), C107(H107), C135(H135), C131(H131), C20(H20), C94(H94),
  C123(H123), C95(H95), C125(H125), C142(H142), C124(H124), C143(H143),
 C17(H17), C24(H24), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C62(H62A,H62B,H62C), C89(H89A,H89B,
 H89C), C63(H63A,H63B,H63C), C90(H90A,H90B,H90C), C37(H37A,H37B,H37C), C12(H12A,
 H12B,H12C), C152(H15A,H15B,H15C), C153(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60035(3) 0.75842(6) 0.42259(3) 0.0228(2) Uani 1 1 d . . . . .
Cu2 Cu 0.65898(3) 1.24110(6) 0.59874(3) 0.0213(2) Uani 1 1 d . . . . .
P2 P 0.67359(5) 0.79639(10) 0.44214(6) 0.0216(3) Uani 1 1 d . . . . .
P3 P 0.58518(5) 1.20464(10) 0.57662(6) 0.0209(3) Uani 1 1 d . . . . .
P4 P 0.66866(5) 1.23739(11) 0.67407(6) 0.0228(3) Uani 1 1 d . . . . .
P1 P 0.58342(5) 0.74807(11) 0.34845(6) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.59675(13) 1.1043(3) 0.65781(15) 0.0226(9) Uani 1 1 d . . . . .
O1 O 0.65524(14) 0.8864(3) 0.36113(16) 0.0249(9) Uani 1 1 d . . . . .
N4 N 0.69236(16) 1.3561(3) 0.56838(18) 0.0212(11) Uani 1 1 d . . . . .
N1 N 0.56251(17) 0.6490(3) 0.45063(19) 0.0235(11) Uani 1 1 d . . . . .
O3 O 0.8410(2) 1.1095(4) 0.1632(2) 0.0546(15) Uani 1 1 d . . . . .
N2 N 0.54069(17) 0.8311(4) 0.44581(19) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.71644(16) 1.1756(4) 0.56923(19) 0.0233(11) Uani 1 1 d . . . . .
C78 C 0.57217(19) 0.9501(4) 0.6370(2) 0.0241(13) Uani 1 1 d . . . . .
C88 C 0.6512(2) 0.9456(5) 0.7357(2) 0.0296(14) Uani 1 1 d . . . . .
H88 H 0.647594 0.884985 0.747684 0.036 Uiso 1 1 calc R U . . .
C76 C 0.57046(18) 1.0813(4) 0.5855(2) 0.0222(13) Uani 1 1 d . . . . .
C56 C 0.7493(2) 1.2360(4) 0.5555(2) 0.0216(12) Uani 1 1 d . . . . .
C68 C 0.5228(2) 1.2328(5) 0.4557(3) 0.0339(16) Uani 1 1 d . . . . .
H68 H 0.492252 1.230766 0.443914 0.041 Uiso 1 1 calc R U . . .
C77 C 0.57933(18) 1.0434(4) 0.6260(2) 0.0236(14) Uani 1 1 d . . . . .
C39 C 0.6255(2) 0.9158(4) 0.3285(2) 0.0236(13) Uani 1 1 d . . . . .
C5 C 0.5189(2) 0.6723(5) 0.4616(2) 0.0259(14) Uani 1 1 d . . . . .
C97 C 0.6245(2) 1.3072(5) 0.7025(2) 0.0292(14) Uani 1 1 d . . . . .
C86 C 0.6933(2) 1.0902(5) 0.7341(2) 0.0294(14) Uani 1 1 d . . . . .
H86 H 0.718002 1.127857 0.744615 0.035 Uiso 1 1 calc R U . . .
C55 C 0.7927(2) 1.2054(5) 0.5415(2) 0.0284(14) Uani 1 1 d . . . . .
H55 H 0.815571 1.248476 0.531724 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6776(2) 1.4442(5) 0.5652(2) 0.0263(14) Uani 1 1 d . . . . .
C57 C 0.7364(2) 1.3355(4) 0.5553(2) 0.0216(12) Uani 1 1 d . . . . .
C30 C 0.6665(2) 1.0743(5) 0.3293(3) 0.0314(15) Uani 1 1 d . . . . .
C69 C 0.5302(2) 1.2186(5) 0.4999(2) 0.0288(14) Uani 1 1 d . . . . .
H69 H 0.504401 1.206647 0.518596 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6862(2) 0.7821(4) 0.5006(2) 0.0252(13) Uani 1 1 d . . . . .
C10 C 0.5313(2) 0.9235(5) 0.4420(2) 0.0283(14) Uani 1 1 d . . . . .
C66 C 0.6056(3) 1.2527(5) 0.4455(3) 0.0319(15) Uani 1 1 d . . . . .
H66 H 0.631408 1.264598 0.426810 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5752(2) 0.5581(5) 0.4527(3) 0.0304(15) Uani 1 1 d . . . . .
C34 C 0.7057(2) 0.9817(4) 0.4602(2) 0.0281(14) Uani 1 1 d . . . . .
H34 H 0.714193 0.961879 0.488955 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6322(2) 1.0035(5) 0.3089(2) 0.0283(14) Uani 1 1 d . . . . .
C54 C 0.8020(2) 1.1099(5) 0.5421(3) 0.0349(16) Uani 1 1 d . . . . .
H54 H 0.831633 1.087068 0.533404 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5906(2) 0.8549(4) 0.3156(2) 0.0255(14) Uani 1 1 d . . . . .
C83 C 0.6204(2) 0.9758(4) 0.7030(2) 0.0266(13) Uani 1 1 d . . . . .
C116 C 0.2725(2) 1.1684(4) 0.4271(2) 0.0277(13) Uani 1 1 d . . . . .
H116 H 0.283973 1.178294 0.456049 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5610(3) 1.2503(5) 0.4282(3) 0.0343(15) Uani 1 1 d . . . . .
H67 H 0.556342 1.260535 0.397666 0.041 Uiso 1 1 calc R U . . .
C91 C 0.7240(2) 1.2771(4) 0.6967(2) 0.0282(14) Uani 1 1 d . . . . .
C35 C 0.68687(19) 0.9189(4) 0.4301(2) 0.0258(14) Uani 1 1 d . . . . .
C46 C 0.7226(2) 0.7365(5) 0.4155(2) 0.0268(14) Uani 1 1 d . . . . .
C42 C 0.7395(2) 0.7706(5) 0.5616(3) 0.0320(16) Uani 1 1 d . . . . .
H42 H 0.770358 0.769866 0.572776 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7024(2) 0.7592(5) 0.5901(3) 0.0320(15) Uani 1 1 d . . . . .
H43 H 0.707985 0.751715 0.620692 0.038 Uiso 1 1 calc R U . . .
C139 C 0.3718(2) 0.7172(5) 0.5547(3) 0.0344(16) Uani 1 1 d . . . . .
C47 C 0.7334(2) 0.6435(5) 0.4276(3) 0.0315(15) Uani 1 1 d . . . . .
H47 H 0.716868 0.614817 0.451055 0.038 Uiso 1 1 calc R U . . .
C100 C 0.5546(3) 1.4188(6) 0.7384(3) 0.0425(18) Uani 1 1 d . . . . .
H100 H 0.530455 1.456771 0.749942 0.051 Uiso 1 1 calc R U . . .
C79 C 0.5561(2) 0.8936(4) 0.6031(3) 0.0291(14) Uani 1 1 d . . . . .
H79 H 0.551259 0.829319 0.608780 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5693(2) 0.9861(5) 0.4274(3) 0.0339(16) Uani 1 1 d . . . . .
H11A H 0.575265 0.976422 0.395965 0.051 Uiso 1 1 calc R U . . .
H11B H 0.597589 0.972368 0.444173 0.051 Uiso 1 1 calc R U . . .
H11C H 0.560172 1.050953 0.432400 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7320(2) 0.7830(5) 0.5172(2) 0.0282(15) Uani 1 1 d . . . . .
H41 H 0.757547 0.792044 0.497910 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5641(2) 0.8775(5) 0.2792(3) 0.0325(15) Uani 1 1 d . . . . .
H26 H 0.540042 0.836961 0.269533 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6743(2) 0.9520(4) 0.3888(2) 0.0241(13) Uani 1 1 d . . . . .
C9 C 0.4876(2) 0.9581(5) 0.4522(3) 0.0317(15) Uani 1 1 d . . . . .
H9 H 0.481335 1.022736 0.449206 0.038 Uiso 1 1 calc R U . . .
C145 C 0.4384(2) 0.6897(5) 0.6147(3) 0.0320(15) Uani 1 1 d . . . . .
C45 C 0.6490(2) 0.7693(5) 0.5298(2) 0.0281(14) Uani 1 1 d . . . . .
H45 H 0.618026 0.767941 0.518926 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5749(2) 1.2214(4) 0.5179(2) 0.0225(13) Uani 1 1 d . . . . .
C48 C 0.7673(2) 0.5944(5) 0.4059(3) 0.0394(19) Uani 1 1 d . . . . .
H48 H 0.773830 0.532110 0.414393 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6432(3) 1.1702(5) 0.3298(3) 0.0409(17) Uani 1 1 d . . . . .
H38A H 0.637926 1.191093 0.299510 0.061 Uiso 1 1 calc R U . . .
H38B H 0.663339 1.214709 0.345016 0.061 Uiso 1 1 calc R U . . .
H38C H 0.613295 1.165999 0.345223 0.061 Uiso 1 1 calc R U . . .
C71 C 0.5209(2) 1.3512(5) 0.5837(3) 0.0339(16) Uani 1 1 d . . . . .
H71 H 0.537657 1.377191 0.559702 0.041 Uiso 1 1 calc R U . . .
C146 C 0.4499(3) 0.6428(5) 0.6529(3) 0.0412(17) Uani 1 1 d . . . . .
H146 H 0.426924 0.636154 0.675121 0.049 Uiso 1 1 calc R U . . .
C121 C 0.3519(2) 1.3312(5) 0.3764(3) 0.0365(17) Uani 1 1 d . . . . .
C87 C 0.6865(2) 1.0015(5) 0.7510(3) 0.0329(15) Uani 1 1 d . . . . .
H87 H 0.706550 0.979118 0.773506 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5444(3) 0.4893(5) 0.4657(3) 0.0361(16) Uani 1 1 d . . . . .
H2 H 0.554099 0.426216 0.467313 0.043 Uiso 1 1 calc R U . . .
C82 C 0.5791(2) 0.9217(5) 0.6846(2) 0.0283(14) Uani 1 1 d . . . . .
C114 C 0.3767(2) 1.1396(5) 0.4705(3) 0.0334(15) Uani 1 1 d . . . . .
H114 H 0.365055 1.084835 0.456912 0.040 Uiso 1 1 calc R U . . .
C81 C 0.5538(2) 1.0218(5) 0.5525(2) 0.0269(14) Uani 1 1 d . . . . .
H81 H 0.547124 1.045434 0.524010 0.032 Uiso 1 1 calc R U . . .
C75 C 0.5100(2) 1.2284(5) 0.6360(3) 0.0320(14) Uani 1 1 d . . . . .
H75 H 0.518933 1.170376 0.648429 0.038 Uiso 1 1 calc R U . . .
C70 C 0.53476(18) 1.2651(4) 0.6010(2) 0.0243(13) Uani 1 1 d . . . . .
C28 C 0.6054(2) 1.0219(5) 0.2713(3) 0.0346(16) Uani 1 1 d . . . . .
H28 H 0.610082 1.078449 0.255646 0.041 Uiso 1 1 calc R U . . .
C119 C 0.2367(2) 1.1399(5) 0.3441(3) 0.0359(16) Uani 1 1 d . . . . .
H119 H 0.224576 1.129650 0.315402 0.043 Uiso 1 1 calc R U . . .
C127 C 0.3490(2) 0.6995(5) 0.6417(3) 0.0333(15) Uani 1 1 d . . . . .
C148 C 0.5285(2) 0.6132(5) 0.6278(3) 0.0425(19) Uani 1 1 d . . . . .
H148 H 0.558707 0.588606 0.632654 0.051 Uiso 1 1 calc R U . . .
C120 C 0.2822(2) 1.1700(5) 0.3495(3) 0.0324(15) Uani 1 1 d . . . . .
H120 H 0.300577 1.181350 0.324058 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5213(2) 0.7205(5) 0.3463(2) 0.0355(16) Uani 1 1 d . . . . .
C149 C 0.5181(2) 0.6574(5) 0.5892(3) 0.0403(19) Uani 1 1 d . . . . .
H149 H 0.540956 0.662350 0.566708 0.048 Uiso 1 1 calc R U . . .
C85 C 0.6632(2) 1.1240(4) 0.7010(2) 0.0256(13) Uani 1 1 d . . . . .
C80 C 0.5470(2) 0.9275(5) 0.5619(2) 0.0300(15) Uani 1 1 d . . . . .
H80 H 0.536120 0.886731 0.539602 0.036 Uiso 1 1 calc R U . . .
C101 C 0.5882(3) 1.4560(5) 0.7109(3) 0.0410(17) Uani 1 1 d . . . . .
H101 H 0.587690 1.520751 0.704523 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7683(2) 1.0503(5) 0.5554(2) 0.0287(14) Uani 1 1 d . . . . .
H53 H 0.774112 0.985194 0.555344 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6801(2) 1.0438(4) 0.3751(2) 0.0270(14) Uani 1 1 d . . . . .
C74 C 0.4717(3) 1.2768(6) 0.6531(3) 0.0407(17) Uani 1 1 d . . . . .
H74 H 0.454732 1.251296 0.677067 0.049 Uiso 1 1 calc R U . . .
C115 C 0.3022(2) 1.1842(4) 0.3912(3) 0.0303(15) Uani 1 1 d . . . . .
C117 C 0.2265(2) 1.1385(5) 0.4215(3) 0.0326(15) Uani 1 1 d . . . . .
H117 H 0.207533 1.127923 0.446646 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4861(3) 0.6060(5) 0.4743(3) 0.0400(18) Uani 1 1 d . . . . .
H4 H 0.455252 0.623976 0.481387 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7252(2) 1.0832(4) 0.5690(2) 0.0232(13) Uani 1 1 d . . . . .
C118 C 0.2088(2) 1.1246(5) 0.3810(3) 0.0364(17) Uani 1 1 d . . . . .
H118 H 0.177488 1.104640 0.377567 0.044 Uiso 1 1 calc R U . . .
C113 C 0.3948(2) 1.1321(6) 0.5127(3) 0.0363(17) Uani 1 1 d . . . . .
H113 H 0.395453 1.073457 0.527162 0.044 Uiso 1 1 calc R U . . .
C151 C 0.8081(3) 1.1105(6) 0.1873(3) 0.0442(19) Uani 1 1 d . . . . .
C129 C 0.2856(3) 0.5946(6) 0.6630(3) 0.047(2) Uani 1 1 d . . . . .
H129 H 0.265487 0.544758 0.655212 0.057 Uiso 1 1 calc R U . . .
C60 C 0.7069(2) 1.5157(5) 0.5510(3) 0.0324(15) Uani 1 1 d . . . . .
H60 H 0.695626 1.577686 0.548975 0.039 Uiso 1 1 calc R U . . .
C98 C 0.5917(2) 1.2691(5) 0.7312(3) 0.0342(15) Uani 1 1 d . . . . .
H98 H 0.593226 1.204968 0.738576 0.041 Uiso 1 1 calc R U . . .
C110 C 0.3932(2) 1.3007(5) 0.4687(3) 0.0333(15) Uani 1 1 d . . . . .
H110 H 0.393584 1.359059 0.453932 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6281(2) 1.4646(5) 0.5770(3) 0.0334(15) Uani 1 1 d . . . . .
H62A H 0.626777 1.520455 0.595406 0.050 Uiso 1 1 calc R U . . .
H62B H 0.614979 1.411733 0.593119 0.050 Uiso 1 1 calc R U . . .
H62C H 0.610081 1.474948 0.550007 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6998(2) 1.1046(5) 0.4057(3) 0.0318(15) Uani 1 1 d . . . . .
H32 H 0.704973 1.167793 0.397929 0.038 Uiso 1 1 calc R U . . .
C58 C 0.7676(2) 1.4052(5) 0.5418(2) 0.0272(14) Uani 1 1 d . . . . .
H58 H 0.798655 1.389792 0.533969 0.033 Uiso 1 1 calc R U . . .
C84 C 0.6276(2) 1.0661(4) 0.6879(2) 0.0243(13) Uani 1 1 d . . . . .
C59 C 0.7526(2) 1.4952(5) 0.5400(3) 0.0345(16) Uani 1 1 d . . . . .
H59 H 0.773239 1.543382 0.531273 0.041 Uiso 1 1 calc R U . . .
C122 C 0.3233(3) 1.3954(5) 0.3971(3) 0.0422(19) Uani 1 1 d . . . . .
H122 H 0.308854 1.376863 0.423763 0.051 Uiso 1 1 calc R U . . .
C92 C 0.7282(3) 1.3174(6) 0.7381(3) 0.0432(18) Uani 1 1 d . . . . .
H92 H 0.701078 1.331694 0.754570 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7119(2) 1.0739(5) 0.4474(3) 0.0339(16) Uani 1 1 d . . . . .
H33 H 0.724723 1.116910 0.467781 0.041 Uiso 1 1 calc R U . . .
C89 C 0.5863(3) 0.8155(5) 0.6898(3) 0.0355(16) Uani 1 1 d . . . . .
H89A H 0.587459 0.799712 0.721199 0.053 Uiso 1 1 calc R U . . .
H89B H 0.615534 0.797263 0.675738 0.053 Uiso 1 1 calc R U . . .
H89C H 0.560385 0.782349 0.675922 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5728(2) 0.9602(5) 0.2567(3) 0.0362(17) Uani 1 1 d . . . . .
H27 H 0.555687 0.973889 0.230744 0.043 Uiso 1 1 calc R U . . .
C112 C 0.4118(2) 1.2104(6) 0.5336(3) 0.0398(18) Uani 1 1 d . . . . .
H112 H 0.423683 1.206905 0.562687 0.048 Uiso 1 1 calc R U . . .
C63 C 0.6879(2) 1.0197(4) 0.5843(3) 0.0331(16) Uani 1 1 d . . . . .
H63A H 0.677219 1.039193 0.613480 0.050 Uiso 1 1 calc R U . . .
H63B H 0.700005 0.956015 0.585886 0.050 Uiso 1 1 calc R U . . .
H63C H 0.661829 1.021835 0.563534 0.050 Uiso 1 1 calc R U . . .
C103 C 0.3937(2) 1.1605(5) 0.3688(2) 0.0338(15) Uani 1 1 d . . . . .
C19 C 0.6117(5) 0.6645(7) 0.3120(4) 0.0687(12) Uani 1 1 d . . . . .
C111 C 0.4110(2) 1.2955(6) 0.5106(3) 0.0363(17) Uani 1 1 d . . . . .
H111 H 0.422857 1.349976 0.524264 0.044 Uiso 1 1 calc R U . . .
C109 C 0.3745(2) 1.2232(5) 0.4467(2) 0.0298(14) Uani 1 1 d . . . . .
C130 C 0.2811(2) 0.6372(6) 0.7028(3) 0.046(2) Uani 1 1 d . . . . .
H130 H 0.258100 0.616887 0.723095 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4533(2) 0.8989(5) 0.4668(3) 0.0365(16) Uani 1 1 d . . . . .
H8 H 0.423508 0.922508 0.474361 0.044 Uiso 1 1 calc R U . . .
C90 C 0.5351(2) 0.9503(6) 0.7104(3) 0.0373(17) Uani 1 1 d . . . . .
H90A H 0.508102 0.916973 0.698632 0.056 Uiso 1 1 calc R U . . .
H90B H 0.530174 1.017509 0.707393 0.056 Uiso 1 1 calc R U . . .
H90C H 0.539107 0.934667 0.741562 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6572(2) 0.7586(4) 0.5743(3) 0.0320(16) Uani 1 1 d . . . . .
H44 H 0.631908 0.750919 0.594072 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4993(3) 0.5138(5) 0.4764(3) 0.0414(19) Uani 1 1 d . . . . .
H3 H 0.477561 0.467515 0.485017 0.050 Uiso 1 1 calc R U . . .
C102 C 0.6218(3) 1.4017(5) 0.6928(3) 0.0383(17) Uani 1 1 d . . . . .
H102 H 0.643732 1.428543 0.673163 0.046 Uiso 1 1 calc R U . . .
C99 C 0.5569(3) 1.3242(6) 0.7488(3) 0.0423(18) Uani 1 1 d . . . . .
H99 H 0.534477 1.297595 0.768104 0.051 Uiso 1 1 calc R U . . .
C147 C 0.4942(3) 0.6044(7) 0.6601(3) 0.050(2) Uani 1 1 d . . . . .
H147 H 0.500864 0.572810 0.686854 0.060 Uiso 1 1 calc R U . . .
C140 C 0.3563(2) 0.7861(6) 0.5249(3) 0.0394(17) Uani 1 1 d . . . . .
H140 H 0.353851 0.848459 0.534971 0.047 Uiso 1 1 calc R U . . .
C126 C 0.3718(3) 1.3612(7) 0.3369(3) 0.054(2) Uani 1 1 d . . . . .
H126 H 0.391170 1.320457 0.320522 0.065 Uiso 1 1 calc R U . . .
C128 C 0.3200(2) 0.6246(5) 0.6335(3) 0.0388(17) Uani 1 1 d . . . . .
H128 H 0.323554 0.591764 0.606578 0.047 Uiso 1 1 calc R U . . .
C137 C 0.4359(3) 0.9966(5) 0.6245(3) 0.045(2) Uani 1 1 d . . . . .
H137 H 0.465383 1.025989 0.626874 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5079(4) 0.6280(7) 0.3498(3) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.530314 0.579866 0.346567 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4626(2) 0.8054(5) 0.4703(3) 0.0296(14) Uani 1 1 d . . . . .
H7 H 0.439266 0.763284 0.480105 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7923(3) 0.6352(6) 0.3714(3) 0.0450(19) Uani 1 1 d . . . . .
H49 H 0.815683 0.601011 0.356344 0.054 Uiso 1 1 calc R U . . .
C93 C 0.7717(3) 1.3370(6) 0.7556(3) 0.056(2) Uani 1 1 d . . . . .
H93 H 0.774357 1.361266 0.784583 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5067(2) 0.7737(5) 0.4593(2) 0.0255(13) Uani 1 1 d . . . . .
C65 C 0.6124(2) 1.2378(4) 0.4901(2) 0.0284(14) Uani 1 1 d . . . . .
H65 H 0.642985 1.238769 0.501841 0.034 Uiso 1 1 calc R U . . .
C51 C 0.7481(2) 0.7753(5) 0.3812(3) 0.0324(15) Uani 1 1 d . . . . .
H51 H 0.741558 0.837289 0.372274 0.039 Uiso 1 1 calc R U . . .
C104 C 0.3845(3) 1.0720(6) 0.3517(3) 0.0482(19) Uani 1 1 d . . . . .
H104 H 0.353613 1.048657 0.352980 0.058 Uiso 1 1 calc R U . . .
C73 C 0.4584(2) 1.3611(5) 0.6355(3) 0.0428(18) Uani 1 1 d . . . . .
H73 H 0.432223 1.392998 0.647087 0.051 Uiso 1 1 calc R U . . .
C106 C 0.4646(3) 1.0481(9) 0.3317(3) 0.065(3) Uani 1 1 d . . . . .
H106 H 0.488342 1.010017 0.319454 0.078 Uiso 1 1 calc R U . . .
C18 C 0.4883(3) 0.7896(7) 0.3516(3) 0.0453(19) Uani 1 1 d . . . . .
H18 H 0.496923 0.853233 0.349537 0.054 Uiso 1 1 calc R U . . .
C134 C 0.3519(2) 0.9091(5) 0.6165(3) 0.0407(18) Uani 1 1 d . . . . .
H134 H 0.322331 0.880385 0.613056 0.049 Uiso 1 1 calc R U . . .
C150 C 0.4736(2) 0.6954(5) 0.5827(3) 0.0368(17) Uani 1 1 d . . . . .
H150 H 0.467093 0.726062 0.555731 0.044 Uiso 1 1 calc R U . . .
C133 C 0.3914(2) 0.8531(5) 0.6135(3) 0.0342(15) Uani 1 1 d . . . . .
C136 C 0.3959(3) 1.0485(5) 0.6281(3) 0.0400(17) Uani 1 1 d . . . . .
H136 H 0.397368 1.113639 0.633300 0.048 Uiso 1 1 calc R U . . .
C138 C 0.4333(2) 0.9008(5) 0.6174(3) 0.0361(16) Uani 1 1 d . . . . .
H138 H 0.461463 0.866599 0.615202 0.043 Uiso 1 1 calc R U . . .
C144 C 0.3747(2) 0.6279(6) 0.5367(3) 0.0419(19) Uani 1 1 d . . . . .
H144 H 0.385910 0.579009 0.554923 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7113(3) 1.0799(6) 0.3006(3) 0.0403(18) Uani 1 1 d . . . . .
H37A H 0.726677 1.019065 0.300259 0.060 Uiso 1 1 calc R U . . .
H37B H 0.732418 1.126502 0.313008 0.060 Uiso 1 1 calc R U . . .
H37C H 0.702931 1.097661 0.270474 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4830(2) 1.3992(5) 0.6011(3) 0.0382(17) Uani 1 1 d . . . . .
H72 H 0.474201 1.457776 0.589257 0.046 Uiso 1 1 calc R U . . .
C105 C 0.4186(4) 1.0176(7) 0.3329(4) 0.063(3) Uani 1 1 d . . . . .
H105 H 0.410743 0.958767 0.320702 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7825(3) 0.7262(6) 0.3597(3) 0.0428(19) Uani 1 1 d . . . . .
H50 H 0.799584 0.755079 0.336689 0.051 Uiso 1 1 calc R U . . .
C132 C 0.3435(3) 0.7403(5) 0.6828(3) 0.0415(18) Uani 1 1 d . . . . .
H132 H 0.363193 0.790646 0.690725 0.050 Uiso 1 1 calc R U . . .
C96 C 0.7634(2) 1.2606(6) 0.6724(3) 0.0418(19) Uani 1 1 d . . . . .
H96 H 0.760822 1.233545 0.644023 0.050 Uiso 1 1 calc R U . . .
C108 C 0.4407(3) 1.1882(7) 0.3670(3) 0.0468(19) Uani 1 1 d . . . . .
H108 H 0.448968 1.246884 0.379083 0.056 Uiso 1 1 calc R U . . .
C141 C 0.3445(2) 0.7667(8) 0.4818(3) 0.052(2) Uani 1 1 d . . . . .
H141 H 0.334587 0.815668 0.463040 0.063 Uiso 1 1 calc R U . . .
C107 C 0.4749(3) 1.1347(8) 0.3486(3) 0.057(2) Uani 1 1 d . . . . .
H107 H 0.505921 1.157293 0.347529 0.068 Uiso 1 1 calc R U . . .
C135 C 0.3532(3) 1.0036(5) 0.6241(3) 0.0432(19) Uani 1 1 d . . . . .
H135 H 0.325125 1.037982 0.626578 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6243(3) 0.5353(5) 0.4403(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.645526 0.561821 0.462222 0.075 Uiso 1 1 calc R U . . .
H12B H 0.631216 0.561631 0.411324 0.075 Uiso 1 1 calc R U . . .
H12C H 0.628209 0.467617 0.439411 0.075 Uiso 1 1 calc R U . . .
C131 C 0.3100(3) 0.7099(6) 0.7132(3) 0.047(2) Uani 1 1 d . . . . .
H131 H 0.307379 0.739678 0.741049 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6560(5) 0.6346(7) 0.3221(4) 0.0687(12) Uani 1 1 d . . . . .
H20 H 0.669616 0.652990 0.349259 0.082 Uiso 1 1 calc R U . . .
C94 C 0.8113(3) 1.3212(6) 0.7308(3) 0.054(2) Uani 1 1 d . . . . .
H94 H 0.840954 1.336399 0.742456 0.065 Uiso 1 1 calc R U . . .
C123 C 0.3142(3) 1.4839(6) 0.3821(4) 0.059(3) Uani 1 1 d . . . . .
H123 H 0.294493 1.524566 0.398194 0.071 Uiso 1 1 calc R U . . .
C152 C 0.8086(3) 1.1636(8) 0.2294(4) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.840693 1.180247 0.236894 0.094 Uiso 1 1 calc R U . . .
H15B H 0.795402 1.125119 0.252924 0.094 Uiso 1 1 calc R U . . .
H15C H 0.790045 1.220381 0.226121 0.094 Uiso 1 1 calc R U . . .
C95 C 0.8078(3) 1.2833(8) 0.6892(4) 0.063(3) Uani 1 1 d . . . . .
H95 H 0.834890 1.272751 0.671988 0.075 Uiso 1 1 calc R U . . .
C125 C 0.3630(4) 1.4534(8) 0.3212(4) 0.073(4) Uani 1 1 d . . . . .
H125 H 0.377508 1.473789 0.294844 0.087 Uiso 1 1 calc R U . . .
C142 C 0.3470(3) 0.6761(9) 0.4657(3) 0.059(3) Uani 1 1 d . . . . .
H142 H 0.338531 0.662578 0.436108 0.071 Uiso 1 1 calc R U . . .
C124 C 0.3342(4) 1.5123(7) 0.3432(4) 0.066(3) Uani 1 1 d . . . . .
H124 H 0.328047 1.572630 0.331804 0.079 Uiso 1 1 calc R U . . .
B2 B 0.3876(2) 0.7397(5) 0.6059(3) 0.0308(17) Uani 1 1 d . . . . .
C143 C 0.3620(3) 0.6064(7) 0.4936(4) 0.055(2) Uani 1 1 d . . . . .
H143 H 0.363658 0.543990 0.483453 0.066 Uiso 1 1 calc R U . . .
B1 B 0.3554(3) 1.2240(5) 0.3957(3) 0.0304(16) Uani 1 1 d . . . . .
C17 C 0.4421(3) 0.7646(10) 0.3601(4) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.419634 0.812518 0.363669 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5909(5) 0.6380(7) 0.2722(4) 0.0687(12) Uani 1 1 d . . . . .
H24 H 0.560815 0.660068 0.264669 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4610(5) 0.6058(10) 0.3582(3) 0.079(4) Uani 1 1 d . . . . .
H15 H 0.451697 0.542549 0.360443 0.095 Uiso 1 1 calc R U . . .
C153 C 0.7643(3) 1.0587(8) 0.1764(4) 0.066(3) Uani 1 1 d . . . . .
H15D H 0.739221 1.103308 0.170614 0.099 Uiso 1 1 calc R U . . .
H15E H 0.755607 1.018993 0.201328 0.099 Uiso 1 1 calc R U . . .
H15F H 0.769352 1.020122 0.150293 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4284(4) 0.6760(12) 0.3633(4) 0.083(4) Uani 1 1 d . . . . .
H16 H 0.396708 0.661338 0.368969 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6811(5) 0.5786(7) 0.2938(4) 0.0687(12) Uani 1 1 d . . . . .
H21 H 0.711359 0.557586 0.301640 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6621(5) 0.5540(7) 0.2548(4) 0.0687(12) Uani 1 1 d . . . . .
H22 H 0.680120 0.519742 0.234200 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6149(5) 0.5790(7) 0.2438(4) 0.0687(12) Uani 1 1 d . . . . .
H23 H 0.600580 0.555671 0.217910 0.082 Uiso 1 1 calc R U . . .
C154 C 0.5412(9) 0.367(2) 0.3005(11) 0.110(5) Uiso 0.4 1 d D . P . .
C155 C 0.5312(14) 0.290(3) 0.2698(12) 0.110(5) Uiso 0.4 1 d D . P . .
H15G H 0.525281 0.233083 0.285413 0.166 Uiso 0.4 1 d R U P . .
H15H H 0.503991 0.307413 0.253483 0.166 Uiso 0.4 1 d R U P . .
H15I H 0.556741 0.280973 0.249893 0.166 Uiso 0.4 1 d R U P . .
O4 O 0.5099(9) 0.3816(19) 0.3253(9) 0.110(5) Uiso 0.4 1 d D . P . .
C156 C 0.5851(10) 0.383(3) 0.3243(14) 0.110(5) Uiso 0.4 1 d D . P . .
H15J H 0.598346 0.329005 0.337680 0.166 Uiso 0.4 1 d R U P . .
H15K H 0.603006 0.400165 0.298820 0.166 Uiso 0.4 1 d R U P . .
H15L H 0.585566 0.433915 0.345030 0.166 Uiso 0.4 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2551(16) . ?
Cu1 P1 2.309(2) . ?
Cu1 N1 2.094(5) . ?
Cu1 N2 2.129(5) . ?
Cu2 P3 2.2868(16) . ?
Cu2 P4 2.306(2) . ?
Cu2 N4 2.123(5) . ?
Cu2 N3 2.102(5) . ?
P2 C40 1.825(7) . ?
P2 C35 1.838(6) . ?
P2 C46 1.839(7) . ?
P3 C76 1.843(6) . ?
P3 C64 1.824(7) . ?
P3 C70 1.846(6) . ?
P4 C97 1.835(7) . ?
P4 C91 1.824(6) . ?
P4 C85 1.831(7) . ?
P1 C25 1.843(7) . ?
P1 C13 1.831(7) . ?
P1 C19 1.826(9) . ?
O2 C77 1.397(8) . ?
O2 C84 1.387(8) . ?
O1 C39 1.376(8) . ?
O1 C36 1.378(8) . ?
N4 C61 1.338(9) . ?
N4 C57 1.359(8) . ?
N1 C5 1.341(8) . ?
N1 C1 1.357(9) . ?
O3 C151 1.197(11) . ?
N2 C10 1.360(9) . ?
N2 C6 1.343(9) . ?
N3 C56 1.350(8) . ?
N3 C52 1.352(9) . ?
C78 C77 1.397(9) . ?
C78 C79 1.391(10) . ?
C78 C82 1.514(10) . ?
C88 H88 0.9500 . ?
C88 C83 1.400(10) . ?
C88 C87 1.376(10) . ?
C76 C77 1.368(10) . ?
C76 C81 1.402(9) . ?
C56 C55 1.389(9) . ?
C56 C57 1.477(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(11) . ?
C68 C67 1.403(11) . ?
C39 C29 1.407(10) . ?
C39 C25 1.388(9) . ?
C5 C4 1.394(10) . ?
C5 C6 1.500(9) . ?
C97 C98 1.396(10) . ?
C97 C102 1.392(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.388(10) . ?
C86 C85 1.412(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.399(10) . ?
C61 C60 1.396(10) . ?
C61 C62 1.497(9) . ?
C57 C58 1.407(9) . ?
C30 C29 1.545(10) . ?
C30 C38 1.532(10) . ?
C30 C31 1.511(11) . ?
C30 C37 1.558(9) . ?
C69 H69 0.9500 . ?
C69 C64 1.397(9) . ?
C40 C41 1.411(9) . ?
C40 C45 1.402(9) . ?
C10 C11 1.483(9) . ?
C10 C9 1.389(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(11) . ?
C66 C65 1.388(11) . ?
C1 C2 1.385(10) . ?
C1 C12 1.497(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(10) . ?
C34 C33 1.393(10) . ?
C29 C28 1.404(11) . ?
C54 H54 0.9500 . ?
C54 C53 1.357(10) . ?
C25 C26 1.383(10) . ?
C83 C82 1.525(9) . ?
C83 C84 1.392(9) . ?
C116 H116 0.9500 . ?
C116 C115 1.403(10) . ?
C116 C117 1.402(9) . ?
C67 H67 0.9500 . ?
C91 C92 1.390(11) . ?
C91 C96 1.374(11) . ?
C35 C36 1.388(10) . ?
C46 C47 1.421(10) . ?
C46 C51 1.391(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(11) . ?
C42 C41 1.378(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(10) . ?
C139 C140 1.413(12) . ?
C139 C144 1.398(11) . ?
C139 B2 1.654(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(11) . ?
C100 H100 0.9500 . ?
C100 C101 1.385(12) . ?
C100 C99 1.397(12) . ?
C79 H79 0.9500 . ?
C79 C80 1.368(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C41 H41 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(11) . ?
C36 C31 1.394(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(11) . ?
C145 C146 1.382(12) . ?
C145 C150 1.405(11) . ?
C145 B2 1.650(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(12) . ?
C64 C65 1.388(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.400(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C70 1.401(10) . ?
C71 C72 1.395(10) . ?
C146 H146 0.9500 . ?
C146 C147 1.406(11) . ?
C121 C122 1.386(12) . ?
C121 C126 1.397(13) . ?
C121 B1 1.651(11) . ?
C87 H87 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.381(11) . ?
C82 C89 1.548(10) . ?
C82 C90 1.544(9) . ?
C114 H114 0.9500 . ?
C114 C113 1.388(11) . ?
C114 C109 1.403(11) . ?
C81 H81 0.9500 . ?
C81 C80 1.399(10) . ?
C75 H75 0.9500 . ?
C75 C70 1.384(11) . ?
C75 C74 1.403(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.365(11) . ?
C119 H119 0.9500 . ?
C119 C120 1.389(10) . ?
C119 C118 1.397(12) . ?
C127 C128 1.385(10) . ?
C127 C132 1.391(12) . ?
C127 B2 1.658(11) . ?
C148 H148 0.9500 . ?
C148 C149 1.369(13) . ?
C148 C147 1.395(13) . ?
C120 H120 0.9500 . ?
C120 C115 1.407(11) . ?
C13 C14 1.388(12) . ?
C13 C18 1.382(13) . ?
C149 H149 0.9500 . ?
C149 C150 1.404(10) . ?
C85 C84 1.377(9) . ?
C80 H80 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.359(12) . ?
C53 H53 0.9500 . ?
C53 C52 1.388(9) . ?
C31 C32 1.398(11) . ?
C74 H74 0.9500 . ?
C74 C73 1.379(13) . ?
C115 B1 1.638(10) . ?
C117 H117 0.9500 . ?
C117 C118 1.347(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(11) . ?
C52 C63 1.483(9) . ?
C118 H118 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.380(12) . ?
C151 C152 1.491(15) . ?
C151 C153 1.500(14) . ?
C129 H129 0.9500 . ?
C129 C130 1.362(14) . ?
C129 C128 1.402(12) . ?
C60 H60 0.9500 . ?
C60 C59 1.388(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.384(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.375(11) . ?
C110 C109 1.406(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(10) . ?
C59 H59 0.9500 . ?
C122 H122 0.9500 . ?
C122 C123 1.376(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(12) . ?
C33 H33 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C27 H27 0.9500 . ?
C112 H112 0.9500 . ?
C112 C111 1.409(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C103 C104 1.400(12) . ?
C103 C108 1.410(11) . ?
C103 B1 1.647(10) . ?
C19 C20 1.379(18) . ?
C19 C24 1.401(18) . ?
C111 H111 0.9500 . ?
C109 B1 1.645(11) . ?
C130 H130 0.9500 . ?
C130 C131 1.373(13) . ?
C8 H8 0.9500 . ?
C8 C7 1.375(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C44 H44 0.9500 . ?
C3 H3 0.9500 . ?
C102 H102 0.9500 . ?
C99 H99 0.9500 . ?
C147 H147 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.380(13) . ?
C126 H126 0.9500 . ?
C126 C125 1.430(15) . ?
C128 H128 0.9500 . ?
C137 H137 0.9500 . ?
C137 C136 1.376(11) . ?
C137 C138 1.394(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.389(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(15) . ?
C65 H65 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.380(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.379(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.374(13) . ?
C106 H106 0.9500 . ?
C106 C105 1.393(16) . ?
C106 C107 1.379(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(12) . ?
C134 H134 0.9500 . ?
C134 C133 1.395(10) . ?
C134 C135 1.379(11) . ?
C150 H150 0.9500 . ?
C133 C138 1.392(10) . ?
C133 B2 1.649(10) . ?
C136 H136 0.9500 . ?
C136 C135 1.392(11) . ?
C138 H138 0.9500 . ?
C144 H144 0.9500 . ?
C144 C143 1.395(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C72 H72 0.9500 . ?
C105 H105 0.9500 . ?
C50 H50 0.9500 . ?
C132 H132 0.9500 . ?
C132 C131 1.403(12) . ?
C96 H96 0.9500 . ?
C96 C95 1.411(11) . ?
C108 H108 0.9500 . ?
C108 C107 1.369(13) . ?
C141 H141 0.9500 . ?
C141 C142 1.394(15) . ?
C107 H107 0.9500 . ?
C135 H135 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C131 H131 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(14) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(15) . ?
C123 H123 0.9500 . ?
C123 C124 1.376(18) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C95 H95 0.9500 . ?
C125 H125 0.9500 . ?
C125 C124 1.358(18) . ?
C142 H142 0.9500 . ?
C142 C143 1.382(16) . ?
C124 H124 0.9500 . ?
C143 H143 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.393(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(2) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.353(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.441(18) . ?
C23 H23 0.9500 . ?
C154 C155 1.476(7) . ?
C154 O4 1.19(2) . ?
C154 C156 1.475(7) . ?
C155 H15G 0.9598 . ?
C155 H15H 0.9601 . ?
C155 H15I 0.9599 . ?
C156 H15J 0.9600 . ?
C156 H15K 0.9600 . ?
C156 H15L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 118.00(7) . . ?
N1 Cu1 P2 124.05(16) . . ?
N1 Cu1 P1 103.83(16) . . ?
N1 Cu1 N2 79.3(2) . . ?
N2 Cu1 P2 123.14(15) . . ?
N2 Cu1 P1 100.66(16) . . ?
P3 Cu2 P4 113.47(7) . . ?
N4 Cu2 P3 118.06(15) . . ?
N4 Cu2 P4 113.25(16) . . ?
N3 Cu2 P3 120.11(15) . . ?
N3 Cu2 P4 108.54(16) . . ?
N3 Cu2 N4 78.9(2) . . ?
C40 P2 Cu1 114.5(2) . . ?
C40 P2 C35 105.1(3) . . ?
C40 P2 C46 102.9(3) . . ?
C35 P2 Cu1 111.92(19) . . ?
C35 P2 C46 101.6(3) . . ?
C46 P2 Cu1 119.1(2) . . ?
C76 P3 Cu2 112.98(18) . . ?
C76 P3 C70 102.3(3) . . ?
C64 P3 Cu2 114.0(2) . . ?
C64 P3 C76 103.5(3) . . ?
C64 P3 C70 101.7(3) . . ?
C70 P3 Cu2 120.2(2) . . ?
C97 P4 Cu2 111.8(2) . . ?
C91 P4 Cu2 118.2(2) . . ?
C91 P4 C97 104.8(3) . . ?
C91 P4 C85 100.6(3) . . ?
C85 P4 Cu2 117.0(2) . . ?
C85 P4 C97 102.5(3) . . ?
C25 P1 Cu1 116.8(2) . . ?
C13 P1 Cu1 104.8(2) . . ?
C13 P1 C25 105.7(3) . . ?
C19 P1 Cu1 122.7(4) . . ?
C19 P1 C25 99.7(4) . . ?
C19 P1 C13 105.7(5) . . ?
C84 O2 C77 116.0(5) . . ?
C39 O1 C36 118.5(5) . . ?
C61 N4 Cu2 128.6(4) . . ?
C61 N4 C57 118.7(5) . . ?
C57 N4 Cu2 112.2(4) . . ?
C5 N1 Cu1 113.6(4) . . ?
C5 N1 C1 118.7(5) . . ?
C1 N1 Cu1 127.0(4) . . ?
C10 N2 Cu1 127.6(4) . . ?
C6 N2 Cu1 112.8(4) . . ?
C6 N2 C10 118.8(5) . . ?
C56 N3 Cu2 113.3(4) . . ?
C56 N3 C52 120.0(5) . . ?
C52 N3 Cu2 126.0(4) . . ?
C77 C78 C82 118.0(6) . . ?
C79 C78 C77 115.5(6) . . ?
C79 C78 C82 126.3(6) . . ?
C83 C88 H88 119.1 . . ?
C87 C88 H88 119.1 . . ?
C87 C88 C83 121.8(6) . . ?
C77 C76 P3 118.2(5) . . ?
C77 C76 C81 117.7(6) . . ?
C81 C76 P3 124.0(5) . . ?
N3 C56 C55 121.3(6) . . ?
N3 C56 C57 116.5(5) . . ?
C55 C56 C57 122.1(6) . . ?
C69 C68 H68 120.4 . . ?
C69 C68 C67 119.1(7) . . ?
C67 C68 H68 120.4 . . ?
O2 C77 C78 119.1(6) . . ?
C76 C77 O2 116.1(5) . . ?
C76 C77 C78 124.8(6) . . ?
O1 C39 C29 119.7(6) . . ?
O1 C39 C25 117.3(6) . . ?
C25 C39 C29 123.0(6) . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 116.7(6) . . ?
C4 C5 C6 121.3(6) . . ?
C98 C97 P4 123.2(5) . . ?
C102 C97 P4 118.2(6) . . ?
C102 C97 C98 118.5(7) . . ?
C87 C86 H86 120.2 . . ?
C87 C86 C85 119.6(6) . . ?
C85 C86 H86 120.2 . . ?
C56 C55 H55 120.7 . . ?
C56 C55 C54 118.6(6) . . ?
C54 C55 H55 120.7 . . ?
N4 C61 C60 121.8(6) . . ?
N4 C61 C62 118.0(6) . . ?
C60 C61 C62 120.2(6) . . ?
N4 C57 C56 116.5(5) . . ?
N4 C57 C58 121.6(6) . . ?
C58 C57 C56 121.9(5) . . ?
C29 C30 C37 109.7(6) . . ?
C38 C30 C29 108.5(6) . . ?
C38 C30 C37 108.7(6) . . ?
C31 C30 C29 110.1(5) . . ?
C31 C30 C38 111.4(6) . . ?
C31 C30 C37 108.4(6) . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C64 121.3(6) . . ?
C64 C69 H69 119.3 . . ?
C41 C40 P2 122.2(5) . . ?
C45 C40 P2 118.6(5) . . ?
C45 C40 C41 119.1(6) . . ?
N2 C10 C11 118.2(5) . . ?
N2 C10 C9 120.7(6) . . ?
C9 C10 C11 121.1(6) . . ?
C67 C66 H66 120.1 . . ?
C67 C66 C65 119.8(7) . . ?
C65 C66 H66 120.1 . . ?
N1 C1 C2 121.9(6) . . ?
N1 C1 C12 116.9(6) . . ?
C2 C1 C12 121.2(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(7) . . ?
C39 C29 C30 120.5(6) . . ?
C28 C29 C39 116.0(6) . . ?
C28 C29 C30 123.5(6) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 C55 119.1(6) . . ?
C53 C54 H54 120.4 . . ?
C39 C25 P1 116.9(5) . . ?
C26 C25 P1 124.6(5) . . ?
C26 C25 C39 118.5(6) . . ?
C88 C83 C82 126.6(6) . . ?
C84 C83 C88 115.3(6) . . ?
C84 C83 C82 118.0(6) . . ?
C115 C116 H116 119.0 . . ?
C117 C116 H116 119.0 . . ?
C117 C116 C115 122.0(7) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.3(7) . . ?
C66 C67 H67 119.9 . . ?
C92 C91 P4 123.3(6) . . ?
C96 C91 P4 117.6(5) . . ?
C96 C91 C92 119.0(7) . . ?
C34 C35 P2 124.7(5) . . ?
C36 C35 P2 117.0(5) . . ?
C36 C35 C34 118.2(6) . . ?
C47 C46 P2 119.6(5) . . ?
C51 C46 P2 123.1(5) . . ?
C51 C46 C47 117.1(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(6) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(7) . . ?
C44 C43 H43 119.7 . . ?
C140 C139 B2 123.6(7) . . ?
C144 C139 C140 114.4(8) . . ?
C144 C139 B2 122.0(7) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(7) . . ?
C48 C47 H47 119.5 . . ?
C101 C100 H100 120.6 . . ?
C101 C100 C99 118.7(7) . . ?
C99 C100 H100 120.6 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.2(6) . . ?
C80 C79 H79 118.9 . . ?
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 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(6) . . ?
C42 C41 H41 120.1 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
O1 C36 C35 114.9(6) . . ?
O1 C36 C31 120.8(6) . . ?
C35 C36 C31 124.3(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C146 C145 C150 115.9(6) . . ?
C146 C145 B2 124.0(6) . . ?
C150 C145 B2 120.1(7) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C69 C64 P3 121.9(5) . . ?
C65 C64 P3 119.4(5) . . ?
C65 C64 C69 118.7(6) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(7) . . ?
C49 C48 H48 119.7 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C72 C71 C70 121.1(7) . . ?
C145 C146 H146 118.7 . . ?
C145 C146 C147 122.6(8) . . ?
C147 C146 H146 118.7 . . ?
C122 C121 C126 115.2(8) . . ?
C122 C121 B1 119.7(7) . . ?
C126 C121 B1 124.7(8) . . ?
C88 C87 C86 120.9(7) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C78 C82 C83 108.4(5) . . ?
C78 C82 C89 112.4(6) . . ?
C78 C82 C90 107.8(6) . . ?
C83 C82 C89 111.1(6) . . ?
C83 C82 C90 108.4(6) . . ?
C90 C82 C89 108.6(6) . . ?
C113 C114 H114 118.0 . . ?
C113 C114 C109 124.0(7) . . ?
C109 C114 H114 118.0 . . ?
C76 C81 H81 120.3 . . ?
C80 C81 C76 119.4(7) . . ?
C80 C81 H81 120.3 . . ?
C70 C75 H75 120.0 . . ?
C70 C75 C74 119.9(7) . . ?
C74 C75 H75 120.0 . . ?
C71 C70 P3 119.2(6) . . ?
C75 C70 P3 122.2(5) . . ?
C75 C70 C71 118.6(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(7) . . ?
C27 C28 H28 119.4 . . ?
C120 C119 H119 120.1 . . ?
C120 C119 C118 119.7(7) . . ?
C118 C119 H119 120.1 . . ?
C128 C127 C132 114.9(7) . . ?
C128 C127 B2 123.9(7) . . ?
C132 C127 B2 121.2(6) . . ?
C149 C148 H148 120.3 . . ?
C149 C148 C147 119.5(7) . . ?
C147 C148 H148 120.3 . . ?
C119 C120 H120 118.8 . . ?
C119 C120 C115 122.5(7) . . ?
C115 C120 H120 118.8 . . ?
C14 C13 P1 118.3(7) . . ?
C18 C13 P1 120.7(6) . . ?
C18 C13 C14 119.2(8) . . ?
C148 C149 H149 120.1 . . ?
C148 C149 C150 119.9(7) . . ?
C150 C149 H149 120.1 . . ?
C86 C85 P4 124.9(5) . . ?
C84 C85 P4 118.2(5) . . ?
C84 C85 C86 117.0(6) . . ?
C79 C80 C81 120.4(6) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C100 C101 H101 119.4 . . ?
C102 C101 C100 121.2(7) . . ?
C102 C101 H101 119.4 . . ?
C54 C53 H53 119.6 . . ?
C54 C53 C52 120.8(6) . . ?
C52 C53 H53 119.6 . . ?
C36 C31 C30 121.3(6) . . ?
C36 C31 C32 116.1(7) . . ?
C32 C31 C30 122.5(6) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 C75 120.6(8) . . ?
C73 C74 H74 119.7 . . ?
C116 C115 C120 115.4(6) . . ?
C116 C115 B1 124.0(7) . . ?
C120 C115 B1 120.5(6) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 C116 120.8(7) . . ?
C118 C117 H117 119.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4 120.5 . . ?
N3 C52 C53 120.2(6) . . ?
N3 C52 C63 117.9(5) . . ?
C53 C52 C63 121.9(6) . . ?
C119 C118 H118 120.2 . . ?
C117 C118 C119 119.6(6) . . ?
C117 C118 H118 120.2 . . ?
C114 C113 H113 120.2 . . ?
C112 C113 C114 119.5(7) . . ?
C112 C113 H113 120.2 . . ?
O3 C151 C152 121.6(8) . . ?
O3 C151 C153 121.7(9) . . ?
C152 C151 C153 116.8(8) . . ?
C130 C129 H129 120.1 . . ?
C130 C129 C128 119.8(7) . . ?
C128 C129 H129 120.1 . . ?
C61 C60 H60 120.4 . . ?
C59 C60 C61 119.3(6) . . ?
C59 C60 H60 120.4 . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.4(7) . . ?
C99 C98 H98 119.8 . . ?
C111 C110 H110 118.7 . . ?
C111 C110 C109 122.5(7) . . ?
C109 C110 H110 118.7 . . ?
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 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(6) . . ?
C59 C58 H58 120.5 . . ?
O2 C84 C83 119.4(5) . . ?
C85 C84 O2 115.3(6) . . ?
C85 C84 C83 125.3(6) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 C60 119.4(6) . . ?
C58 C59 H59 120.3 . . ?
C121 C122 H122 117.3 . . ?
C123 C122 C121 125.3(10) . . ?
C123 C122 H122 117.3 . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.7(8) . . ?
C93 C92 H92 119.6 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(7) . . ?
C32 C33 H33 119.1 . . ?
C82 C89 H89A 109.5 . . ?
C82 C89 H89B 109.5 . . ?
C82 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.4 . . ?
C113 C112 H112 120.8 . . ?
C113 C112 C111 118.3(7) . . ?
C111 C112 H112 120.8 . . ?
C52 C63 H63A 109.5 . . ?
C52 C63 H63B 109.5 . . ?
C52 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C104 C103 C108 115.0(7) . . ?
C104 C103 B1 124.2(7) . . ?
C108 C103 B1 120.3(7) . . ?
C20 C19 P1 118.7(9) . . ?
C20 C19 C24 120.2(9) . . ?
C24 C19 P1 120.8(9) . . ?
C110 C111 C112 120.9(7) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C114 C109 C110 114.7(7) . . ?
C114 C109 B1 120.4(6) . . ?
C110 C109 B1 124.7(6) . . ?
C129 C130 H130 120.3 . . ?
C129 C130 C131 119.3(7) . . ?
C131 C130 H130 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.5(6) . . ?
C7 C8 H8 120.3 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 H44 120.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C97 C102 H102 119.5 . . ?
C101 C102 C97 121.0(8) . . ?
C101 C102 H102 119.5 . . ?
C100 C99 H99 119.9 . . ?
C98 C99 C100 120.1(7) . . ?
C98 C99 H99 119.9 . . ?
C146 C147 H147 120.2 . . ?
C148 C147 C146 119.6(8) . . ?
C148 C147 H147 120.2 . . ?
C139 C140 H140 118.5 . . ?
C141 C140 C139 122.9(9) . . ?
C141 C140 H140 118.5 . . ?
C121 C126 H126 120.0 . . ?
C121 C126 C125 120.0(10) . . ?
C125 C126 H126 120.0 . . ?
C127 C128 C129 123.3(8) . . ?
C127 C128 H128 118.3 . . ?
C129 C128 H128 118.3 . . ?
C136 C137 H137 119.9 . . ?
C136 C137 C138 120.2(7) . . ?
C138 C137 H137 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(12) . . ?
C15 C14 H14 120.1 . . ?
C8 C7 H7 120.7 . . ?
C8 C7 C6 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(7) . . ?
C50 C49 H49 120.6 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.9(9) . . ?
C94 C93 H93 120.1 . . ?
N2 C6 C5 116.1(5) . . ?
N2 C6 C7 122.5(6) . . ?
C7 C6 C5 121.4(6) . . ?
C66 C65 C64 120.8(6) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C46 C51 H51 119.1 . . ?
C50 C51 C46 121.9(7) . . ?
C50 C51 H51 119.1 . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(9) . . ?
C105 C104 H104 118.8 . . ?
C74 C73 H73 119.9 . . ?
C72 C73 C74 120.2(6) . . ?
C72 C73 H73 119.9 . . ?
C105 C106 H106 120.7 . . ?
C107 C106 H106 120.7 . . ?
C107 C106 C105 118.5(8) . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.3(10) . . ?
C17 C18 H18 120.3 . . ?
C133 C134 H134 118.1 . . ?
C135 C134 H134 118.1 . . ?
C135 C134 C133 123.8(7) . . ?
C145 C150 H150 118.8 . . ?
C149 C150 C145 122.5(8) . . ?
C149 C150 H150 118.8 . . ?
C134 C133 B2 121.7(6) . . ?
C138 C133 C134 114.5(7) . . ?
C138 C133 B2 123.8(6) . . ?
C137 C136 H136 120.7 . . ?
C137 C136 C135 118.6(7) . . ?
C135 C136 H136 120.7 . . ?
C137 C138 H138 118.5 . . ?
C133 C138 C137 123.1(7) . . ?
C133 C138 H138 118.5 . . ?
C139 C144 H144 118.2 . . ?
C143 C144 C139 123.6(9) . . ?
C143 C144 H144 118.2 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.6(7) . . ?
C73 C72 H72 120.2 . . ?
C104 C105 C106 120.5(10) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C127 C132 H132 118.7 . . ?
C127 C132 C131 122.6(7) . . ?
C131 C132 H132 118.7 . . ?
C91 C96 H96 119.5 . . ?
C91 C96 C95 120.9(8) . . ?
C95 C96 H96 119.5 . . ?
C103 C108 H108 118.4 . . ?
C107 C108 C103 123.1(9) . . ?
C107 C108 H108 118.4 . . ?
C140 C141 H141 119.7 . . ?
C140 C141 C142 120.7(9) . . ?
C142 C141 H141 119.7 . . ?
C106 C107 H107 119.8 . . ?
C108 C107 C106 120.4(9) . . ?
C108 C107 H107 119.8 . . ?
C134 C135 C136 119.8(7) . . ?
C134 C135 H135 120.1 . . ?
C136 C135 H135 120.1 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C130 C131 C132 120.0(8) . . ?
C130 C131 H131 120.0 . . ?
C132 C131 H131 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(12) . . ?
C21 C20 H20 119.2 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.3(7) . . ?
C95 C94 H94 119.8 . . ?
C122 C123 H123 120.7 . . ?
C122 C123 C124 118.6(11) . . ?
C124 C123 H123 120.7 . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C96 C95 H95 120.5 . . ?
C94 C95 C96 119.1(9) . . ?
C94 C95 H95 120.5 . . ?
C126 C125 H125 119.3 . . ?
C124 C125 C126 121.4(10) . . ?
C124 C125 H125 119.3 . . ?
C141 C142 H142 120.8 . . ?
C143 C142 C141 118.4(9) . . ?
C143 C142 H142 120.8 . . ?
C123 C124 H124 120.3 . . ?
C125 C124 C123 119.5(9) . . ?
C125 C124 H124 120.3 . . ?
C139 B2 C127 111.3(5) . . ?
C145 B2 C139 108.1(6) . . ?
C145 B2 C127 109.6(6) . . ?
C133 B2 C139 110.0(6) . . ?
C133 B2 C145 110.5(5) . . ?
C133 B2 C127 107.2(6) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 119.9(9) . . ?
C142 C143 H143 120.0 . . ?
C115 B1 C121 103.9(5) . . ?
C115 B1 C103 112.9(6) . . ?
C115 B1 C109 112.9(6) . . ?
C103 B1 C121 112.4(6) . . ?
C109 B1 C121 111.2(6) . . ?
C109 B1 C103 103.8(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.5(12) . . ?
C16 C17 H17 118.8 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(11) . . ?
C23 C24 H24 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(12) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.4(11) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
O4 C154 C155 113(2) . . ?
O4 C154 C156 108(2) . . ?
C156 C154 C155 127(2) . . ?
C154 C155 H15G 111.1 . . ?
C154 C155 H15H 106.8 . . ?
C154 C155 H15I 110.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C154 C156 H15J 114.5 . . ?
C154 C156 H15K 95.9 . . ?
C154 C156 H15L 117.0 . . ?
H15J C156 H15K 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 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 P2 C40 C41 166.1(5) . . . . ?
Cu1 P2 C40 C45 -13.5(6) . . . . ?
Cu1 P2 C35 C34 129.0(5) . . . . ?
Cu1 P2 C35 C36 -46.7(5) . . . . ?
Cu1 P2 C46 C47 -75.1(6) . . . . ?
Cu1 P2 C46 C51 99.9(6) . . . . ?
Cu1 P1 C25 C39 32.2(5) . . . . ?
Cu1 P1 C25 C26 -148.4(5) . . . . ?
Cu1 P1 C13 C14 -84.8(7) . . . . ?
Cu1 P1 C13 C18 79.9(6) . . . . ?
Cu1 P1 C19 C20 -27.8(11) . . . . ?
Cu1 P1 C19 C24 158.4(8) . . . . ?
Cu1 N1 C5 C4 169.8(6) . . . . ?
Cu1 N1 C5 C6 -9.7(8) . . . . ?
Cu1 N1 C1 C2 -169.6(6) . . . . ?
Cu1 N1 C1 C12 10.7(10) . . . . ?
Cu1 N2 C10 C11 -12.0(10) . . . . ?
Cu1 N2 C10 C9 169.2(5) . . . . ?
Cu1 N2 C6 C5 8.1(7) . . . . ?
Cu1 N2 C6 C7 -171.4(6) . . . . ?
Cu2 P3 C76 C77 49.2(5) . . . . ?
Cu2 P3 C76 C81 -126.0(4) . . . . ?
Cu2 P3 C64 C69 -168.5(5) . . . . ?
Cu2 P3 C64 C65 11.3(6) . . . . ?
Cu2 P3 C70 C71 84.4(6) . . . . ?
Cu2 P3 C70 C75 -95.6(5) . . . . ?
Cu2 P4 C97 C98 116.2(6) . . . . ?
Cu2 P4 C97 C102 -59.5(6) . . . . ?
Cu2 P4 C91 C92 150.2(5) . . . . ?
Cu2 P4 C91 C96 -33.9(7) . . . . ?
Cu2 P4 C85 C86 136.3(5) . . . . ?
Cu2 P4 C85 C84 -42.7(6) . . . . ?
Cu2 N4 C61 C60 168.6(5) . . . . ?
Cu2 N4 C61 C62 -12.0(9) . . . . ?
Cu2 N4 C57 C56 12.4(7) . . . . ?
Cu2 N4 C57 C58 -168.3(5) . . . . ?
Cu2 N3 C56 C55 169.9(5) . . . . ?
Cu2 N3 C56 C57 -11.3(7) . . . . ?
Cu2 N3 C52 C53 -168.4(5) . . . . ?
Cu2 N3 C52 C63 10.8(9) . . . . ?
P2 C40 C41 C42 -179.1(5) . . . . ?
P2 C40 C45 C44 -179.7(5) . . . . ?
P2 C35 C36 O1 -2.9(7) . . . . ?
P2 C35 C36 C31 177.2(5) . . . . ?
P2 C46 C47 C48 174.8(6) . . . . ?
P2 C46 C51 C50 -175.3(6) . . . . ?
P3 C76 C77 O2 3.3(7) . . . . ?
P3 C76 C77 C78 -176.8(5) . . . . ?
P3 C76 C81 C80 175.1(5) . . . . ?
P3 C64 C65 C66 -178.7(5) . . . . ?
P4 C97 C98 C99 -174.7(6) . . . . ?
P4 C97 C102 C101 176.3(6) . . . . ?
P4 C91 C92 C93 172.9(7) . . . . ?
P4 C91 C96 C95 -175.5(7) . . . . ?
P4 C85 C84 O2 -5.6(8) . . . . ?
P4 C85 C84 C83 175.8(5) . . . . ?
P1 C25 C26 C27 -179.7(5) . . . . ?
P1 C13 C14 C15 165.7(7) . . . . ?
P1 C13 C18 C17 -165.2(7) . . . . ?
P1 C19 C20 C21 -173.6(9) . . . . ?
P1 C19 C24 C23 175.7(9) . . . . ?
O1 C39 C29 C30 -11.6(9) . . . . ?
O1 C39 C29 C28 169.9(6) . . . . ?
O1 C39 C25 P1 7.7(7) . . . . ?
O1 C39 C25 C26 -171.8(6) . . . . ?
O1 C36 C31 C30 -1.0(9) . . . . ?
O1 C36 C31 C32 180.0(5) . . . . ?
N4 C61 C60 C59 -0.2(11) . . . . ?
N4 C57 C58 C59 -2.9(11) . . . . ?
N1 C5 C4 C3 1.3(12) . . . . ?
N1 C5 C6 N2 0.9(9) . . . . ?
N1 C5 C6 C7 -179.6(7) . . . . ?
N1 C1 C2 C3 0.9(13) . . . . ?
N2 C10 C9 C8 0.5(11) . . . . ?
N3 C56 C55 C54 -0.3(11) . . . . ?
N3 C56 C57 N4 -0.9(9) . . . . ?
N3 C56 C57 C58 179.8(6) . . . . ?
C78 C79 C80 C81 0.0(10) . . . . ?
C88 C83 C82 C78 -149.4(7) . . . . ?
C88 C83 C82 C89 -25.4(10) . . . . ?
C88 C83 C82 C90 93.9(8) . . . . ?
C88 C83 C84 O2 -175.4(6) . . . . ?
C88 C83 C84 C85 3.2(10) . . . . ?
C76 P3 C64 C69 68.3(6) . . . . ?
C76 P3 C64 C65 -111.9(5) . . . . ?
C76 P3 C70 C71 -149.5(5) . . . . ?
C76 P3 C70 C75 30.5(6) . . . . ?
C76 C81 C80 C79 0.8(10) . . . . ?
C56 N3 C52 C53 1.1(10) . . . . ?
C56 N3 C52 C63 -179.7(6) . . . . ?
C56 C55 C54 C53 1.4(11) . . . . ?
C56 C57 C58 C59 176.3(7) . . . . ?
C68 C69 C64 P3 179.0(5) . . . . ?
C68 C69 C64 C65 -0.8(10) . . . . ?
C77 O2 C84 C83 -37.3(8) . . . . ?
C77 O2 C84 C85 144.1(6) . . . . ?
C77 C78 C79 C80 -1.2(9) . . . . ?
C77 C78 C82 C83 -37.8(7) . . . . ?
C77 C78 C82 C89 -161.0(6) . . . . ?
C77 C78 C82 C90 79.3(7) . . . . ?
C77 C76 C81 C80 -0.2(9) . . . . ?
C39 O1 C36 C35 154.0(5) . . . . ?
C39 O1 C36 C31 -26.2(8) . . . . ?
C39 C29 C28 C27 4.1(10) . . . . ?
C39 C25 C26 C27 -0.3(10) . . . . ?
C5 N1 C1 C2 0.1(11) . . . . ?
C5 N1 C1 C12 -179.7(7) . . . . ?
C5 C4 C3 C2 -0.3(14) . . . . ?
C97 P4 C91 C92 25.0(7) . . . . ?
C97 P4 C91 C96 -159.1(6) . . . . ?
C97 P4 C85 C86 -101.1(6) . . . . ?
C97 P4 C85 C84 80.0(6) . . . . ?
C97 C98 C99 C100 -0.6(12) . . . . ?
C86 C85 C84 O2 175.4(6) . . . . ?
C86 C85 C84 C83 -3.2(10) . . . . ?
C55 C56 C57 N4 177.9(6) . . . . ?
C55 C56 C57 C58 -1.3(10) . . . . ?
C55 C54 C53 C52 -1.3(12) . . . . ?
C61 N4 C57 C56 -174.3(6) . . . . ?
C61 N4 C57 C58 4.9(10) . . . . ?
C61 C60 C59 C58 2.2(12) . . . . ?
C57 N4 C61 C60 -3.4(10) . . . . ?
C57 N4 C61 C62 176.0(6) . . . . ?
C57 C56 C55 C54 -179.1(7) . . . . ?
C57 C58 C59 C60 -0.7(12) . . . . ?
C30 C29 C28 C27 -174.4(6) . . . . ?
C30 C31 C32 C33 -180.0(6) . . . . ?
C69 C68 C67 C66 0.3(10) . . . . ?
C69 C64 C65 C66 1.1(10) . . . . ?
C40 P2 C35 C34 4.1(6) . . . . ?
C40 P2 C35 C36 -171.6(5) . . . . ?
C40 P2 C46 C47 52.9(6) . . . . ?
C40 P2 C46 C51 -132.2(6) . . . . ?
C40 C45 C44 C43 -1.0(10) . . . . ?
C10 N2 C6 C5 178.3(6) . . . . ?
C10 N2 C6 C7 -1.2(10) . . . . ?
C10 C9 C8 C7 -1.1(12) . . . . ?
C1 N1 C5 C4 -1.2(10) . . . . ?
C1 N1 C5 C6 179.3(6) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C34 C35 C36 O1 -178.9(5) . . . . ?
C34 C35 C36 C31 1.2(9) . . . . ?
C29 C39 C25 P1 -174.3(5) . . . . ?
C29 C39 C25 C26 6.3(9) . . . . ?
C29 C30 C31 C36 19.2(8) . . . . ?
C29 C30 C31 C32 -161.8(6) . . . . ?
C29 C28 C27 C26 1.5(11) . . . . ?
C54 C53 C52 N3 0.0(11) . . . . ?
C54 C53 C52 C63 -179.1(7) . . . . ?
C25 P1 C13 C14 151.2(7) . . . . ?
C25 P1 C13 C18 -44.1(7) . . . . ?
C25 P1 C19 C20 103.1(9) . . . . ?
C25 P1 C19 C24 -70.7(10) . . . . ?
C25 C39 C29 C30 170.4(6) . . . . ?
C25 C39 C29 C28 -8.1(9) . . . . ?
C25 C26 C27 C28 -3.5(11) . . . . ?
C83 C88 C87 C86 -0.8(11) . . . . ?
C116 C115 B1 C121 -108.6(7) . . . . ?
C116 C115 B1 C103 129.4(7) . . . . ?
C116 C115 B1 C109 12.0(9) . . . . ?
C116 C117 C118 C119 0.3(10) . . . . ?
C67 C68 C69 C64 0.1(10) . . . . ?
C67 C66 C65 C64 -0.7(10) . . . . ?
C91 P4 C97 C98 -114.6(6) . . . . ?
C91 P4 C97 C102 69.7(6) . . . . ?
C91 P4 C85 C86 6.8(7) . . . . ?
C91 P4 C85 C84 -172.1(5) . . . . ?
C91 C92 C93 C94 3.6(14) . . . . ?
C91 C96 C95 C94 1.1(15) . . . . ?
C35 P2 C40 C41 -70.7(6) . . . . ?
C35 P2 C40 C45 109.7(5) . . . . ?
C35 P2 C46 C47 161.5(6) . . . . ?
C35 P2 C46 C51 -23.5(7) . . . . ?
C35 C34 C33 C32 0.0(10) . . . . ?
C35 C36 C31 C30 178.8(6) . . . . ?
C35 C36 C31 C32 -0.2(9) . . . . ?
C46 P2 C40 C41 35.3(6) . . . . ?
C46 P2 C40 C45 -144.3(5) . . . . ?
C46 P2 C35 C34 -102.8(6) . . . . ?
C46 P2 C35 C36 81.4(5) . . . . ?
C46 C47 C48 C49 0.4(11) . . . . ?
C46 C51 C50 C49 1.0(13) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C43 C42 C41 C40 -1.3(10) . . . . ?
C139 C140 C141 C142 0.7(10) . . . . ?
C139 C144 C143 C142 2.2(11) . . . . ?
C47 C46 C51 C50 -0.2(11) . . . . ?
C47 C48 C49 C50 0.4(12) . . . . ?
C100 C101 C102 C97 -2.2(12) . . . . ?
C79 C78 C77 O2 -178.1(5) . . . . ?
C79 C78 C77 C76 1.9(9) . . . . ?
C79 C78 C82 C83 147.0(6) . . . . ?
C79 C78 C82 C89 23.8(9) . . . . ?
C79 C78 C82 C90 -95.9(7) . . . . ?
C11 C10 C9 C8 -178.3(8) . . . . ?
C41 C40 C45 C44 0.7(10) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C36 O1 C39 C29 32.3(8) . . . . ?
C36 O1 C39 C25 -149.6(6) . . . . ?
C36 C31 C32 C33 -1.0(9) . . . . ?
C9 C8 C7 C6 0.5(12) . . . . ?
C145 C146 C147 C148 -0.2(13) . . . . ?
C45 C40 C41 C42 0.5(10) . . . . ?
C64 P3 C76 C77 173.1(4) . . . . ?
C64 P3 C76 C81 -2.2(5) . . . . ?
C64 P3 C70 C71 -42.6(6) . . . . ?
C64 P3 C70 C75 137.4(6) . . . . ?
C48 C49 C50 C51 -1.0(13) . . . . ?
C38 C30 C29 C39 -135.2(6) . . . . ?
C38 C30 C29 C28 43.2(9) . . . . ?
C38 C30 C31 C36 139.6(6) . . . . ?
C38 C30 C31 C32 -41.4(8) . . . . ?
C146 C145 C150 C149 -1.1(10) . . . . ?
C146 C145 B2 C139 -138.2(7) . . . . ?
C146 C145 B2 C127 -16.6(9) . . . . ?
C146 C145 B2 C133 101.4(8) . . . . ?
C121 C122 C123 C124 0.8(13) . . . . ?
C121 C126 C125 C124 -2.1(14) . . . . ?
C87 C88 C83 C82 -177.8(7) . . . . ?
C87 C88 C83 C84 -1.1(10) . . . . ?
C87 C86 C85 P4 -177.8(6) . . . . ?
C87 C86 C85 C84 1.1(10) . . . . ?
C82 C78 C77 O2 6.2(8) . . . . ?
C82 C78 C77 C76 -173.8(5) . . . . ?
C82 C78 C79 C80 174.1(6) . . . . ?
C82 C83 C84 O2 1.7(9) . . . . ?
C82 C83 C84 C85 -179.8(6) . . . . ?
C114 C113 C112 C111 -1.3(10) . . . . ?
C114 C109 B1 C121 175.1(6) . . . . ?
C114 C109 B1 C115 58.8(8) . . . . ?
C114 C109 B1 C103 -63.8(7) . . . . ?
C81 C76 C77 O2 178.8(5) . . . . ?
C81 C76 C77 C78 -1.3(8) . . . . ?
C75 C74 C73 C72 -0.7(12) . . . . ?
C70 P3 C76 C77 -81.5(5) . . . . ?
C70 P3 C76 C81 103.3(5) . . . . ?
C70 P3 C64 C69 -37.6(6) . . . . ?
C70 P3 C64 C65 142.2(5) . . . . ?
C70 C71 C72 C73 -0.7(11) . . . . ?
C70 C75 C74 C73 -0.2(11) . . . . ?
C119 C120 C115 C116 -1.7(10) . . . . ?
C119 C120 C115 B1 -177.4(6) . . . . ?
C127 C132 C131 C130 0.0(13) . . . . ?
C148 C149 C150 C145 -0.3(11) . . . . ?
C120 C119 C118 C117 -0.6(10) . . . . ?
C120 C115 B1 C121 66.7(8) . . . . ?
C120 C115 B1 C103 -55.3(9) . . . . ?
C120 C115 B1 C109 -172.7(6) . . . . ?
C13 P1 C25 C39 148.2(5) . . . . ?
C13 P1 C25 C26 -32.4(6) . . . . ?
C13 P1 C19 C20 -147.5(9) . . . . ?
C13 P1 C19 C24 38.7(11) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?
C13 C18 C17 C16 0.1(15) . . . . ?
C149 C148 C147 C146 -1.3(13) . . . . ?
C85 P4 C97 C98 -9.9(7) . . . . ?
C85 P4 C97 C102 174.4(6) . . . . ?
C85 P4 C91 C92 -81.1(6) . . . . ?
C85 P4 C91 C96 94.8(6) . . . . ?
C85 C86 C87 C88 0.8(11) . . . . ?
C101 C100 C99 C98 -1.2(13) . . . . ?
C31 C30 C29 C39 -13.0(8) . . . . ?
C31 C30 C29 C28 165.4(6) . . . . ?
C31 C32 C33 C34 1.0(10) . . . . ?
C74 C75 C70 P3 -179.5(6) . . . . ?
C74 C75 C70 C71 0.5(10) . . . . ?
C74 C73 C72 C71 1.1(12) . . . . ?
C115 C116 C117 C118 -0.7(10) . . . . ?
C117 C116 C115 C120 1.3(9) . . . . ?
C117 C116 C115 B1 176.9(6) . . . . ?
C4 C5 C6 N2 -178.6(7) . . . . ?
C4 C5 C6 C7 0.9(11) . . . . ?
C52 N3 C56 C55 -0.9(10) . . . . ?
C52 N3 C56 C57 177.9(6) . . . . ?
C118 C119 C120 C115 1.4(11) . . . . ?
C113 C114 C109 C110 1.2(9) . . . . ?
C113 C114 C109 B1 176.3(6) . . . . ?
C113 C112 C111 C110 0.8(10) . . . . ?
C129 C130 C131 C132 0.7(12) . . . . ?
C98 C97 C102 C101 0.4(11) . . . . ?
C110 C109 B1 C121 -10.3(9) . . . . ?
C110 C109 B1 C115 -126.6(7) . . . . ?
C110 C109 B1 C103 110.7(7) . . . . ?
C62 C61 C60 C59 -179.5(7) . . . . ?
C84 O2 C77 C78 33.2(7) . . . . ?
C84 O2 C77 C76 -146.8(5) . . . . ?
C84 C83 C82 C78 34.0(8) . . . . ?
C84 C83 C82 C89 158.0(6) . . . . ?
C84 C83 C82 C90 -82.7(8) . . . . ?
C122 C121 C126 C125 1.5(11) . . . . ?
C122 C121 B1 C115 61.5(8) . . . . ?
C122 C121 B1 C103 -176.1(6) . . . . ?
C122 C121 B1 C109 -60.2(8) . . . . ?
C122 C123 C124 C125 -1.2(13) . . . . ?
C92 C91 C96 C95 0.5(13) . . . . ?
C92 C93 C94 C95 -1.9(15) . . . . ?
C33 C34 C35 P2 -176.8(5) . . . . ?
C33 C34 C35 C36 -1.1(9) . . . . ?
C103 C104 C105 C106 2.2(16) . . . . ?
C103 C108 C107 C106 -1.6(15) . . . . ?
C19 P1 C25 C39 -102.3(6) . . . . ?
C19 P1 C25 C26 77.1(7) . . . . ?
C19 P1 C13 C14 46.0(8) . . . . ?
C19 P1 C13 C18 -149.2(7) . . . . ?
C19 C20 C21 C22 1.3(18) . . . . ?
C19 C24 C23 C22 -5.5(16) . . . . ?
C111 C110 C109 C114 -1.8(9) . . . . ?
C111 C110 C109 B1 -176.6(6) . . . . ?
C109 C114 C113 C112 0.3(10) . . . . ?
C109 C110 C111 C112 0.8(10) . . . . ?
C130 C129 C128 C127 -3.2(12) . . . . ?
C8 C7 C6 N2 0.6(11) . . . . ?
C8 C7 C6 C5 -178.9(7) . . . . ?
C102 C97 C98 C99 1.0(11) . . . . ?
C99 C100 C101 C102 2.6(13) . . . . ?
C147 C148 C149 C150 1.5(11) . . . . ?
C140 C139 C144 C143 -2.1(10) . . . . ?
C140 C139 B2 C145 -130.7(6) . . . . ?
C140 C139 B2 C127 108.8(7) . . . . ?
C140 C139 B2 C133 -9.9(8) . . . . ?
C140 C141 C142 C143 -0.7(11) . . . . ?
C126 C121 C122 C123 -1.0(11) . . . . ?
C126 C121 B1 C115 -110.7(8) . . . . ?
C126 C121 B1 C103 11.7(10) . . . . ?
C126 C121 B1 C109 127.6(7) . . . . ?
C126 C125 C124 C123 1.9(15) . . . . ?
C128 C127 C132 C131 -2.2(11) . . . . ?
C128 C127 B2 C139 27.0(9) . . . . ?
C128 C127 B2 C145 -92.6(8) . . . . ?
C128 C127 B2 C133 147.4(7) . . . . ?
C128 C129 C130 C131 0.8(12) . . . . ?
C137 C136 C135 C134 -0.2(13) . . . . ?
C14 C13 C18 C17 -0.5(12) . . . . ?
C14 C15 C16 C17 0.0(16) . . . . ?
C93 C94 C95 C96 -0.4(15) . . . . ?
C6 N2 C10 C11 179.4(7) . . . . ?
C6 N2 C10 C9 0.6(10) . . . . ?
C6 C5 C4 C3 -179.3(8) . . . . ?
C65 C66 C67 C68 0.0(10) . . . . ?
C51 C46 C47 C48 -0.5(10) . . . . ?
C104 C103 C108 C107 2.0(13) . . . . ?
C104 C103 B1 C121 -129.8(8) . . . . ?
C104 C103 B1 C115 -12.7(10) . . . . ?
C104 C103 B1 C109 109.9(8) . . . . ?
C18 C13 C14 C15 0.8(12) . . . . ?
C18 C17 C16 C15 0.2(16) . . . . ?
C134 C133 C138 C137 1.0(12) . . . . ?
C134 C133 B2 C139 73.2(9) . . . . ?
C134 C133 B2 C145 -167.5(7) . . . . ?
C134 C133 B2 C127 -48.0(9) . . . . ?
C150 C145 C146 C147 1.3(11) . . . . ?
C150 C145 B2 C139 43.5(8) . . . . ?
C150 C145 B2 C127 165.1(6) . . . . ?
C150 C145 B2 C133 -76.9(8) . . . . ?
C133 C134 C135 C136 1.7(14) . . . . ?
C136 C137 C138 C133 0.3(14) . . . . ?
C138 C137 C136 C135 -0.7(13) . . . . ?
C138 C133 B2 C139 -106.8(8) . . . . ?
C138 C133 B2 C145 12.5(10) . . . . ?
C138 C133 B2 C127 132.0(7) . . . . ?
C144 C139 C140 C141 0.6(9) . . . . ?
C144 C139 B2 C145 46.5(8) . . . . ?
C144 C139 B2 C127 -74.0(8) . . . . ?
C144 C139 B2 C133 167.2(6) . . . . ?
C37 C30 C29 C39 106.2(7) . . . . ?
C37 C30 C29 C28 -75.4(8) . . . . ?
C37 C30 C31 C36 -100.8(7) . . . . ?
C37 C30 C31 C32 78.2(8) . . . . ?
C72 C71 C70 P3 179.9(5) . . . . ?
C72 C71 C70 C75 -0.1(10) . . . . ?
C105 C106 C107 C108 1.4(15) . . . . ?
C132 C127 C128 C129 3.8(11) . . . . ?
C132 C127 B2 C139 -153.0(7) . . . . ?
C132 C127 B2 C145 87.4(8) . . . . ?
C132 C127 B2 C133 -32.6(9) . . . . ?
C96 C91 C92 C93 -2.9(12) . . . . ?
C108 C103 C104 C105 -2.2(13) . . . . ?
C108 C103 B1 C121 58.9(9) . . . . ?
C108 C103 B1 C115 176.0(7) . . . . ?
C108 C103 B1 C109 -61.4(8) . . . . ?
C141 C142 C143 C144 -0.7(11) . . . . ?
C107 C106 C105 C104 -1.6(16) . . . . ?
C135 C134 C133 C138 -2.0(12) . . . . ?
C135 C134 C133 B2 178.0(8) . . . . ?
C12 C1 C2 C3 -179.4(9) . . . . ?
C20 C19 C24 C23 2.0(17) . . . . ?
C20 C21 C22 C23 -5.0(17) . . . . ?
B2 C139 C140 C141 178.0(6) . . . . ?
B2 C139 C144 C143 -179.5(6) . . . . ?
B2 C145 C146 C147 -177.1(7) . . . . ?
B2 C145 C150 C149 177.4(7) . . . . ?
B2 C127 C128 C129 -176.2(7) . . . . ?
B2 C127 C132 C131 177.8(7) . . . . ?
B2 C133 C138 C137 -179.0(8) . . . . ?
B1 C121 C122 C123 -173.9(7) . . . . ?
B1 C121 C126 C125 174.1(7) . . . . ?
B1 C103 C104 C105 -173.9(9) . . . . ?
B1 C103 C108 C107 174.0(8) . . . . ?
C24 C19 C20 C21 0.2(18) . . . . ?
C21 C22 C23 C24 7.2(17) . . . . ?

_olex2_date_sample_data_collection 2021-03-10
_olex2_date_sample_submission    2021-03-05
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM054_150K
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(3)
2 0.10(3)

####################################################################### 
# 
# 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_mem043_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081391'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H44 Cu N2 O P2, B F4, 0.5(C6 H12), 0.8[C3H6O1]'
_chemical_formula_sum            'C56.40 H54.80 B Cu F4 N2 O1.80 P2'
_chemical_formula_weight         1001.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0536(7)
_cell_length_b                   14.3637(9)
_cell_length_c                   18.0991(12)
_cell_angle_alpha                67.326(3)
_cell_angle_beta                 77.613(3)
_cell_angle_gamma                85.130(3)
_cell_volume                     2589.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.986
_cell_measurement_theta_min      3.408
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0536 before and 0.0368 after correction.
The Ratio of minimum to maximum transmission is 0.9104.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1043
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and cyclohexane  by solvent layering'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27941
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.199
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8700
_reflns_number_total             9439
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.280
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9439
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.078
_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)+(0.1162P)²+3.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1842
_refine_special_details          
'Part of the solvent region had to be treated with the Olex solvent mask routine: 0.8 molecules of acetone were found and added to ALL of the formulae and numbers'
_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
 C55-C56 \\sim C57-C56 \\sim C57-C52 \\sim C53-C52 \\sim C53-C54 \\sim C55-C54
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56)
4. Others
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) C56(0.5) H56A(0.5) H56B(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 C54(0.5) H54A(0.5) H54B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C53(H53A,H53B), C57(H57A,H57B), C56(H56A,H56B), C52(H52A,
 H52B), C54(H54A,H54B)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C14(H14), C35(H35), C29(H29), C18(H18), C10(H10),
 C21(H21), C20(H20), C16(H16), C17(H17), C22(H22), C15(H15), C47(H47), C24(H24),
  C9(H9), C36(H36), C37(H37), C5(H5), C41(H41), C8(H8), C23(H23), C3(H3),
 C51(H51), C45(H45), C4(H4), C48(H48), C42(H42), C43(H43), C49(H49), C50(H50),
 C44(H44)
5.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12452(4) 0.69080(3) 0.65911(2) 0.02536(14) Uani 1 1 d . . . . .
P1 P -0.04315(6) 0.70973(5) 0.60089(4) 0.02408(17) Uani 1 1 d . . . . .
P2 P 0.07578(6) 0.60407(5) 0.79807(4) 0.02643(18) Uani 1 1 d . . . . .
O1 O -0.14687(18) 0.71394(14) 0.76211(12) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.2365(2) 0.81634(17) 0.63140(14) 0.0259(5) Uani 1 1 d . . . . .
N1 N 0.2953(2) 0.64088(18) 0.61141(14) 0.0299(5) Uani 1 1 d . . . . .
F1 F 0.4425(3) 0.83666(18) 0.41576(16) 0.0705(7) Uani 1 1 d D . . . .
C19 C -0.1345(3) 0.5956(2) 0.63108(17) 0.0271(6) Uani 1 1 d . . . . .
C26 C -0.1899(2) 0.7975(2) 0.70269(17) 0.0253(5) Uani 1 1 d . . . . .
C28 C -0.2937(3) 0.9551(2) 0.66347(18) 0.0284(6) Uani 1 1 d . . . . .
H28 H -0.340552 1.007376 0.676295 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3909(3) 0.7008(2) 0.59998(17) 0.0314(6) Uani 1 1 d . . . . .
C11 C 0.2030(3) 0.9049(2) 0.64068(17) 0.0281(6) Uani 1 1 d . . . . .
C27 C -0.2589(2) 0.8710(2) 0.72564(17) 0.0270(6) Uani 1 1 d . . . . .
C40 C -0.0209(3) 0.4912(2) 0.83703(19) 0.0334(6) Uani 1 1 d . . . . .
C13 C -0.0105(3) 0.75388(19) 0.48950(17) 0.0259(5) Uani 1 1 d . . . . .
C34 C -0.0084(3) 0.6821(2) 0.85144(17) 0.0272(6) Uani 1 1 d . . . . .
C30 C -0.1920(3) 0.8883(2) 0.56192(18) 0.0280(6) Uani 1 1 d . . . . .
H30 H -0.170615 0.895308 0.506330 0.034 Uiso 1 1 calc R . . . .
C14 C -0.0987(3) 0.7540(2) 0.44449(18) 0.0302(6) Uani 1 1 d . . . . .
H14 H -0.180311 0.730853 0.472043 0.036 Uiso 1 1 calc R . . . .
C25 C -0.1547(2) 0.8028(2) 0.62231(17) 0.0256(5) Uani 1 1 d . . . . .
C33 C -0.1121(3) 0.7341(2) 0.82364(17) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.3584(3) 0.7987(2) 0.60918(17) 0.0303(6) Uani 1 1 d . . . . .
C35 C 0.0290(3) 0.7008(2) 0.91332(18) 0.0338(6) Uani 1 1 d . . . . .
H35 H 0.099049 0.666581 0.934301 0.041 Uiso 1 1 calc R . . . .
C46 C 0.2079(3) 0.5580(2) 0.84847(17) 0.0311(6) Uani 1 1 d . . . . .
C29 C -0.2604(3) 0.9633(2) 0.58283(18) 0.0289(6) Uani 1 1 d . . . . .
H29 H -0.284801 1.021353 0.541097 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1097(3) 0.7868(2) 0.44844(18) 0.0291(6) Uani 1 1 d . . . . .
H18 H 0.170487 0.786895 0.478424 0.035 Uiso 1 1 calc R . . . .
C32 C -0.1788(3) 0.8035(2) 0.85285(17) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.2895(3) 0.9760(2) 0.62970(19) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.263741 1.036897 0.637473 0.041 Uiso 1 1 calc R . . . .
C2 C 0.3204(3) 0.5511(2) 0.60385(19) 0.0358(7) Uani 1 1 d . . . . .
C31 C -0.2918(3) 0.8536(2) 0.81646(18) 0.0316(6) Uani 1 1 d . . . . .
C21 C -0.1555(3) 0.4375(2) 0.6162(2) 0.0383(7) Uani 1 1 d . . . . .
H21 H -0.128086 0.393235 0.588207 0.046 Uiso 1 1 calc R . . . .
F2 F 0.6262(3) 0.7709(3) 0.3802(2) 0.1242(16) Uani 1 1 d D . . . .
C20 C -0.0955(3) 0.5289(2) 0.59116(19) 0.0331(6) Uani 1 1 d . . . . .
H20 H -0.027103 0.546232 0.546443 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0516(3) 0.8201(2) 0.31955(19) 0.0353(7) Uani 1 1 d . . . . .
H16 H 0.072624 0.842769 0.261680 0.042 Uiso 1 1 calc R . . . .
C17 C 0.1405(3) 0.8196(2) 0.36362(19) 0.0329(6) Uani 1 1 d . . . . .
H17 H 0.222406 0.841592 0.335847 0.039 Uiso 1 1 calc R . . . .
C22 C -0.2544(3) 0.4106(2) 0.6811(2) 0.0407(7) Uani 1 1 d . . . . .
H22 H -0.295214 0.348004 0.697963 0.049 Uiso 1 1 calc R . . . .
C15 C -0.0683(3) 0.7876(2) 0.36017(19) 0.0335(6) Uani 1 1 d . . . . .
H15 H -0.129212 0.788370 0.330018 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2029(3) 0.4695(3) 0.9180(2) 0.0437(8) Uani 1 1 d . . . . .
H47 H 0.128143 0.432083 0.942007 0.052 Uiso 1 1 calc R . . . .
C24 C -0.2354(3) 0.5674(2) 0.69698(19) 0.0333(6) Uani 1 1 d . . . . .
H24 H -0.263988 0.611414 0.725066 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4135(3) 0.9569(3) 0.6074(2) 0.0433(8) Uani 1 1 d . . . . .
H9 H 0.474228 1.004517 0.599667 0.052 Uiso 1 1 calc R . . . .
C36 C -0.0358(3) 0.7694(3) 0.94443(19) 0.0407(7) Uani 1 1 d . . . . .
H36 H -0.009853 0.781514 0.986692 0.049 Uiso 1 1 calc R . . . .
C37 C -0.1382(3) 0.8205(2) 0.91425(19) 0.0377(7) Uani 1 1 d . . . . .
H37 H -0.180968 0.867497 0.935808 0.045 Uiso 1 1 calc R . . . .
C39 C -0.3283(3) 0.9519(2) 0.8303(2) 0.0404(7) Uani 1 1 d . . . . .
H39A H -0.257586 0.998162 0.806964 0.061 Uiso 1 1 calc GR . . . .
H39B H -0.352677 0.937146 0.889000 0.061 Uiso 1 1 calc GR . . . .
H39C H -0.397930 0.983344 0.803662 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.5129(3) 0.6726(3) 0.5813(2) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.578400 0.716878 0.572122 0.051 Uiso 1 1 calc R . . . .
F3 F 0.5324(5) 0.8816(3) 0.28494(17) 0.1193(16) Uani 1 1 d D . . . .
C12 C 0.0676(3) 0.9246(2) 0.6626(2) 0.0384(7) Uani 1 1 d . . . . .
H12A H 0.025144 0.918471 0.622397 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.055510 0.992921 0.662821 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.033323 0.875418 0.716965 0.058 Uiso 1 1 calc GR . . . .
C41 C -0.1352(3) 0.4807(3) 0.8901(2) 0.0413(7) Uani 1 1 d . . . . .
H41 H -0.165981 0.534084 0.907736 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4482(3) 0.8683(3) 0.5964(2) 0.0426(8) Uani 1 1 d . . . . .
H8 H 0.533195 0.854643 0.580127 0.051 Uiso 1 1 calc R . . . .
C23 C -0.2938(3) 0.4755(3) 0.7214(2) 0.0405(7) Uani 1 1 d . . . . .
H23 H -0.361723 0.456962 0.766437 0.049 Uiso 1 1 calc R . . . .
C38 C -0.4016(3) 0.7788(3) 0.8573(2) 0.0435(8) Uani 1 1 d . . . . .
H38A H -0.470074 0.804416 0.828182 0.065 Uiso 1 1 calc GR . . . .
H38B H -0.429094 0.771737 0.914363 0.065 Uiso 1 1 calc GR . . . .
H38C H -0.374972 0.712916 0.855072 0.065 Uiso 1 1 calc GR . . . .
C1 C 0.2138(4) 0.4897(3) 0.6089(2) 0.0487(9) Uani 1 1 d . . . . .
H1A H 0.138058 0.509832 0.638703 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.230238 0.417990 0.637705 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.203277 0.501099 0.553679 0.073 Uiso 1 1 calc GR . . . .
C3 C 0.4414(4) 0.5174(3) 0.5882(2) 0.0449(8) Uani 1 1 d . . . . .
H3 H 0.456932 0.452428 0.585831 0.054 Uiso 1 1 calc R . . . .
C51 C 0.3182(3) 0.6103(3) 0.8142(2) 0.0442(8) Uani 1 1 d . . . . .
H51 H 0.322672 0.670474 0.766755 0.053 Uiso 1 1 calc R . . . .
F4 F 0.4594(4) 0.7247(3) 0.3585(3) 0.1362(18) Uani 1 1 d D . . . .
C45 C 0.0228(4) 0.4124(3) 0.8118(2) 0.0510(9) Uani 1 1 d . . . . .
H45 H 0.100506 0.418210 0.775652 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5381(3) 0.5790(3) 0.5763(2) 0.0489(9) Uani 1 1 d . . . . .
H4 H 0.621312 0.557534 0.564801 0.059 Uiso 1 1 calc R . . . .
C48 C 0.3075(4) 0.4364(3) 0.9519(2) 0.0547(10) Uani 1 1 d . . . . .
H48 H 0.303051 0.377099 0.999991 0.066 Uiso 1 1 calc R . . . .
C42 C -0.2046(4) 0.3935(3) 0.9176(3) 0.0555(10) Uani 1 1 d . . . . .
H42 H -0.282175 0.387519 0.953914 0.067 Uiso 1 1 calc R . . . .
C43 C -0.1614(5) 0.3155(3) 0.8924(3) 0.0661(13) Uani 1 1 d . . . . .
H43 H -0.209064 0.255849 0.910960 0.079 Uiso 1 1 calc R . . . .
C49 C 0.4168(4) 0.4879(4) 0.9172(3) 0.0568(10) Uani 1 1 d . . . . .
H49 H 0.488305 0.463501 0.940137 0.068 Uiso 1 1 calc R . . . .
C50 C 0.4226(4) 0.5760(4) 0.8482(3) 0.0564(10) Uani 1 1 d . . . . .
H50 H 0.497839 0.612769 0.824261 0.068 Uiso 1 1 calc R . . . .
C44 C -0.0469(6) 0.3250(3) 0.8394(3) 0.0684(14) Uani 1 1 d . . . . .
H44 H -0.016427 0.271427 0.821998 0.082 Uiso 1 1 calc R . . . .
B1 B 0.5174(4) 0.8036(3) 0.3586(3) 0.0518(11) Uani 1 1 d D . . . .
C55 C 0.2131(11) 0.9762(9) 0.9784(7) 0.0880(13) Uani 0.5 1 d D . P . .
H55A H 0.152387 0.923191 1.015580 0.106 Uiso 0.5 1 calc R . P . .
H55B H 0.258814 0.994866 1.012080 0.106 Uiso 0.5 1 calc R . P . .
C53 C 0.1099(11) 1.0414(9) 0.8745(7) 0.0880(13) Uani 0.5 1 d D . P . .
H53A H 0.034083 1.000323 0.903055 0.106 Uiso 0.5 1 calc R . P . .
H53B H 0.082346 1.107143 0.837811 0.106 Uiso 0.5 1 calc R . P . .
C57 C 0.2611(11) 0.9186(9) 0.8663(7) 0.0880(13) Uani 0.5 1 d D . P . .
H57A H 0.218457 0.852558 0.891726 0.106 Uiso 0.5 1 calc R . P . .
H57B H 0.332224 0.914063 0.824011 0.106 Uiso 0.5 1 calc R . P . .
C56 C 0.3025(11) 0.9361(9) 0.9219(7) 0.0880(13) Uani 0.5 1 d D . P . .
H56A H 0.371529 0.984762 0.893812 0.106 Uiso 0.5 1 calc R . P . .
H56B H 0.337808 0.872295 0.956066 0.106 Uiso 0.5 1 calc R . P . .
C52 C 0.1734(11) 0.9978(9) 0.8261(7) 0.0880(13) Uani 0.5 1 d D . P . .
H52A H 0.220903 1.049899 0.776948 0.106 Uiso 0.5 1 calc R . P . .
H52B H 0.114887 0.966581 0.807943 0.106 Uiso 0.5 1 calc R . P . .
C54 C 0.1506(12) 1.0610(9) 0.9328(7) 0.0880(13) Uani 0.5 1 d D . P . .
H54A H 0.079444 1.077636 0.969353 0.106 Uiso 0.5 1 calc R . P . .
H54B H 0.207207 1.119661 0.906762 0.106 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2696(8) . ?
Cu1 P2 2.2989(8) . ?
Cu1 N2 2.110(2) . ?
Cu1 N1 2.090(2) . ?
P1 C19 1.833(3) . ?
P1 C13 1.827(3) . ?
P1 C25 1.836(3) . ?
P2 C40 1.832(3) . ?
P2 C34 1.824(3) . ?
P2 C46 1.829(3) . ?
O1 C26 1.397(3) . ?
O1 C33 1.387(3) . ?
N2 C11 1.357(4) . ?
N2 C7 1.352(4) . ?
N1 C6 1.350(4) . ?
N1 C2 1.349(4) . ?
F1 B1 1.388(5) . ?
C19 C20 1.399(4) . ?
C19 C24 1.401(4) . ?
C26 C27 1.391(4) . ?
C26 C25 1.397(4) . ?
C28 C27 1.390(4) . ?
C28 C29 1.387(4) . ?
C6 C7 1.484(4) . ?
C6 C5 1.383(4) . ?
C11 C10 1.387(4) . ?
C11 C12 1.496(4) . ?
C27 C31 1.530(4) . ?
C40 C41 1.393(5) . ?
C40 C45 1.391(5) . ?
C13 C14 1.398(4) . ?
C13 C18 1.398(4) . ?
C34 C33 1.392(4) . ?
C34 C35 1.396(4) . ?
C30 C25 1.396(4) . ?
C30 C29 1.388(4) . ?
C14 C15 1.384(4) . ?
C33 C32 1.390(4) . ?
C7 C8 1.389(5) . ?
C35 C36 1.392(5) . ?
C46 C47 1.397(4) . ?
C46 C51 1.381(5) . ?
C18 C17 1.393(4) . ?
C32 C31 1.532(4) . ?
C32 C37 1.392(4) . ?
C10 C9 1.378(5) . ?
C2 C1 1.498(5) . ?
C2 C3 1.391(5) . ?
C31 C39 1.534(4) . ?
C31 C38 1.548(4) . ?
C21 C20 1.388(4) . ?
C21 C22 1.377(5) . ?
F2 B1 1.336(5) . ?
C16 C17 1.391(5) . ?
C16 C15 1.392(5) . ?
C22 C23 1.383(5) . ?
C47 C48 1.387(5) . ?
C24 C23 1.388(4) . ?
C9 C8 1.373(5) . ?
C36 C37 1.390(5) . ?
C5 C4 1.383(5) . ?
F3 B1 1.358(5) . ?
C41 C42 1.387(5) . ?
C3 C4 1.374(6) . ?
C51 C50 1.388(5) . ?
F4 B1 1.349(5) . ?
C45 C44 1.391(6) . ?
C48 C49 1.367(6) . ?
C42 C43 1.379(7) . ?
C43 C44 1.396(8) . ?
C49 C50 1.388(6) . ?
C55 C56 1.509(11) . ?
C55 C54 1.402(11) . ?
C53 C52 1.318(11) . ?
C53 C54 1.361(11) . ?
C57 C56 1.303(11) . ?
C57 C52 1.496(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 111.54(3) . . ?
N2 Cu1 P1 120.04(6) . . ?
N2 Cu1 P2 110.18(7) . . ?
N1 Cu1 P1 121.93(7) . . ?
N1 Cu1 P2 109.76(7) . . ?
N1 Cu1 N2 79.60(10) . . ?
C19 P1 Cu1 115.93(9) . . ?
C19 P1 C25 104.96(12) . . ?
C13 P1 Cu1 115.53(9) . . ?
C13 P1 C19 102.48(13) . . ?
C13 P1 C25 103.54(12) . . ?
C25 P1 Cu1 112.93(9) . . ?
C40 P2 Cu1 118.15(10) . . ?
C34 P2 Cu1 112.29(9) . . ?
C34 P2 C40 103.44(14) . . ?
C34 P2 C46 103.18(13) . . ?
C46 P2 Cu1 115.50(10) . . ?
C46 P2 C40 102.48(14) . . ?
C33 O1 C26 114.8(2) . . ?
C11 N2 Cu1 128.50(19) . . ?
C7 N2 Cu1 112.88(19) . . ?
C7 N2 C11 118.3(2) . . ?
C6 N1 Cu1 113.40(19) . . ?
C2 N1 Cu1 127.2(2) . . ?
C2 N1 C6 118.5(3) . . ?
C20 C19 P1 118.5(2) . . ?
C20 C19 C24 118.1(3) . . ?
C24 C19 P1 123.1(2) . . ?
C27 C26 O1 119.3(2) . . ?
C27 C26 C25 124.4(3) . . ?
C25 C26 O1 116.2(2) . . ?
C29 C28 C27 120.5(3) . . ?
N1 C6 C7 116.4(3) . . ?
N1 C6 C5 122.1(3) . . ?
C5 C6 C7 121.5(3) . . ?
N2 C11 C10 122.1(3) . . ?
N2 C11 C12 117.5(2) . . ?
C10 C11 C12 120.4(3) . . ?
C26 C27 C31 118.3(2) . . ?
C28 C27 C26 116.9(3) . . ?
C28 C27 C31 124.8(3) . . ?
C41 C40 P2 123.4(3) . . ?
C45 C40 P2 117.8(3) . . ?
C45 C40 C41 118.8(3) . . ?
C14 C13 P1 123.2(2) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 P1 117.6(2) . . ?
C33 C34 P2 117.5(2) . . ?
C33 C34 C35 117.1(3) . . ?
C35 C34 P2 125.1(2) . . ?
C29 C30 C25 120.2(3) . . ?
C15 C14 C13 120.6(3) . . ?
C26 C25 P1 118.6(2) . . ?
C30 C25 P1 123.9(2) . . ?
C30 C25 C26 116.7(2) . . ?
O1 C33 C34 115.7(2) . . ?
O1 C33 C32 120.0(3) . . ?
C32 C33 C34 124.3(3) . . ?
N2 C7 C6 116.5(3) . . ?
N2 C7 C8 121.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C36 C35 C34 120.3(3) . . ?
C47 C46 P2 122.4(3) . . ?
C51 C46 P2 118.6(2) . . ?
C51 C46 C47 119.0(3) . . ?
C28 C29 C30 121.3(3) . . ?
C17 C18 C13 120.1(3) . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 C37 116.8(3) . . ?
C37 C32 C31 125.3(3) . . ?
C9 C10 C11 119.1(3) . . ?
N1 C2 C1 117.9(3) . . ?
N1 C2 C3 121.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C27 C31 C32 106.7(2) . . ?
C27 C31 C39 112.0(2) . . ?
C27 C31 C38 108.3(3) . . ?
C32 C31 C39 112.0(3) . . ?
C32 C31 C38 108.4(2) . . ?
C39 C31 C38 109.3(3) . . ?
C22 C21 C20 120.6(3) . . ?
C21 C20 C19 120.8(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.1(3) . . ?
C21 C22 C23 119.3(3) . . ?
C14 C15 C16 120.0(3) . . ?
C48 C47 C46 119.8(4) . . ?
C23 C24 C19 120.3(3) . . ?
C8 C9 C10 119.3(3) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C32 120.9(3) . . ?
C6 C5 C4 119.1(3) . . ?
C42 C41 C40 120.9(4) . . ?
C9 C8 C7 119.7(3) . . ?
C22 C23 C24 120.8(3) . . ?
C4 C3 C2 119.3(3) . . ?
C46 C51 C50 120.7(3) . . ?
C44 C45 C40 120.2(4) . . ?
C3 C4 C5 119.1(3) . . ?
C49 C48 C47 121.0(4) . . ?
C43 C42 C41 120.3(4) . . ?
C42 C43 C44 119.3(4) . . ?
C48 C49 C50 119.6(3) . . ?
C49 C50 C51 119.9(4) . . ?
C45 C44 C43 120.5(4) . . ?
F2 B1 F1 110.6(4) . . ?
F2 B1 F3 111.3(4) . . ?
F2 B1 F4 107.9(4) . . ?
F3 B1 F1 107.9(3) . . ?
F4 B1 F1 107.1(4) . . ?
F4 B1 F3 112.0(4) . . ?
C54 C55 C56 110.0(10) . . ?
C52 C53 C54 126.6(12) . . ?
C56 C57 C52 113.5(10) . . ?
C57 C56 C55 118.3(11) . . ?
C53 C52 C57 113.0(10) . . ?
C53 C54 C55 109.5(11) . . ?

_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 0.500 0.000 1.000 281.2 50.4 '0.8 C3H6O1'

_olex2_date_sample_data_collection 2020-02-19
_olex2_date_sample_submission    2020-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM043_150K
_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_mem035_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081386'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47 H38 Cu N2 O P2, F6 P, 0.5(C H2 Cl2), 0.3(C4 H10 O)'
_chemical_formula_sum            'C48.70 H41.70 Cl Cu F6 N2 O1.30 P3'
_chemical_formula_weight         981.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7279(9)
_cell_length_b                   16.4029(15)
_cell_length_c                   29.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.379(2)
_cell_angle_gamma                90
_cell_volume                     4656.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.264
_cell_measurement_theta_min      3.091
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.8642.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2013
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of Et2O and DCM  by solvent layering'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27579
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.291
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8258
_reflns_number_total             8442
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.153
_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)+(0.0571P)²+7.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1420
_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
 C52-C51 = C50-C49
 1.5 with sigma of 0.02
 C51-C52 \\sim C50-C49
 with sigma of 0.02
 O2-C49 \\sim O2-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C48(0.5) H48A(0.5) H48B(0.5) O2(0.3) C49(0.3)
 H49A(0.3) H49B(0.3) C52(0.3) H52A(0.3) H52B(0.3) H52C(0.3) C50(0.3) H50A(0.3)
 H50B(0.3) H50C(0.3) C51(0.3) H51A(0.3) H51B(0.3)
5.a Riding coordinates:
 C50(H50A,H50B,H50C), C51(H51A,H51B)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C32(H32), C35(H35), C43(H43), C19(H19), C37(H37), C23(H23),
 C14(H14), C26(H26), C29(H29), C11(H11), C47(H47), C17(H17), C21(H21), C15(H15),
  C33(H33), C44(H44), C45(H45), C8(H8), C20(H20), C3(H3), C27(H27), C22(H22),
 C34(H34), C9(H9), C28(H28), C46(H46), C10(H10), C16(H16), C38(H38), C41(H41),
 C5(H5), C4(H4), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32918(4) 0.35455(2) 0.37030(2) 0.02379(12) Uani 1 1 d . . . . .
P1 P 0.10645(7) 0.39548(4) 0.37185(2) 0.02406(16) Uani 1 1 d . . . . .
P2 P 0.34646(7) 0.22519(4) 0.34578(2) 0.02535(16) Uani 1 1 d . . . . .
P3 P 0.68962(12) 0.77662(6) 0.41776(3) 0.0523(3) Uani 1 1 d . . . . .
O1 O 0.1125(2) 0.29000(13) 0.28832(7) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.4393(2) 0.44819(15) 0.34043(8) 0.0309(5) Uani 1 1 d . . . . .
F1 F 0.7551(3) 0.72574(17) 0.37994(10) 0.0775(8) Uani 1 1 d . . . . .
N2 N 0.4578(2) 0.39149(16) 0.42660(8) 0.0302(5) Uani 1 1 d . . . . .
F2 F 0.5432(3) 0.73320(19) 0.40396(11) 0.0813(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2455(6) 0.8594(3) 0.35295(14) 0.1274(19) Uani 0.5 1 d . . P A 1
F3 F 0.7260(3) 0.7030(2) 0.45274(11) 0.0945(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1968(4) 0.9176(3) 0.43897(14) 0.1079(11) Uani 0.5 1 d . . P A 1
C36 C 0.4223(3) 0.21977(18) 0.29166(9) 0.0286(6) Uani 1 1 d . . . . .
C18 C -0.0055(3) 0.32986(17) 0.40160(9) 0.0267(5) Uani 1 1 d . . . . .
C24 C 0.0051(3) 0.41025(19) 0.31569(10) 0.0305(6) Uani 1 1 d . . . . .
C12 C 0.0922(3) 0.49532(18) 0.39885(9) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.5280(3) 0.48748(18) 0.37271(11) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.0711(3) 0.22027(18) 0.30927(10) 0.0293(6) Uani 1 1 d . . . . .
C42 C 0.4459(3) 0.14972(17) 0.38165(10) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.5435(3) 0.45193(18) 0.41913(10) 0.0311(6) Uani 1 1 d . . . . .
F4 F 0.8342(4) 0.8169(2) 0.43194(14) 0.1092(12) Uani 1 1 d . . . . .
C31 C 0.1768(3) 0.17646(18) 0.33440(10) 0.0291(6) Uani 1 1 d . . . . .
C25 C 0.0192(3) 0.35446(19) 0.28043(10) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.1781(3) 0.55707(18) 0.38614(10) 0.0324(6) Uani 1 1 d . . . . .
H13 H 0.243022 0.545716 0.365101 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1424(3) 0.10270(19) 0.35384(12) 0.0380(7) Uani 1 1 d . . . . .
H32 H 0.212806 0.070912 0.370370 0.046 Uiso 1 1 calc R U . . .
C35 C -0.0656(3) 0.1937(2) 0.30500(11) 0.0357(7) Uani 1 1 d . . . . .
H35 H -0.136570 0.224750 0.288246 0.043 Uiso 1 1 calc R U . . .
C43 C 0.4317(3) 0.1484(2) 0.42831(11) 0.0367(7) Uani 1 1 d . . . . .
H43 H 0.370793 0.185651 0.440570 0.044 Uiso 1 1 calc R U . . .
F5 F 0.6476(5) 0.8464(2) 0.38246(15) 0.1175(14) Uani 1 1 d . . . . .
C19 C -0.1487(3) 0.3274(2) 0.39075(11) 0.0345(6) Uani 1 1 d . . . . .
H19 H -0.191487 0.360605 0.366736 0.041 Uiso 1 1 calc R U . . .
C37 C 0.5359(3) 0.2685(2) 0.28670(12) 0.0403(7) Uani 1 1 d . . . . .
H37 H 0.574438 0.301612 0.311446 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0554(3) 0.2806(2) 0.43683(11) 0.0357(7) Uani 1 1 d . . . . .
H23 H 0.152892 0.281482 0.444346 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1699(4) 0.6354(2) 0.40393(11) 0.0404(7) Uani 1 1 d . . . . .
H14 H 0.227898 0.677503 0.394733 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0475(3) 0.3645(2) 0.23657(11) 0.0404(7) Uani 1 1 d . . . . .
H26 H -0.034905 0.326132 0.213146 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0812(3) 0.4773(2) 0.30544(11) 0.0399(7) Uani 1 1 d . . . . .
H29 H -0.093211 0.516288 0.328581 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4666(3) 0.3570(2) 0.46907(11) 0.0361(7) Uani 1 1 d . . . . .
H11 H 0.403292 0.314918 0.474523 0.043 Uiso 1 1 calc R U . . .
C47 C 0.5351(3) 0.0947(2) 0.36449(11) 0.0368(7) Uani 1 1 d . . . . .
H47 H 0.544969 0.094573 0.332667 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0019(3) 0.5120(2) 0.43137(11) 0.0371(7) Uani 1 1 d . . . . .
H17 H -0.054937 0.469985 0.441325 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1677(4) 0.2282(2) 0.44964(13) 0.0457(8) Uani 1 1 d . . . . .
H21 H -0.223015 0.193402 0.465962 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0767(4) 0.6514(2) 0.43506(13) 0.0456(8) Uani 1 1 d . . . . .
H15 H 0.069007 0.705045 0.446762 0.055 Uiso 1 1 calc R U . . .
C33 C 0.0061(3) 0.0750(2) 0.34935(14) 0.0457(8) Uani 1 1 d . . . . .
H33 H -0.016065 0.024501 0.362601 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5056(4) 0.0931(2) 0.45687(12) 0.0430(7) Uani 1 1 d . . . . .
H44 H 0.494909 0.092362 0.488637 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4207(3) 0.4787(2) 0.29820(11) 0.0370(7) Uani 1 1 d . . . . .
C45 C 0.5956(4) 0.0386(2) 0.43932(12) 0.0445(8) Uani 1 1 d . . . . .
H45 H 0.646669 0.000731 0.459011 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6434(3) 0.4797(2) 0.45429(11) 0.0373(7) Uani 1 1 d . . . . .
H8 H 0.703874 0.523282 0.448845 0.045 Uiso 1 1 calc R U . . .
C20 C -0.2292(3) 0.2766(2) 0.41483(12) 0.0403(7) Uani 1 1 d . . . . .
H20 H -0.326704 0.275261 0.407271 0.048 Uiso 1 1 calc R U . . .
F6 F 0.6220(5) 0.8256(3) 0.45575(14) 0.1300(16) Uani 1 1 d . . . . .
C3 C 0.4877(4) 0.5509(2) 0.28594(12) 0.0438(8) Uani 1 1 d . . . . .
H3 H 0.472840 0.572000 0.255665 0.053 Uiso 1 1 calc R U . . .
C27 C -0.1331(4) 0.4318(2) 0.22754(12) 0.0472(8) Uani 1 1 d . . . . .
H27 H -0.180036 0.439423 0.197716 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0249(4) 0.2302(2) 0.46104(12) 0.0460(8) Uani 1 1 d . . . . .
H22 H 0.017253 0.197136 0.485262 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0960(3) 0.1211(2) 0.32565(13) 0.0412(7) Uani 1 1 d . . . . .
H34 H -0.189162 0.102813 0.323420 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6516(3) 0.4430(2) 0.49615(11) 0.0388(7) Uani 1 1 d . . . . .
H9 H 0.719132 0.460790 0.519955 0.047 Uiso 1 1 calc R U . . .
C28 C -0.1501(4) 0.4875(2) 0.26157(13) 0.0482(8) Uani 1 1 d . . . . .
H28 H -0.209203 0.533148 0.255111 0.058 Uiso 1 1 calc R U . . .
C46 C 0.6101(4) 0.0397(2) 0.39339(13) 0.0463(8) Uani 1 1 d . . . . .
H46 H 0.671750 0.002692 0.381283 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5633(4) 0.3806(2) 0.50430(11) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.568872 0.354624 0.533365 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0050(4) 0.5899(2) 0.44913(13) 0.0457(8) Uani 1 1 d . . . . .
H16 H -0.066746 0.600980 0.471262 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5935(4) 0.2689(3) 0.24536(14) 0.0539(10) Uani 1 1 d . . . . .
H38 H 0.671269 0.302510 0.241948 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3685(4) 0.1714(3) 0.25558(12) 0.0491(9) Uani 1 1 d . . . . .
H41 H 0.290281 0.138004 0.258602 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5978(4) 0.5580(2) 0.36275(13) 0.0468(8) Uani 1 1 d . . . . .
H5 H 0.659900 0.583764 0.385551 0.056 Uiso 1 1 calc R U . . .
C1 C 0.3239(4) 0.4372(2) 0.26355(12) 0.0482(8) Uani 1 1 d . . . . .
H1A H 0.310118 0.380839 0.273217 0.072 Uiso 1 1 calc R U . . .
H1B H 0.362185 0.437149 0.234062 0.072 Uiso 1 1 calc R U . . .
H1C H 0.234954 0.465859 0.260336 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5752(4) 0.5896(3) 0.31934(14) 0.0565(10) Uani 1 1 d . . . . .
H4 H 0.620228 0.638598 0.312195 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5386(5) 0.2210(3) 0.20945(13) 0.0645(13) Uani 1 1 d . . . . .
H39 H 0.576642 0.222106 0.181025 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4280(5) 0.1716(3) 0.21524(14) 0.0691(13) Uani 1 1 d . . . . .
H40 H 0.391869 0.136791 0.190932 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2951(14) 0.8852(6) 0.4083(4) 0.071(3) Uani 0.5 1 d . . P A 1
H48A H 0.337949 0.836046 0.423413 0.085 Uiso 0.5 1 calc R U P A 1
H48B H 0.369643 0.926157 0.407841 0.085 Uiso 0.5 1 calc R U P A 1
O2 O 0.1646(8) 0.9367(5) 0.4127(3) 0.0423(18) Uani 0.3 1 d D U P B 2
C49 C 0.1430(14) 0.9521(8) 0.4599(4) 0.049(3) Uani 0.3 1 d D U P B 2
H49A H 0.232503 0.970544 0.475915 0.059 Uiso 0.3 1 calc R U P B 2
H49B H 0.121632 0.899045 0.473576 0.059 Uiso 0.3 1 calc R U P B 2
C52 C 0.2650(13) 0.8356(8) 0.3469(5) 0.030(3) Uani 0.3 1 d D U P B 2
H52A H 0.195781 0.861400 0.324658 0.046 Uiso 0.3 1 calc R U P B 2
H52B H 0.245031 0.777191 0.348709 0.046 Uiso 0.3 1 calc R U P B 2
H52C H 0.357206 0.843131 0.337043 0.046 Uiso 0.3 1 calc R U P B 2
C50 C 0.038(2) 1.0100(14) 0.4713(8) 0.102(6) Uani 0.3 1 d D U P B 2
H50A H 0.051589 1.064772 0.459276 0.153 Uiso 0.3 1 d R U P B 2
H50B H -0.052341 0.988982 0.458106 0.153 Uiso 0.3 1 d R U P B 2
H50C H 0.040249 1.012522 0.504746 0.153 Uiso 0.3 1 d R U P B 2
C51 C 0.260(3) 0.8750(19) 0.3944(8) 0.116(12) Uani 0.3 1 d D U P B 2
H51A H 0.347088 0.906975 0.396537 0.139 Uiso 0.3 1 d R U P B 2
H51B H 0.270448 0.829785 0.416857 0.139 Uiso 0.3 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2736(8) . ?
Cu1 P2 2.2529(8) . ?
Cu1 N1 2.118(2) . ?
Cu1 N2 2.051(2) . ?
P1 C18 1.822(3) . ?
P1 C24 1.841(3) . ?
P1 C12 1.831(3) . ?
P2 C36 1.827(3) . ?
P2 C42 1.831(3) . ?
P2 C31 1.831(3) . ?
P3 F1 1.579(3) . ?
P3 F2 1.604(3) . ?
P3 F3 1.600(3) . ?
P3 F4 1.568(4) . ?
P3 F5 1.568(3) . ?
P3 F6 1.577(3) . ?
O1 C30 1.380(4) . ?
O1 C25 1.396(4) . ?
N1 C6 1.370(4) . ?
N1 C2 1.331(4) . ?
N2 C7 1.329(4) . ?
N2 C11 1.363(4) . ?
Cl1 C48 1.697(11) . ?
Cl2 C48 1.483(13) . ?
C36 C37 1.385(4) . ?
C36 C41 1.379(5) . ?
C18 C19 1.395(4) . ?
C18 C23 1.392(4) . ?
C24 C25 1.400(4) . ?
C24 C29 1.396(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.395(4) . ?
C6 C7 1.475(5) . ?
C6 C5 1.388(5) . ?
C30 C31 1.396(4) . ?
C30 C35 1.392(4) . ?
C42 C43 1.392(4) . ?
C42 C47 1.385(4) . ?
C7 C8 1.413(4) . ?
C31 C32 1.394(4) . ?
C25 C26 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(5) . ?
C21 C22 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(5) . ?
C2 C3 1.417(5) . ?
C2 C1 1.474(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(5) . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(6) . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C28 H28 0.9500 . ?
C46 H46 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.375(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.371(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O2 C49 1.447(14) . ?
O2 C51 1.514(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.463(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.544(14) . ?
C50 C50 1.94(4) 3_576 ?
C50 H50A 0.9799 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9803 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9899 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 112.93(3) . . ?
N1 Cu1 P1 108.74(7) . . ?
N1 Cu1 P2 119.44(7) . . ?
N2 Cu1 P1 113.20(7) . . ?
N2 Cu1 P2 118.39(7) . . ?
N2 Cu1 N1 80.11(10) . . ?
C18 P1 Cu1 117.19(9) . . ?
C18 P1 C24 102.60(13) . . ?
C18 P1 C12 104.04(13) . . ?
C24 P1 Cu1 115.94(10) . . ?
C12 P1 Cu1 113.02(9) . . ?
C12 P1 C24 102.20(13) . . ?
C36 P2 Cu1 112.06(10) . . ?
C36 P2 C42 103.23(13) . . ?
C36 P2 C31 105.24(13) . . ?
C42 P2 Cu1 120.42(9) . . ?
C42 P2 C31 102.59(13) . . ?
C31 P2 Cu1 111.82(9) . . ?
F1 P3 F2 90.22(16) . . ?
F1 P3 F3 88.55(17) . . ?
F3 P3 F2 87.35(19) . . ?
F4 P3 F1 89.40(19) . . ?
F4 P3 F2 178.5(2) . . ?
F4 P3 F3 91.1(2) . . ?
F4 P3 F6 91.7(2) . . ?
F5 P3 F1 91.0(2) . . ?
F5 P3 F2 89.9(2) . . ?
F5 P3 F3 177.2(2) . . ?
F5 P3 F4 91.6(2) . . ?
F5 P3 F6 89.8(3) . . ?
F6 P3 F1 178.6(2) . . ?
F6 P3 F2 88.6(2) . . ?
F6 P3 F3 90.6(2) . . ?
C30 O1 C25 119.0(2) . . ?
C6 N1 Cu1 111.31(19) . . ?
C2 N1 Cu1 129.5(2) . . ?
C2 N1 C6 118.5(3) . . ?
C7 N2 Cu1 115.2(2) . . ?
C7 N2 C11 118.9(3) . . ?
C11 N2 Cu1 125.8(2) . . ?
C37 C36 P2 117.9(2) . . ?
C41 C36 P2 122.8(2) . . ?
C41 C36 C37 119.3(3) . . ?
C19 C18 P1 122.9(2) . . ?
C23 C18 P1 118.1(2) . . ?
C23 C18 C19 119.0(3) . . ?
C25 C24 P1 119.4(2) . . ?
C29 C24 P1 123.1(2) . . ?
C29 C24 C25 117.5(3) . . ?
C13 C12 P1 117.3(2) . . ?
C13 C12 C17 118.9(3) . . ?
C17 C12 P1 123.8(2) . . ?
N1 C6 C7 116.4(3) . . ?
N1 C6 C5 122.1(3) . . ?
C5 C6 C7 121.5(3) . . ?
O1 C30 C31 115.4(2) . . ?
O1 C30 C35 122.9(3) . . ?
C35 C30 C31 121.8(3) . . ?
C43 C42 P2 118.2(2) . . ?
C47 C42 P2 122.9(2) . . ?
C47 C42 C43 118.8(3) . . ?
N2 C7 C6 116.5(3) . . ?
N2 C7 C8 120.9(3) . . ?
C8 C7 C6 122.6(3) . . ?
C30 C31 P2 117.9(2) . . ?
C32 C31 P2 123.8(2) . . ?
C32 C31 C30 117.9(3) . . ?
O1 C25 C24 119.2(2) . . ?
C26 C25 O1 118.2(3) . . ?
C26 C25 C24 122.4(3) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C30 C35 H35 120.7 . . ?
C34 C35 C30 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C10 122.7(3) . . ?
C10 C11 H11 118.7 . . ?
C42 C47 H47 119.7 . . ?
C42 C47 C46 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
N1 C2 C3 122.1(3) . . ?
N1 C2 C1 118.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.0 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(4) . . ?
C40 C41 H41 120.0 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.5 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(4) . . ?
C39 C40 H40 119.4 . . ?
Cl1 C48 H48A 106.7 . . ?
Cl1 C48 H48B 106.7 . . ?
Cl2 C48 Cl1 122.5(8) . . ?
Cl2 C48 H48A 106.7 . . ?
Cl2 C48 H48B 106.7 . . ?
H48A C48 H48B 106.6 . . ?
C49 O2 C51 128.1(13) . . ?
O2 C49 H49A 107.1 . . ?
O2 C49 H49B 107.1 . . ?
O2 C49 C50 120.8(13) . . ?
H49A C49 H49B 106.8 . . ?
C50 C49 H49A 107.1 . . ?
C50 C49 H49B 107.1 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C49 C50 C50 115.5(18) . 3_576 ?
C49 C50 H50A 112.6 . . ?
C49 C50 H50B 107.4 . . ?
C49 C50 H50C 108.4 . . ?
C50 C50 H50A 123.3 3_576 . ?
C50 C50 H50B 82.9 3_576 . ?
C50 C50 H50C 26.7 3_576 . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 C52 133(2) . . ?
O2 C51 H51A 100.2 . . ?
O2 C51 H51B 106.6 . . ?
C52 C51 H51A 99.7 . . ?
C52 C51 H51B 106.1 . . ?
H51A C51 H51B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C18 C19 -153.5(2) . . . . ?
Cu1 P1 C18 C23 26.8(3) . . . . ?
Cu1 P1 C24 C25 40.8(3) . . . . ?
Cu1 P1 C24 C29 -136.0(2) . . . . ?
Cu1 P1 C12 C13 45.6(2) . . . . ?
Cu1 P1 C12 C17 -133.7(2) . . . . ?
Cu1 P2 C36 C37 43.2(3) . . . . ?
Cu1 P2 C36 C41 -134.7(3) . . . . ?
Cu1 P2 C42 C43 42.8(3) . . . . ?
Cu1 P2 C42 C47 -136.7(2) . . . . ?
Cu1 P2 C31 C30 46.4(2) . . . . ?
Cu1 P2 C31 C32 -125.7(2) . . . . ?
Cu1 N1 C6 C7 7.6(3) . . . . ?
Cu1 N1 C6 C5 -171.1(3) . . . . ?
Cu1 N1 C2 C3 168.7(2) . . . . ?
Cu1 N1 C2 C1 -9.5(4) . . . . ?
Cu1 N2 C7 C6 4.0(3) . . . . ?
Cu1 N2 C7 C8 -176.0(2) . . . . ?
Cu1 N2 C11 C10 174.5(2) . . . . ?
P1 C18 C19 C20 -179.5(2) . . . . ?
P1 C18 C23 C22 179.2(3) . . . . ?
P1 C24 C25 O1 -1.7(4) . . . . ?
P1 C24 C25 C26 -176.0(2) . . . . ?
P1 C24 C29 C28 176.7(3) . . . . ?
P1 C12 C13 C14 177.7(2) . . . . ?
P1 C12 C17 C16 -178.2(3) . . . . ?
P2 C36 C37 C38 -177.3(3) . . . . ?
P2 C36 C41 C40 178.3(3) . . . . ?
P2 C42 C43 C44 -179.4(3) . . . . ?
P2 C42 C47 C46 178.8(3) . . . . ?
P2 C31 C32 C33 170.2(3) . . . . ?
O1 C30 C31 P2 11.6(3) . . . . ?
O1 C30 C31 C32 -175.9(3) . . . . ?
O1 C30 C35 C34 177.2(3) . . . . ?
O1 C25 C26 C27 -175.5(3) . . . . ?
N1 C6 C7 N2 -8.0(4) . . . . ?
N1 C6 C7 C8 172.0(3) . . . . ?
N1 C6 C5 C4 1.0(5) . . . . ?
N1 C2 C3 C4 0.3(5) . . . . ?
N2 C7 C8 C9 0.6(4) . . . . ?
N2 C11 C10 C9 1.7(5) . . . . ?
C36 P2 C42 C43 168.6(2) . . . . ?
C36 P2 C42 C47 -10.9(3) . . . . ?
C36 P2 C31 C30 -75.5(2) . . . . ?
C36 P2 C31 C32 112.4(3) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C36 C41 C40 C39 -1.9(7) . . . . ?
C18 P1 C24 C25 -88.3(2) . . . . ?
C18 P1 C24 C29 95.0(3) . . . . ?
C18 P1 C12 C13 173.8(2) . . . . ?
C18 P1 C12 C17 -5.5(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C18 C23 C22 C21 0.7(5) . . . . ?
C24 P1 C18 C19 -25.3(3) . . . . ?
C24 P1 C18 C23 155.1(2) . . . . ?
C24 P1 C12 C13 -79.7(2) . . . . ?
C24 P1 C12 C17 101.0(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C24 C29 C28 C27 -0.5(6) . . . . ?
C12 P1 C18 C19 80.9(3) . . . . ?
C12 P1 C18 C23 -98.7(2) . . . . ?
C12 P1 C24 C25 164.1(2) . . . . ?
C12 P1 C24 C29 -12.6(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C12 C17 C16 C15 0.0(5) . . . . ?
C6 N1 C2 C3 -1.0(4) . . . . ?
C6 N1 C2 C1 -179.2(3) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C6 C5 C4 C3 -1.7(6) . . . . ?
C30 O1 C25 C24 83.9(3) . . . . ?
C30 O1 C25 C26 -101.5(3) . . . . ?
C30 C31 C32 C33 -1.8(5) . . . . ?
C30 C35 C34 C33 -1.1(5) . . . . ?
C42 P2 C36 C37 -87.8(3) . . . . ?
C42 P2 C36 C41 94.2(3) . . . . ?
C42 P2 C31 C30 176.8(2) . . . . ?
C42 P2 C31 C32 4.7(3) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C42 C47 C46 C45 0.8(5) . . . . ?
C7 N2 C11 C10 -1.8(5) . . . . ?
C7 C6 C5 C4 -177.7(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C31 P2 C36 C37 165.0(2) . . . . ?
C31 P2 C36 C41 -13.0(3) . . . . ?
C31 P2 C42 C43 -82.2(3) . . . . ?
C31 P2 C42 C47 98.3(3) . . . . ?
C31 C30 C35 C34 -1.2(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C25 O1 C30 C31 -151.9(2) . . . . ?
C25 O1 C30 C35 29.6(4) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C13 C12 C17 C16 2.5(4) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C32 C33 C34 C35 1.8(5) . . . . ?
C35 C30 C31 P2 -169.9(2) . . . . ?
C35 C30 C31 C32 2.6(4) . . . . ?
C43 C42 C47 C46 -0.7(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C19 C18 C23 C22 -0.5(5) . . . . ?
C37 C36 C41 C40 0.3(6) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
C14 C15 C16 C17 -2.0(5) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C29 C24 C25 O1 175.2(3) . . . . ?
C29 C24 C25 C26 0.9(4) . . . . ?
C11 N2 C7 C6 -179.3(3) . . . . ?
C11 N2 C7 C8 0.7(4) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C17 C12 C13 C14 -2.9(4) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C2 N1 C6 C7 179.1(3) . . . . ?
C2 N1 C6 C5 0.4(4) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C22 C21 C20 C19 0.3(5) . . . . ?
C38 C39 C40 C41 2.4(7) . . . . ?
C41 C36 C37 C38 0.7(5) . . . . ?
C5 C6 C7 N2 170.7(3) . . . . ?
C5 C6 C7 C8 -9.2(5) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
O2 C49 C50 C50 153.1(18) . . . 3_576 ?
C49 O2 C51 C52 160(2) . . . . ?
C51 O2 C49 C50 -175(2) . . . . ?

_olex2_date_sample_data_collection 2020-02-26
_olex2_date_sample_submission    2020-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM035_150K
_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_mem041_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081392'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H42 Cu N2 O P2, B F4, 1[C1H2Cl2], 1[C4H10O1]'
_chemical_formula_sum            'C55 H54 B Cl2 Cu F4 N2 O2 P2'
_chemical_formula_weight         1058.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.8320(5)
_cell_length_b                   14.9163(6)
_cell_length_c                   18.2441(8)
_cell_angle_alpha                109.7369(15)
_cell_angle_beta                 93.2992(17)
_cell_angle_gamma                110.6852(16)
_cell_volume                     2542.84(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.337
_cell_measurement_theta_min      3.429
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.8576.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33057
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.256
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8707
_reflns_number_total             9409
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.093
_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     547
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.053
_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)+(0.1031P)²+4.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1805
_refine_special_details          
'Olex Solvent mask had to be used to treat the solvent region: 1 CH2Cl2 and 1Et2O molecules have been added to all the formulae and numbers'
_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. Restrained distances
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F3-F4
 with sigma of 0.01
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.005
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.01
 B1-F5 \\sim B1-F6 \\sim B1-F7 \\sim B1-F8
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(F5) = Uanis(F6) =
Uanis(F7) = Uanis(F8)
4. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C40(H40), C34(H34), C27(H27), C46(H46), C41(H41), C50(H50),
 C36(H36), C19(H19), C11(H11), C35(H35), C44(H44), C42(H42), C26(H26), C49(H49),
  C43(H43), C13(H13), C47(H47), C48(H48), C23(H23), C20(H20), C16(H16),
 C14(H14), C17(H17), C8(H8), C5(H5), C22(H22), C21(H21), C3(H3), C15(H15),
 C10(H10), C9(H9), C4(H4)
5.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16861(4) 0.66194(3) 0.33426(2) 0.02725(14) Uani 1 1 d . . . . .
P1 P 0.10183(7) 0.60609(5) 0.20100(4) 0.02709(17) Uani 1 1 d . . . . .
P2 P 0.00617(7) 0.68215(5) 0.40203(4) 0.02659(17) Uani 1 1 d . . . . .
O1 O -0.1439(2) 0.51855(14) 0.25028(11) 0.0296(4) Uani 1 1 d . . . . .
F1 F 0.4563(6) 0.1348(6) 0.3480(5) 0.1042(10) Uani 0.5 1 d D U P A 1
N2 N 0.3502(3) 0.7861(2) 0.37585(15) 0.0374(6) Uani 1 1 d . . . . .
F2 F 0.2526(6) 0.0561(5) 0.3704(5) 0.1042(10) Uani 0.5 1 d D U P A 1
N1 N 0.2848(3) 0.5908(2) 0.36508(15) 0.0361(6) Uani 1 1 d . . . . .
C25 C -0.0004(4) 0.3945(2) 0.09126(18) 0.0366(7) Uani 1 1 d . . . . .
H25 H 0.074547 0.412142 0.066555 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0185(3) 0.6753(2) 0.16566(17) 0.0293(6) Uani 1 1 d . . . . .
C45 C -0.0722(3) 0.7585(2) 0.37268(17) 0.0291(6) Uani 1 1 d . . . . .
C31 C -0.2867(3) 0.3887(2) 0.29267(19) 0.0338(7) Uani 1 1 d . . . . .
C24 C -0.0179(3) 0.4713(2) 0.15425(16) 0.0296(6) Uani 1 1 d . . . . .
C12 C 0.2358(3) 0.6077(2) 0.14412(17) 0.0312(6) Uani 1 1 d . . . . .
C40 C -0.0360(3) 0.7787(2) 0.55520(18) 0.0322(6) Uani 1 1 d . . . . .
H40 H -0.124650 0.762198 0.529706 0.039 Uiso 1 1 calc R . . . .
C32 C -0.1903(3) 0.4874(2) 0.31133(17) 0.0297(6) Uani 1 1 d . . . . .
C29 C -0.1298(3) 0.4410(2) 0.18727(16) 0.0298(6) Uani 1 1 d . . . . .
C34 C -0.1721(3) 0.5281(2) 0.45034(18) 0.0348(7) Uani 1 1 d . . . . .
H34 H -0.134208 0.574352 0.504084 0.042 Uiso 1 1 calc R . . . .
C39 C 0.0539(3) 0.7508(2) 0.51005(17) 0.0287(6) Uani 1 1 d . . . . .
C33 C -0.1320(3) 0.5602(2) 0.38861(17) 0.0298(6) Uani 1 1 d . . . . .
C27 C -0.2025(4) 0.2652(2) 0.10007(19) 0.0413(8) Uani 1 1 d . . . . .
H27 H -0.263627 0.194578 0.081606 0.050 Uiso 1 1 calc R . . . .
C46 C 0.0030(3) 0.8650(2) 0.4001(2) 0.0374(7) Uani 1 1 d . . . . .
H46 H 0.086860 0.894722 0.436047 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0034(3) 0.8306(2) 0.63725(18) 0.0348(7) Uani 1 1 d . . . . .
H41 H -0.058536 0.848284 0.668026 0.042 Uiso 1 1 calc R . . . .
C50 C -0.1948(3) 0.7167(2) 0.32067(19) 0.0349(7) Uani 1 1 d . . . . .
H50 H -0.248062 0.644386 0.302009 0.042 Uiso 1 1 calc R . . . .
C28 C -0.2256(3) 0.3393(2) 0.16224(18) 0.0344(7) Uani 1 1 d . . . . .
C36 C -0.3251(4) 0.3598(2) 0.3554(2) 0.0384(7) Uani 1 1 d . . . . .
H36 H -0.391181 0.292640 0.345046 0.046 Uiso 1 1 calc R . . . .
C19 C -0.0956(3) 0.6247(3) 0.10503(18) 0.0361(7) Uani 1 1 d . . . . .
H19 H -0.134931 0.550997 0.081520 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3769(4) 0.8832(2) 0.3776(2) 0.0395(7) Uani 1 1 d . . . . .
H11 H 0.304933 0.897984 0.359748 0.047 Uiso 1 1 calc R . . . .
C35 C -0.2668(4) 0.4292(2) 0.4331(2) 0.0396(7) Uani 1 1 d . . . . .
H35 H -0.292642 0.408092 0.475457 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1845(3) 0.7773(2) 0.54733(18) 0.0335(6) Uani 1 1 d . . . . .
H44 H 0.246470 0.759033 0.516901 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1339(4) 0.8563(2) 0.67382(19) 0.0385(7) Uani 1 1 d . . . . .
H42 H 0.161207 0.891855 0.729869 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0934(4) 0.2920(2) 0.06494(19) 0.0414(8) Uani 1 1 d . . . . .
H26 H -0.081261 0.239975 0.022197 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4501(4) 0.7653(3) 0.40102(19) 0.0392(7) Uani 1 1 d . . . . .
C49 C -0.2404(4) 0.7798(3) 0.2957(2) 0.0439(8) Uani 1 1 d . . . . .
H49 H -0.324090 0.750214 0.259602 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4177(3) 0.6587(3) 0.39525(19) 0.0402(7) Uani 1 1 d . . . . .
C43 C 0.2244(4) 0.8308(3) 0.62959(19) 0.0392(7) Uani 1 1 d . . . . .
H43 H 0.313902 0.849717 0.655129 0.047 Uiso 1 1 calc R . . . .
C13 C 0.2421(3) 0.6362(3) 0.07869(19) 0.0368(7) Uani 1 1 d . . . . .
H13 H 0.174433 0.655911 0.062080 0.044 Uiso 1 1 calc R . . . .
C47 C -0.0426(4) 0.9279(3) 0.3757(2) 0.0447(8) Uani 1 1 d . . . . .
H47 H 0.009674 1.000442 0.394974 0.054 Uiso 1 1 calc R . . . .
C2 C 0.2468(4) 0.4917(3) 0.3550(2) 0.0435(8) Uani 1 1 d . . . . .
C48 C -0.1646(4) 0.8852(3) 0.3230(2) 0.0447(8) Uani 1 1 d . . . . .
H48 H -0.195872 0.928199 0.305728 0.054 Uiso 1 1 calc R . . . .
C23 C 0.0729(4) 0.7828(3) 0.1992(2) 0.0432(8) Uani 1 1 d . . . . .
H23 H 0.149420 0.818358 0.241468 0.052 Uiso 1 1 calc R . . . .
C38 C -0.4137(4) 0.2052(3) 0.1912(2) 0.0530(10) Uani 1 1 d . . . . .
H38A H -0.348101 0.181770 0.209054 0.080 Uiso 1 1 calc GR . . . .
H38B H -0.452071 0.164100 0.134469 0.080 Uiso 1 1 calc GR . . . .
H38C H -0.485882 0.196352 0.221479 0.080 Uiso 1 1 calc GR . . . .
C30 C -0.3439(4) 0.3196(2) 0.20435(19) 0.0381(7) Uani 1 1 d . . . . .
C20 C -0.1520(4) 0.6815(3) 0.0789(2) 0.0466(8) Uani 1 1 d . . . . .
H20 H -0.230813 0.646590 0.038259 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4390(4) 0.5788(4) 0.1252(2) 0.0551(10) Uani 1 1 d . . . . .
H16 H 0.506645 0.558673 0.141157 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3460(4) 0.6362(3) 0.0374(2) 0.0481(8) Uani 1 1 d . . . . .
H14 H 0.349615 0.656382 -0.006766 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3366(4) 0.5797(3) 0.1672(2) 0.0452(8) Uani 1 1 d . . . . .
H17 H 0.335191 0.560956 0.212132 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5824(4) 0.8429(3) 0.4316(2) 0.0527(9) Uani 1 1 d . . . . .
H8 H 0.652326 0.827976 0.451825 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5133(4) 0.6231(4) 0.4148(3) 0.0581(10) Uani 1 1 d . . . . .
H5 H 0.604939 0.669189 0.436363 0.070 Uiso 1 1 calc R . . . .
C1 C 0.1025(5) 0.4246(3) 0.3240(2) 0.0538(10) Uani 1 1 d . . . . .
H1A H 0.049436 0.451573 0.360413 0.081 Uiso 1 1 calc GR . . . .
H1B H 0.086963 0.353945 0.319592 0.081 Uiso 1 1 calc GR . . . .
H1C H 0.075358 0.423643 0.271524 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.0178(5) 0.8388(3) 0.1722(3) 0.0561(10) Uani 1 1 d . . . . .
H22 H 0.057263 0.912419 0.195397 0.067 Uiso 1 1 calc R . . . .
C21 C -0.0943(5) 0.7885(3) 0.1117(2) 0.0544(10) Uani 1 1 d . . . . .
H21 H -0.131634 0.827221 0.092687 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3405(5) 0.4530(4) 0.3727(2) 0.0574(10) Uani 1 1 d . . . . .
H3 H 0.312721 0.381779 0.364406 0.069 Uiso 1 1 calc R . . . .
C15 C 0.4438(4) 0.6067(3) 0.0609(2) 0.0518(9) Uani 1 1 d . . . . .
H15 H 0.514418 0.605680 0.032459 0.062 Uiso 1 1 calc R . . . .
C37 C -0.4464(4) 0.3554(3) 0.1728(2) 0.0502(9) Uani 1 1 d . . . . .
H37A H -0.522245 0.344181 0.200312 0.075 Uiso 1 1 calc GR . . . .
H37B H -0.479566 0.315298 0.115601 0.075 Uiso 1 1 calc GR . . . .
H37C H -0.402346 0.429304 0.182689 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.5047(4) 0.9607(3) 0.4043(2) 0.0497(9) Uani 1 1 d . . . . .
H10 H 0.521258 1.027462 0.403837 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6081(4) 0.9390(3) 0.4316(3) 0.0580(11) Uani 1 1 d . . . . .
H9 H 0.697034 0.991119 0.450467 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4709(5) 0.5190(4) 0.4018(3) 0.0634(11) Uani 1 1 d . . . . .
H4 H 0.535048 0.493306 0.413540 0.076 Uiso 1 1 calc R . . . .
F3 F 0.3328(6) 0.2256(4) 0.4016(4) 0.1042(10) Uani 0.5 1 d D U P A 1
B1 B 0.3317(3) 0.1345(2) 0.3504(2) 0.0515(10) Uani 1 1 d D . . . .
F4 F 0.2724(6) 0.1171(5) 0.2757(4) 0.1042(10) Uani 0.5 1 d D U P A 1
F5 F 0.4649(5) 0.1572(6) 0.3764(5) 0.1042(10) Uani 0.5 1 d D U P A 2
F6 F 0.3216(6) 0.2001(5) 0.3156(5) 0.1042(10) Uani 0.5 1 d D U P A 2
F7 F 0.2679(6) 0.1434(5) 0.4137(4) 0.1042(10) Uani 0.5 1 d D U P A 2
F8 F 0.2703(6) 0.0332(4) 0.2988(4) 0.1042(10) Uani 0.5 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2654(8) . ?
Cu1 P2 2.2558(8) . ?
Cu1 N2 2.045(3) . ?
Cu1 N1 2.071(3) . ?
P1 C18 1.827(3) . ?
P1 C24 1.824(3) . ?
P1 C12 1.830(3) . ?
P2 C45 1.830(3) . ?
P2 C39 1.829(3) . ?
P2 C33 1.829(3) . ?
O1 C32 1.400(3) . ?
O1 C29 1.390(3) . ?
F1 B1 1.351(5) . ?
N2 C11 1.362(4) . ?
N2 C7 1.324(4) . ?
F2 B1 1.361(5) . ?
N1 C6 1.380(5) . ?
N1 C2 1.329(4) . ?
C25 C24 1.399(4) . ?
C25 C26 1.394(5) . ?
C18 C19 1.393(4) . ?
C18 C23 1.386(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.387(4) . ?
C31 C32 1.380(4) . ?
C31 C36 1.389(4) . ?
C31 C30 1.535(4) . ?
C24 C29 1.384(4) . ?
C12 C13 1.393(4) . ?
C12 C17 1.390(5) . ?
C40 C39 1.396(4) . ?
C40 C41 1.390(4) . ?
C32 C33 1.395(4) . ?
C29 C28 1.397(4) . ?
C34 C33 1.400(4) . ?
C34 C35 1.382(5) . ?
C39 C44 1.390(4) . ?
C27 C28 1.397(5) . ?
C27 C26 1.377(5) . ?
C46 C47 1.381(5) . ?
C41 C42 1.388(5) . ?
C50 C49 1.388(5) . ?
C28 C30 1.523(5) . ?
C36 C35 1.387(5) . ?
C19 C20 1.387(5) . ?
C11 C10 1.380(5) . ?
C44 C43 1.396(4) . ?
C42 C43 1.380(5) . ?
C7 C6 1.467(5) . ?
C7 C8 1.416(5) . ?
C49 C48 1.381(5) . ?
C6 C5 1.399(5) . ?
C13 C14 1.389(5) . ?
C47 C48 1.386(5) . ?
C2 C1 1.475(6) . ?
C2 C3 1.403(5) . ?
C23 C22 1.375(5) . ?
C38 C30 1.527(4) . ?
C30 C37 1.550(5) . ?
C20 C21 1.379(6) . ?
C16 C17 1.386(5) . ?
C16 C15 1.367(6) . ?
C14 C15 1.381(6) . ?
C8 C9 1.360(6) . ?
C5 C4 1.383(7) . ?
C22 C21 1.379(6) . ?
C3 C4 1.351(7) . ?
C10 C9 1.382(6) . ?
F3 B1 1.360(5) . ?
B1 F4 1.371(5) . ?
B1 F5 1.374(5) . ?
B1 F6 1.362(5) . ?
B1 F7 1.373(5) . ?
B1 F8 1.367(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 113.33(3) . . ?
N2 Cu1 P1 111.77(8) . . ?
N2 Cu1 P2 114.84(8) . . ?
N2 Cu1 N1 81.13(12) . . ?
N1 Cu1 P1 112.66(7) . . ?
N1 Cu1 P2 119.19(7) . . ?
C18 P1 Cu1 116.88(10) . . ?
C18 P1 C12 103.33(14) . . ?
C24 P1 Cu1 114.05(9) . . ?
C24 P1 C18 103.13(14) . . ?
C24 P1 C12 102.25(14) . . ?
C12 P1 Cu1 115.33(10) . . ?
C45 P2 Cu1 112.19(10) . . ?
C39 P2 Cu1 118.22(10) . . ?
C39 P2 C45 101.88(13) . . ?
C33 P2 Cu1 113.99(10) . . ?
C33 P2 C45 105.72(14) . . ?
C33 P2 C39 103.37(13) . . ?
C29 O1 C32 113.9(2) . . ?
C11 N2 Cu1 126.9(2) . . ?
C7 N2 Cu1 114.1(2) . . ?
C7 N2 C11 119.0(3) . . ?
C6 N1 Cu1 111.6(2) . . ?
C2 N1 Cu1 127.9(3) . . ?
C2 N1 C6 120.3(3) . . ?
C26 C25 C24 119.7(3) . . ?
C19 C18 P1 122.7(2) . . ?
C23 C18 P1 118.7(2) . . ?
C23 C18 C19 118.6(3) . . ?
C46 C45 P2 116.6(2) . . ?
C50 C45 P2 124.5(2) . . ?
C50 C45 C46 118.6(3) . . ?
C32 C31 C36 117.4(3) . . ?
C32 C31 C30 117.6(3) . . ?
C36 C31 C30 124.9(3) . . ?
C25 C24 P1 124.9(2) . . ?
C29 C24 P1 117.4(2) . . ?
C29 C24 C25 117.5(3) . . ?
C13 C12 P1 123.1(2) . . ?
C17 C12 P1 118.7(2) . . ?
C17 C12 C13 118.2(3) . . ?
C41 C40 C39 120.4(3) . . ?
C31 C32 O1 119.6(3) . . ?
C31 C32 C33 124.3(3) . . ?
C33 C32 O1 116.1(2) . . ?
O1 C29 C28 119.2(3) . . ?
C24 C29 O1 116.3(2) . . ?
C24 C29 C28 124.5(3) . . ?
C35 C34 C33 119.9(3) . . ?
C40 C39 P2 121.8(2) . . ?
C44 C39 P2 118.5(2) . . ?
C44 C39 C40 119.7(3) . . ?
C32 C33 P2 118.1(2) . . ?
C32 C33 C34 116.7(3) . . ?
C34 C33 P2 124.7(2) . . ?
C26 C27 C28 121.5(3) . . ?
C47 C46 C45 120.9(3) . . ?
C42 C41 C40 119.4(3) . . ?
C45 C50 C49 120.5(3) . . ?
C29 C28 C27 115.9(3) . . ?
C29 C28 C30 117.8(3) . . ?
C27 C28 C30 126.4(3) . . ?
C35 C36 C31 119.9(3) . . ?
C20 C19 C18 120.1(3) . . ?
N2 C11 C10 122.3(3) . . ?
C34 C35 C36 121.7(3) . . ?
C39 C44 C43 119.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C27 C26 C25 120.9(3) . . ?
N2 C7 C6 117.1(3) . . ?
N2 C7 C8 121.1(3) . . ?
C8 C7 C6 121.8(3) . . ?
C48 C49 C50 120.3(3) . . ?
N1 C6 C7 116.1(3) . . ?
N1 C6 C5 119.9(4) . . ?
C5 C6 C7 123.9(4) . . ?
C42 C43 C44 120.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
C46 C47 C48 120.0(3) . . ?
N1 C2 C1 117.0(3) . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 C1 121.8(4) . . ?
C49 C48 C47 119.6(3) . . ?
C22 C23 C18 121.0(3) . . ?
C31 C30 C37 108.2(3) . . ?
C28 C30 C31 106.3(3) . . ?
C28 C30 C38 112.0(3) . . ?
C28 C30 C37 108.9(3) . . ?
C38 C30 C31 112.0(3) . . ?
C38 C30 C37 109.4(3) . . ?
C21 C20 C19 120.4(3) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C14 C13 119.8(3) . . ?
C16 C17 C12 120.4(3) . . ?
C9 C8 C7 119.2(4) . . ?
C4 C5 C6 118.2(4) . . ?
C23 C22 C21 120.3(4) . . ?
C20 C21 C22 119.6(3) . . ?
C4 C3 C2 118.7(4) . . ?
C16 C15 C14 119.9(3) . . ?
C11 C10 C9 118.4(4) . . ?
C8 C9 C10 119.9(4) . . ?
C3 C4 C5 121.6(4) . . ?
F1 B1 F2 111.3(4) . . ?
F1 B1 F3 113.1(4) . . ?
F1 B1 F4 108.3(4) . . ?
F2 B1 F4 107.0(5) . . ?
F3 B1 F2 108.7(4) . . ?
F3 B1 F4 108.2(4) . . ?
F6 B1 F5 110.0(4) . . ?
F6 B1 F7 110.5(4) . . ?
F6 B1 F8 111.4(4) . . ?
F7 B1 F5 109.2(4) . . ?
F8 B1 F5 109.4(4) . . ?
F8 B1 F7 106.3(4) . . ?

_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 0.073 0.000 0.000 578.5 183.4 'C1H2Cl2 , C4H10O1'

_olex2_date_sample_data_collection 2020-02-15
_olex2_date_sample_submission    2020-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM041_150K
_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_mem066_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081389'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 Cu N2 O P2, C32 H12 B F24'
_chemical_formula_sum            'C80 H52 B Cu F24 N2 O P2'
_chemical_formula_weight         1649.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.4775(10)
_cell_length_b                   13.7430(11)
_cell_length_c                   20.8898(16)
_cell_angle_alpha                89.276(3)
_cell_angle_beta                 76.079(3)
_cell_angle_gamma                85.590(3)
_cell_volume                     3744.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.013
_cell_measurement_theta_min      3.902
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.8720.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and cyclohexane  by solvent layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34371
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.381
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12292
_reflns_number_total             13675
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         13675
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.118
_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)+(0.0805P)²+8.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          
;
some CF3 were orientationally disordered: 
2 of them have orientations with 50-50 occupancies
1 has 3 orientations with 0.33 occupancy each
SADI restraints were used to deal with these disordered groups
;
_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. Restrained distances
 C75-F22 \\sim C75-F23 \\sim C75-F24 \\sim F22-F23 \\sim F22-F24 \\sim F23-F24
 with sigma of 0.04
 C80-C75 \\sim C80-F22 \\sim C80-F23 \\sim C80-F24
 with sigma of 0.02
 F16-F17 \\sim F16-F19 \\sim F17-F19
 with sigma of 0.04
 C71-F16 \\sim C71-C69 \\sim C71-F17 \\sim C71-F19
 with sigma of 0.02
 C61-F18 \\sim C61-F20 \\sim C61-F21 \\sim F18-F20 \\sim F18-F21 \\sim F20-F21
 with sigma of 0.04
 C63-C61 \\sim C63-F18 \\sim C63-F20 \\sim C63-F21
 with sigma of 0.02
 F25-F26 \\sim F25-F27 \\sim F26-F27
 with sigma of 0.04
 C80-C75 \\sim C80-F25 \\sim C80-F26 \\sim C80-F27
 with sigma of 0.02
 F28-F29 \\sim F28-F30 \\sim F29-F30
 with sigma of 0.04
 C71-C69 \\sim C71-F28 \\sim C71-F29 \\sim C71-F30
 with sigma of 0.02
 F31-F32 \\sim F31-F33 \\sim F32-F33
 with sigma of 0.04
 C63-C61 \\sim C63-F31 \\sim C63-F32 \\sim C63-F33
 with sigma of 0.02
 F1-C63 \\sim F2-C63
 with sigma of 0.02
 F0AA-F2 \\sim F1AA-F1 \\sim F0AA-F2 \\sim F1AA-F1
 with sigma of 0.02
 F3-C63 \\sim F1-C63 \\sim F2-C63
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F22) = Uanis(F23) = Uanis(F24) = Uanis(F25) = Uanis(F26) = Uanis(F27)
Uanis(F16) = Uanis(F17) = Uanis(F19) = Uanis(F28) = Uanis(F29) = Uanis(F30)
Uanis(F18) = Uanis(F20) = Uanis(F21) = Uanis(F31) = Uanis(F32) = Uanis(F33)
Uanis(F18) = Uanis(F20) = Uanis(F21) = Uanis(F31) = Uanis(F32) = Uanis(F33) =
Uanis(F2) = Uanis(F1) = Uanis(F3)
4. Others
 Fixed Sof: F16(0.5) F17(0.5) F18(0.33333) F19(0.5) F20(0.33333) F21(0.33333)
 F22(0.5) F23(0.5) F24(0.5) F25(0.5) F26(0.5) F27(0.5) F28(0.5) F29(0.5)
 F30(0.5) F31(0.33333) F32(0.33333) F33(0.33333) F2(0.33333) F1(0.33333)
 F3(0.33333)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C50(H50), C74(H74), C54(H54), C78(H78), C66(H66), C18(H18),
 C58(H58), C3(H3), C70(H70), C30(H30), C62(H62), C38(H38), C52(H52), C44(H44),
 C60(H60), C76(H76), C36(H36), C42(H42), C27(H27), C20(H20), C15(H15), C24(H24),
  C17(H17), C5(H5), C16(H16), C4(H4), C33(H33), C29(H29), C23(H23), C48(H48),
 C34(H34), C21(H21), C45(H45), C39(H39), C40(H40), C35(H35), C68(H68), C46(H46),
  C28(H28), C22(H22), C41(H41), C10(H10), C8(H8), C47(H47), C9(H9)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.30917(3) 1.13969(3) 0.72608(2) 0.02036(12) Uani 1 1 d . . . . .
P1 P -0.27464(5) 1.12371(5) 0.61670(3) 0.02010(16) Uani 1 1 d . . . . .
P2 P -0.46708(5) 1.09163(5) 0.78362(3) 0.02050(16) Uani 1 1 d . . . . .
F0AA F -0.00047(16) 0.28270(15) 0.91475(12) 0.0451(5) Uani 1 1 d D . . . .
O1 O -0.40394(15) 0.96875(15) 0.65899(10) 0.0246(4) Uani 1 1 d . . . . .
F1AA F -0.08802(17) 0.39846(16) 0.97301(11) 0.0490(6) Uani 1 1 d D . . . .
F2AA F 0.1987(2) 0.94285(18) 0.63751(11) 0.0603(7) Uani 1 1 d . . . . .
F4 F 0.2001(2) 1.05723(16) 0.70427(11) 0.0521(6) Uani 1 1 d . . . . .
F5 F 0.05892(18) 0.8996(2) 0.97300(10) 0.0528(6) Uani 1 1 d . . . . .
F6 F 0.41794(19) 0.71557(19) 0.59452(13) 0.0584(7) Uani 1 1 d . . . . .
N1 N -0.21579(18) 1.08089(17) 0.78439(11) 0.0207(5) Uani 1 1 d . . . . .
F7 F -0.1333(2) 0.6186(2) 0.60125(12) 0.0642(8) Uani 1 1 d . . . . .
F8 F -0.2394(2) 0.7375(2) 0.63668(13) 0.0662(8) Uani 1 1 d . . . . .
N2 N -0.29272(19) 1.26550(17) 0.77645(12) 0.0237(5) Uani 1 1 d . . . . .
F9 F 0.0577(2) 1.0150(2) 0.68984(15) 0.0705(9) Uani 1 1 d . . . . .
F10 F 0.0354(2) 0.3215(2) 1.00488(14) 0.0725(9) Uani 1 1 d . . . . .
F11 F 0.2063(2) 0.8300(2) 0.95524(13) 0.0762(9) Uani 1 1 d . . . . .
F12 F 0.1870(3) 0.9802(2) 0.93295(13) 0.0965(13) Uani 1 1 d . . . . .
F13 F 0.4641(2) 0.5951(2) 0.53025(13) 0.0760(9) Uani 1 1 d . . . . .
F14 F -0.2843(3) 0.5943(3) 0.65650(16) 0.0909(12) Uani 1 1 d . . . . .
C13 C -0.1930(2) 1.0194(2) 0.57596(14) 0.0222(6) Uani 1 1 d . . . . .
C37 C -0.4605(2) 1.1020(2) 0.86968(14) 0.0253(6) Uani 1 1 d . . . . .
F15 F 0.4941(2) 0.5941(3) 0.62790(19) 0.0881(11) Uani 1 1 d . . . . .
C73 C 0.1146(2) 0.5558(2) 0.83180(14) 0.0243(6) Uani 1 1 d . . . . .
C2 C -0.1822(2) 0.9865(2) 0.78756(14) 0.0235(6) Uani 1 1 d . . . . .
C26 C -0.4537(2) 1.0347(2) 0.62420(14) 0.0260(6) Uani 1 1 d . . . . .
C32 C -0.4627(2) 0.9198(2) 0.71197(15) 0.0245(6) Uani 1 1 d . . . . .
C43 C -0.5892(2) 1.1591(2) 0.78326(15) 0.0255(6) Uani 1 1 d . . . . .
C6 C -0.1967(2) 1.1458(2) 0.82741(14) 0.0239(6) Uani 1 1 d . . . . .
C59 C -0.1727(2) 0.6504(2) 0.71623(16) 0.0266(6) Uani 1 1 d . . . . .
C51 C 0.1427(2) 0.9082(2) 0.75085(15) 0.0254(6) Uani 1 1 d . . . . .
F16 F 0.1347(5) 0.3858(5) 0.5418(3) 0.0674(7) Uani 0.5 1 d D . P A 1
C14 C -0.1001(2) 0.9972(2) 0.59248(15) 0.0271(6) Uani 1 1 d . . . . .
H14 H -0.080767 1.036106 0.624053 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1225(2) 0.8127(2) 0.73977(14) 0.0240(6) Uani 1 1 d . . . . .
H50 H 0.114354 0.795499 0.697533 0.029 Uiso 1 1 calc R . . . .
C65 C 0.1633(2) 0.5842(2) 0.70607(14) 0.0237(6) Uani 1 1 d . . . . .
C25 C -0.3966(2) 1.1115(2) 0.59532(14) 0.0249(6) Uani 1 1 d . . . . .
C11 C -0.3371(2) 1.3555(2) 0.77231(17) 0.0316(7) Uani 1 1 d . . . . .
C19 C -0.2164(2) 1.2242(2) 0.56672(15) 0.0244(6) Uani 1 1 d . . . . .
C53 C 0.1419(2) 0.8684(2) 0.86189(15) 0.0264(6) Uani 1 1 d . . . . .
C31 C -0.4963(2) 0.9653(2) 0.77340(15) 0.0237(6) Uani 1 1 d . . . . .
C74 C 0.2129(2) 0.5547(2) 0.84351(15) 0.0263(6) Uani 1 1 d . . . . .
H74 H 0.259703 0.597568 0.818913 0.032 Uiso 1 1 calc R . . . .
C54 C 0.1224(2) 0.7732(2) 0.85057(15) 0.0248(6) Uani 1 1 d . . . . .
H54 H 0.114625 0.728137 0.885963 0.030 Uiso 1 1 calc R . . . .
C78 C 0.0498(2) 0.4903(2) 0.86840(15) 0.0247(6) Uani 1 1 d . . . . .
H78 H -0.017198 0.487611 0.861647 0.030 Uiso 1 1 calc R . . . .
C77 C 0.0808(2) 0.4284(2) 0.91497(15) 0.0252(6) Uani 1 1 d . . . . .
C66 C 0.2581(2) 0.6198(2) 0.67691(15) 0.0259(6) Uani 1 1 d . . . . .
H66 H 0.277808 0.675878 0.695414 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2196(2) 0.9627(2) 0.52911(17) 0.0315(7) Uani 1 1 d . . . . .
H18 H -0.282972 0.977377 0.517384 0.038 Uiso 1 1 calc R . . . .
C56 C 0.1493(3) 0.9811(2) 0.69646(17) 0.0335(7) Uani 1 1 d . . . . .
C58 C -0.0687(2) 0.6350(2) 0.71584(16) 0.0258(6) Uani 1 1 d . . . . .
H58 H -0.020262 0.621789 0.675081 0.031 Uiso 1 1 calc R . . . .
C57 C -0.0340(2) 0.6384(2) 0.77358(15) 0.0242(6) Uani 1 1 d . . . . .
C1 C -0.2107(3) 0.9152(2) 0.74299(16) 0.0300(7) Uani 1 1 d . . . . .
H1A H -0.267902 0.879714 0.767857 0.045 Uiso 1 1 calc GR . . . .
H1B H -0.151739 0.868950 0.725310 0.045 Uiso 1 1 calc GR . . . .
H1C H -0.231378 0.950256 0.706549 0.045 Uiso 1 1 calc GR . . . .
C3 C -0.1256(2) 0.9550(2) 0.83280(16) 0.0312(7) Uani 1 1 d . . . . .
H3 H -0.101210 0.888394 0.833768 0.037 Uiso 1 1 calc R . . . .
C70 C 0.1401(2) 0.5001(2) 0.67707(16) 0.0271(6) Uani 1 1 d . . . . .
H70 H 0.077355 0.472227 0.696006 0.033 Uiso 1 1 calc R . . . .
C30 C -0.4415(2) 1.1789(3) 0.55822(16) 0.0324(7) Uani 1 1 d . . . . .
H30 H -0.404625 1.231916 0.538040 0.039 Uiso 1 1 calc R . . . .
C62 C -0.1092(2) 0.6607(2) 0.83180(16) 0.0270(6) Uani 1 1 d . . . . .
H62 H -0.088772 0.665218 0.872072 0.032 Uiso 1 1 calc R . . . .
C38 C -0.4107(2) 1.0296(3) 0.89999(16) 0.0321(7) Uani 1 1 d . . . . .
H38 H -0.391290 0.967441 0.879485 0.039 Uiso 1 1 calc R . . . .
C52 C 0.1537(2) 0.9373(2) 0.81229(15) 0.0266(6) Uani 1 1 d . . . . .
H52 H 0.168745 1.001925 0.819816 0.032 Uiso 1 1 calc R . . . .
C44 C -0.6763(2) 1.1497(2) 0.83419(18) 0.0332(7) Uani 1 1 d . . . . .
H44 H -0.672850 1.106565 0.869642 0.040 Uiso 1 1 calc R . . . .
C60 C -0.2456(2) 0.6709(2) 0.77453(17) 0.0293(7) Uani 1 1 d . . . . .
H60 H -0.316275 0.680864 0.774860 0.035 Uiso 1 1 calc R . . . .
C7 C -0.2411(2) 1.2470(2) 0.82399(16) 0.0273(6) Uani 1 1 d . . . . .
C76 C 0.1778(3) 0.4294(2) 0.92605(15) 0.0281(6) Uani 1 1 d . . . . .
H76 H 0.198314 0.387351 0.957752 0.034 Uiso 1 1 calc R . . . .
C79 C 0.0079(3) 0.3586(2) 0.95208(16) 0.0324(7) Uani 1 1 d . . . . .
C49 C 0.1138(2) 0.7412(2) 0.78896(14) 0.0226(6) Uani 1 1 d . . . . .
C75 C 0.2452(2) 0.4938(2) 0.88941(16) 0.0281(6) Uani 1 1 d D . . . .
C36 C -0.5517(2) 0.9110(2) 0.82512(16) 0.0295(7) Uani 1 1 d . . . . .
H36 H -0.576900 0.940435 0.867400 0.035 Uiso 1 1 calc R . . . .
C42 C -0.4882(3) 1.1931(3) 0.90038(16) 0.0334(7) Uani 1 1 d . . . . .
H42 H -0.521771 1.243358 0.879893 0.040 Uiso 1 1 calc R . . . .
C69 C 0.2059(3) 0.4558(2) 0.62135(17) 0.0314(7) Uani 1 1 d D . . . .
C61 C -0.2130(2) 0.6765(2) 0.83252(16) 0.0305(7) Uani 1 1 d D . . . .
C27 C -0.5518(3) 1.0242(3) 0.61694(16) 0.0338(7) Uani 1 1 d . . . . .
H27 H -0.588887 0.970997 0.636665 0.041 Uiso 1 1 calc R . . . .
C20 C -0.1776(3) 1.2962(2) 0.59804(17) 0.0328(7) Uani 1 1 d . . . . .
H20 H -0.185920 1.294501 0.644497 0.039 Uiso 1 1 calc R . . . .
C15 C -0.0353(3) 0.9183(3) 0.56312(17) 0.0334(7) Uani 1 1 d . . . . .
H15 H 0.027961 0.903159 0.574818 0.040 Uiso 1 1 calc R . . . .
C24 C -0.2024(2) 1.2274(3) 0.49807(16) 0.0305(7) Uani 1 1 d . . . . .
H24 H -0.227432 1.178251 0.475837 0.037 Uiso 1 1 calc R . . . .
C67 C 0.3246(2) 0.5756(2) 0.62152(16) 0.0293(7) Uani 1 1 d . . . . .
C55 C 0.1488(3) 0.8959(3) 0.92979(16) 0.0343(7) Uani 1 1 d . . . . .
C17 C -0.1540(3) 0.8845(3) 0.49932(18) 0.0382(8) Uani 1 1 d . . . . .
H17 H -0.172061 0.846617 0.466710 0.046 Uiso 1 1 calc R . . . .
C5 C -0.1413(3) 1.1179(3) 0.87376(16) 0.0329(7) Uani 1 1 d . . . . .
H5 H -0.128300 1.164499 0.903357 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0628(3) 0.8618(2) 0.51695(18) 0.0353(7) Uani 1 1 d . . . . .
H16 H -0.018866 0.807310 0.497322 0.042 Uiso 1 1 calc R . . . .
C64 C -0.2069(3) 0.6485(3) 0.65291(19) 0.0358(7) Uani 1 1 d . . . . .
C4 C -0.1055(3) 1.0213(3) 0.87599(17) 0.0364(8) Uani 1 1 d . . . . .
H4 H -0.067326 1.000753 0.907136 0.044 Uiso 1 1 calc R . . . .
C33 C -0.4805(3) 0.8235(2) 0.70207(17) 0.0319(7) Uani 1 1 d . . . . .
H33 H -0.456089 0.793808 0.659807 0.038 Uiso 1 1 calc R . . . .
C29 C -0.5402(3) 1.1691(3) 0.55055(18) 0.0417(9) Uani 1 1 d . . . . .
H29 H -0.570011 1.214924 0.524846 0.050 Uiso 1 1 calc R . . . .
C23 C -0.1520(3) 1.3024(3) 0.46283(18) 0.0406(9) Uani 1 1 d . . . . .
H23 H -0.143225 1.304908 0.416343 0.049 Uiso 1 1 calc R . . . .
C48 C -0.5958(3) 1.2207(3) 0.73139(17) 0.0365(8) Uani 1 1 d . . . . .
H48 H -0.537552 1.226579 0.695855 0.044 Uiso 1 1 calc R . . . .
C34 C -0.5343(3) 0.7713(2) 0.75438(19) 0.0367(8) Uani 1 1 d . . . . .
H34 H -0.546298 0.705226 0.748122 0.044 Uiso 1 1 calc R . . . .
C21 C -0.1268(3) 1.3707(3) 0.5616(2) 0.0435(9) Uani 1 1 d . . . . .
H21 H -0.100522 1.419546 0.583214 0.052 Uiso 1 1 calc R . . . .
C80 C 0.3481(3) 0.4987(3) 0.90073(18) 0.0383(8) Uani 1 1 d D . . . .
C45 C -0.7678(3) 1.2026(3) 0.8335(2) 0.0434(9) Uani 1 1 d . . . . .
H45 H -0.826805 1.195999 0.868329 0.052 Uiso 1 1 calc R . . . .
F17 F 0.0993(5) 0.3209(4) 0.6363(3) 0.0674(7) Uani 0.5 1 d D . P A 1
F18 F -0.3181(7) 0.7973(5) 0.8976(4) 0.0516(7) Uani 0.3333 1 d D . P B 1
B1 B 0.0880(3) 0.6295(2) 0.77474(16) 0.0229(6) Uani 1 1 d . . . . .
C39 C -0.3892(3) 1.0482(3) 0.96077(17) 0.0423(9) Uani 1 1 d . . . . .
H39 H -0.355528 0.998628 0.981683 0.051 Uiso 1 1 calc R . . . .
C40 C -0.4170(3) 1.1387(4) 0.99029(17) 0.0483(10) Uani 1 1 d . . . . .
H40 H -0.401605 1.151411 1.031308 0.058 Uiso 1 1 calc R . . . .
C35 C -0.5707(3) 0.8147(3) 0.81578(18) 0.0352(7) Uani 1 1 d . . . . .
H35 H -0.608529 0.778965 0.851434 0.042 Uiso 1 1 calc R . . . .
C68 C 0.2991(3) 0.4936(2) 0.59299(17) 0.0329(7) Uani 1 1 d . . . . .
H68 H 0.344171 0.463992 0.554996 0.039 Uiso 1 1 calc R . . . .
C46 C -0.7727(3) 1.2652(3) 0.7817(2) 0.0482(10) Uani 1 1 d . . . . .
H46 H -0.835046 1.302167 0.781153 0.058 Uiso 1 1 calc R . . . .
C12 C -0.3957(3) 1.3744(3) 0.7204(2) 0.0422(8) Uani 1 1 d . . . . .
H12A H -0.381884 1.319160 0.689466 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.374299 1.434003 0.696517 0.063 Uiso 1 1 calc GR . . . .
H12C H -0.469222 1.382307 0.741198 0.063 Uiso 1 1 calc GR . . . .
C63 C -0.2897(2) 0.7023(2) 0.89460(17) 0.0367(8) Uani 1 1 d D . . . .
C28 C -0.5948(3) 1.0927(3) 0.58033(18) 0.0414(9) Uani 1 1 d . . . . .
H28 H -0.662524 1.087174 0.575625 0.050 Uiso 1 1 calc R . . . .
C71 C 0.1757(3) 0.3691(2) 0.59138(18) 0.0380(8) Uani 1 1 d D . . . .
C22 C -0.1144(3) 1.3739(3) 0.4944(2) 0.0452(9) Uani 1 1 d . . . . .
H22 H -0.079946 1.425099 0.469719 0.054 Uiso 1 1 calc R . . . .
C41 C -0.4666(3) 1.2104(3) 0.96072(18) 0.0449(9) Uani 1 1 d . . . . .
H41 H -0.486374 1.272183 0.981699 0.054 Uiso 1 1 calc R . . . .
C10 C -0.3307(3) 1.4292(3) 0.8159(2) 0.0462(9) Uani 1 1 d . . . . .
H10 H -0.362367 1.492548 0.812136 0.055 Uiso 1 1 calc R . . . .
C72 C 0.4250(3) 0.6179(3) 0.59342(19) 0.0434(9) Uani 1 1 d . . . . .
C8 C -0.2331(3) 1.3184(3) 0.8687(2) 0.0460(9) Uani 1 1 d . . . . .
H8 H -0.196692 1.303950 0.901750 0.055 Uiso 1 1 calc R . . . .
F19 F 0.2480(5) 0.2973(4) 0.5795(3) 0.0674(7) Uani 0.5 1 d D . P A 1
C47 C -0.6875(3) 1.2739(3) 0.7311(2) 0.0509(10) Uani 1 1 d . . . . .
H47 H -0.691334 1.316802 0.695623 0.061 Uiso 1 1 calc R . . . .
F20 F -0.2620(6) 0.6706(7) 0.9477(3) 0.0516(7) Uani 0.3333 1 d D . P B 1
F21 F -0.3799(5) 0.6543(6) 0.8956(4) 0.0516(7) Uani 0.3333 1 d D . P B 1
C9 C -0.2789(4) 1.4107(3) 0.8641(2) 0.0573(12) Uani 1 1 d . . . . .
H9 H -0.274483 1.460766 0.894000 0.069 Uiso 1 1 calc R . . . .
F22 F 0.3801(5) 0.4279(5) 0.9352(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F23 F 0.4179(5) 0.5214(5) 0.8465(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F24 F 0.3514(4) 0.5774(5) 0.9403(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F25 F 0.4038(5) 0.5664(5) 0.8682(4) 0.0791(9) Uani 0.5 1 d D . P C 2
F26 F 0.3441(4) 0.5273(5) 0.9644(3) 0.0791(9) Uani 0.5 1 d D . P C 2
F27 F 0.3991(5) 0.4128(5) 0.8983(4) 0.0791(9) Uani 0.5 1 d D . P C 2
F28 F 0.1585(5) 0.2959(4) 0.6308(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F29 F 0.2517(4) 0.3318(4) 0.5386(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F30 F 0.0957(5) 0.3892(5) 0.5663(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F31 F -0.2471(5) 0.7347(6) 0.9460(3) 0.0516(7) Uani 0.3333 1 d D . P B 2
F32 F -0.3496(6) 0.6349(5) 0.9224(4) 0.0516(7) Uani 0.3333 1 d D . P B 2
F33 F -0.3559(6) 0.7786(6) 0.8920(4) 0.0516(7) Uani 0.3333 1 d D . P B 2
F2 F -0.2866(6) 0.6372(5) 0.9418(4) 0.0516(7) Uani 0.3333 1 d D . P B 3
F1 F -0.2768(6) 0.7866(5) 0.9174(4) 0.0516(7) Uani 0.3333 1 d D . P B 3
F3 F -0.3871(5) 0.7022(6) 0.8886(3) 0.0516(7) Uani 0.3333 1 d D . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2296(8) . ?
Cu1 P2 2.3185(8) . ?
Cu1 N1 2.068(2) . ?
Cu1 N2 2.089(2) . ?
P1 C13 1.824(3) . ?
P1 C25 1.824(3) . ?
P1 C19 1.830(3) . ?
P2 C37 1.829(3) . ?
P2 C43 1.828(3) . ?
P2 C31 1.836(3) . ?
F0AA C79 1.338(4) . ?
O1 C26 1.386(4) . ?
O1 C32 1.395(4) . ?
F1AA C79 1.337(4) . ?
F2AA C56 1.343(4) . ?
F4 C56 1.326(4) . ?
F5 C55 1.323(4) . ?
F6 C72 1.339(5) . ?
N1 C2 1.347(4) . ?
N1 C6 1.355(4) . ?
F7 C64 1.323(4) . ?
F8 C64 1.334(4) . ?
N2 C11 1.343(4) . ?
N2 C7 1.355(4) . ?
F9 C56 1.324(4) . ?
F10 C79 1.329(4) . ?
F11 C55 1.334(4) . ?
F12 C55 1.312(4) . ?
F13 C72 1.329(4) . ?
F14 C64 1.315(4) . ?
C13 C14 1.387(4) . ?
C13 C18 1.388(4) . ?
C37 C38 1.389(5) . ?
C37 C42 1.397(5) . ?
F15 C72 1.328(5) . ?
C73 C74 1.403(4) . ?
C73 C78 1.393(4) . ?
C73 B1 1.642(4) . ?
C2 C1 1.493(4) . ?
C2 C3 1.395(4) . ?
C26 C25 1.399(5) . ?
C26 C27 1.386(4) . ?
C32 C31 1.393(4) . ?
C32 C33 1.390(4) . ?
C43 C44 1.395(5) . ?
C43 C48 1.382(5) . ?
C6 C7 1.479(4) . ?
C6 C5 1.391(4) . ?
C59 C58 1.399(4) . ?
C59 C60 1.385(5) . ?
C59 C64 1.503(5) . ?
C51 C50 1.393(4) . ?
C51 C56 1.496(4) . ?
C51 C52 1.394(4) . ?
F16 C71 1.297(7) . ?
C14 C15 1.388(5) . ?
C50 C49 1.404(4) . ?
C65 C66 1.398(4) . ?
C65 C70 1.403(4) . ?
C65 B1 1.643(4) . ?
C25 C30 1.395(4) . ?
C11 C12 1.497(5) . ?
C11 C10 1.392(5) . ?
C19 C20 1.394(5) . ?
C19 C24 1.402(4) . ?
C53 C54 1.388(4) . ?
C53 C52 1.383(4) . ?
C53 C55 1.499(4) . ?
C31 C36 1.400(4) . ?
C74 C75 1.390(4) . ?
C54 C49 1.399(4) . ?
C78 C77 1.403(4) . ?
C77 C76 1.382(5) . ?
C77 C79 1.499(4) . ?
C66 C67 1.396(4) . ?
C18 C17 1.389(5) . ?
C58 C57 1.397(4) . ?
C57 C62 1.403(4) . ?
C57 B1 1.645(4) . ?
C3 C4 1.376(5) . ?
C70 C69 1.396(5) . ?
C30 C29 1.394(5) . ?
C62 C61 1.396(5) . ?
C38 C39 1.400(5) . ?
C44 C45 1.386(5) . ?
C60 C61 1.389(5) . ?
C7 C8 1.391(5) . ?
C76 C75 1.402(5) . ?
C49 B1 1.646(4) . ?
C75 C80 1.469(4) . ?
C36 C35 1.392(5) . ?
C42 C41 1.387(5) . ?
C69 C68 1.391(5) . ?
C69 C71 1.481(4) . ?
C61 C63 1.479(4) . ?
C27 C28 1.385(5) . ?
C20 C21 1.390(5) . ?
C15 C16 1.380(5) . ?
C24 C23 1.384(5) . ?
C67 C68 1.384(5) . ?
C67 C72 1.498(5) . ?
C17 C16 1.379(5) . ?
C5 C4 1.381(5) . ?
C33 C34 1.383(5) . ?
C29 C28 1.383(6) . ?
C23 C22 1.383(6) . ?
C48 C47 1.388(5) . ?
C34 C35 1.383(5) . ?
C21 C22 1.372(6) . ?
C80 F22 1.311(7) . ?
C80 F23 1.338(7) . ?
C80 F24 1.380(7) . ?
C80 F25 1.318(7) . ?
C80 F26 1.379(7) . ?
C80 F27 1.315(7) . ?
C45 C46 1.385(6) . ?
F17 C71 1.415(7) . ?
F18 C63 1.330(8) . ?
C39 C40 1.379(6) . ?
C40 C41 1.372(6) . ?
C46 C47 1.372(6) . ?
C63 F20 1.313(8) . ?
C63 F21 1.422(8) . ?
C63 F31 1.425(8) . ?
C63 F32 1.312(7) . ?
C63 F33 1.334(7) . ?
C63 F2 1.329(8) . ?
C63 F1 1.299(8) . ?
C63 F3 1.348(8) . ?
C71 F19 1.313(6) . ?
C71 F28 1.291(7) . ?
C71 F29 1.385(7) . ?
C71 F30 1.318(7) . ?
C10 C9 1.367(6) . ?
C8 C9 1.380(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 115.91(3) . . ?
N1 Cu1 P1 124.41(7) . . ?
N1 Cu1 P2 100.75(7) . . ?
N1 Cu1 N2 80.45(10) . . ?
N2 Cu1 P1 125.12(7) . . ?
N2 Cu1 P2 103.14(7) . . ?
C13 P1 Cu1 120.19(9) . . ?
C13 P1 C25 103.81(14) . . ?
C13 P1 C19 100.87(13) . . ?
C25 P1 Cu1 106.77(10) . . ?
C25 P1 C19 105.94(14) . . ?
C19 P1 Cu1 117.73(10) . . ?
C37 P2 Cu1 102.85(10) . . ?
C37 P2 C31 105.50(14) . . ?
C43 P2 Cu1 123.76(11) . . ?
C43 P2 C37 102.59(14) . . ?
C43 P2 C31 101.83(13) . . ?
C31 P2 Cu1 118.06(10) . . ?
C26 O1 C32 118.6(2) . . ?
C2 N1 Cu1 127.0(2) . . ?
C2 N1 C6 119.1(3) . . ?
C6 N1 Cu1 113.57(19) . . ?
C11 N2 Cu1 127.7(2) . . ?
C11 N2 C7 119.0(3) . . ?
C7 N2 Cu1 112.78(19) . . ?
C14 C13 P1 118.1(2) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 P1 122.7(2) . . ?
C38 C37 P2 121.8(2) . . ?
C38 C37 C42 119.3(3) . . ?
C42 C37 P2 117.7(2) . . ?
C74 C73 B1 117.9(3) . . ?
C78 C73 C74 116.1(3) . . ?
C78 C73 B1 126.0(3) . . ?
N1 C2 C1 118.0(3) . . ?
N1 C2 C3 121.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
O1 C26 C25 115.2(3) . . ?
C27 C26 O1 122.6(3) . . ?
C27 C26 C25 122.1(3) . . ?
C31 C32 O1 120.2(3) . . ?
C33 C32 O1 117.8(3) . . ?
C33 C32 C31 121.9(3) . . ?
C44 C43 P2 121.4(2) . . ?
C48 C43 P2 119.5(2) . . ?
C48 C43 C44 119.1(3) . . ?
N1 C6 C7 116.4(3) . . ?
N1 C6 C5 121.8(3) . . ?
C5 C6 C7 121.9(3) . . ?
C58 C59 C64 120.5(3) . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 C64 118.7(3) . . ?
C50 C51 C56 119.3(3) . . ?
C50 C51 C52 121.0(3) . . ?
C52 C51 C56 119.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C51 C50 C49 122.2(3) . . ?
C66 C65 C70 115.9(3) . . ?
C66 C65 B1 122.9(3) . . ?
C70 C65 B1 120.8(3) . . ?
C26 C25 P1 117.1(2) . . ?
C30 C25 P1 124.6(3) . . ?
C30 C25 C26 117.9(3) . . ?
N2 C11 C12 118.4(3) . . ?
N2 C11 C10 121.1(3) . . ?
C10 C11 C12 120.5(3) . . ?
C20 C19 P1 118.1(2) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 P1 122.7(2) . . ?
C54 C53 C55 118.4(3) . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 C55 120.2(3) . . ?
C32 C31 P2 119.7(2) . . ?
C32 C31 C36 117.4(3) . . ?
C36 C31 P2 122.9(2) . . ?
C75 C74 C73 123.1(3) . . ?
C53 C54 C49 122.4(3) . . ?
C73 C78 C77 121.6(3) . . ?
C78 C77 C79 119.1(3) . . ?
C76 C77 C78 121.2(3) . . ?
C76 C77 C79 119.8(3) . . ?
C67 C66 C65 122.1(3) . . ?
C13 C18 C17 120.2(3) . . ?
F2AA C56 C51 112.3(3) . . ?
F4 C56 F2AA 105.1(3) . . ?
F4 C56 C51 113.4(3) . . ?
F9 C56 F2AA 105.9(3) . . ?
F9 C56 F4 107.4(3) . . ?
F9 C56 C51 112.2(3) . . ?
C57 C58 C59 122.0(3) . . ?
C58 C57 C62 116.1(3) . . ?
C58 C57 B1 123.6(3) . . ?
C62 C57 B1 120.0(3) . . ?
C4 C3 C2 119.3(3) . . ?
C69 C70 C65 122.3(3) . . ?
C29 C30 C25 120.5(3) . . ?
C61 C62 C57 122.2(3) . . ?
C37 C38 C39 119.9(3) . . ?
C53 C52 C51 117.5(3) . . ?
C45 C44 C43 120.5(3) . . ?
C59 C60 C61 118.4(3) . . ?
N2 C7 C6 116.4(3) . . ?
N2 C7 C8 121.8(3) . . ?
C8 C7 C6 121.7(3) . . ?
C77 C76 C75 118.5(3) . . ?
F0AA C79 C77 112.2(3) . . ?
F1AA C79 F0AA 104.5(3) . . ?
F1AA C79 C77 113.3(3) . . ?
F10 C79 F0AA 106.5(3) . . ?
F10 C79 F1AA 106.6(3) . . ?
F10 C79 C77 113.1(3) . . ?
C50 C49 B1 121.0(3) . . ?
C54 C49 C50 115.5(3) . . ?
C54 C49 B1 123.3(3) . . ?
C74 C75 C76 119.5(3) . . ?
C74 C75 C80 120.2(3) . . ?
C76 C75 C80 120.2(3) . . ?
C35 C36 C31 121.2(3) . . ?
C41 C42 C37 120.1(4) . . ?
C70 C69 C71 120.0(3) . . ?
C68 C69 C70 120.4(3) . . ?
C68 C69 C71 119.6(3) . . ?
C62 C61 C63 120.6(3) . . ?
C60 C61 C62 120.5(3) . . ?
C60 C61 C63 118.9(3) . . ?
C28 C27 C26 118.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C16 C15 C14 120.1(3) . . ?
C23 C24 C19 119.6(3) . . ?
C66 C67 C72 118.9(3) . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 C72 120.2(3) . . ?
F5 C55 F11 103.6(3) . . ?
F5 C55 C53 112.6(3) . . ?
F11 C55 C53 112.5(3) . . ?
F12 C55 F5 106.9(3) . . ?
F12 C55 F11 106.5(3) . . ?
F12 C55 C53 114.0(3) . . ?
C16 C17 C18 120.2(3) . . ?
C4 C5 C6 118.8(3) . . ?
C17 C16 C15 120.0(3) . . ?
F7 C64 F8 104.7(3) . . ?
F7 C64 C59 113.9(3) . . ?
F8 C64 C59 111.4(3) . . ?
F14 C64 F7 107.9(3) . . ?
F14 C64 F8 105.5(3) . . ?
F14 C64 C59 112.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C34 C33 C32 119.3(3) . . ?
C28 C29 C30 120.1(3) . . ?
C22 C23 C24 120.8(3) . . ?
C43 C48 C47 120.1(4) . . ?
C33 C34 C35 120.3(3) . . ?
C22 C21 C20 120.4(4) . . ?
F22 C80 C75 116.7(4) . . ?
F22 C80 F23 114.0(5) . . ?
F22 C80 F24 99.9(5) . . ?
F23 C80 C75 113.2(4) . . ?
F23 C80 F24 99.8(5) . . ?
F24 C80 C75 111.1(4) . . ?
F25 C80 C75 116.5(4) . . ?
F25 C80 F26 99.5(5) . . ?
F26 C80 C75 111.7(4) . . ?
F27 C80 C75 113.1(4) . . ?
F27 C80 F25 113.0(5) . . ?
F27 C80 F26 100.9(5) . . ?
C46 C45 C44 119.7(4) . . ?
C73 B1 C65 103.6(2) . . ?
C73 B1 C57 113.6(2) . . ?
C73 B1 C49 109.8(2) . . ?
C65 B1 C57 113.2(2) . . ?
C65 B1 C49 111.8(2) . . ?
C57 B1 C49 105.0(2) . . ?
C40 C39 C38 120.0(4) . . ?
C41 C40 C39 120.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
C67 C68 C69 118.3(3) . . ?
C47 C46 C45 120.0(3) . . ?
F18 C63 C61 111.2(4) . . ?
F18 C63 F21 105.8(5) . . ?
F20 C63 C61 113.8(4) . . ?
F20 C63 F18 112.6(6) . . ?
F20 C63 F21 104.1(5) . . ?
F21 C63 C61 108.7(4) . . ?
F31 C63 C61 114.1(4) . . ?
F32 C63 C61 117.7(4) . . ?
F32 C63 F31 104.2(5) . . ?
F32 C63 F33 102.9(5) . . ?
F33 C63 C61 116.1(4) . . ?
F33 C63 F31 99.4(5) . . ?
F2 C63 C61 112.4(4) . . ?
F2 C63 F3 102.9(5) . . ?
F1 C63 C61 112.0(4) . . ?
F1 C63 F2 107.3(5) . . ?
F1 C63 F3 108.8(5) . . ?
F3 C63 C61 113.0(4) . . ?
C29 C28 C27 120.7(3) . . ?
F16 C71 C69 116.0(4) . . ?
F16 C71 F17 102.6(5) . . ?
F16 C71 F19 112.3(5) . . ?
F17 C71 C69 112.2(3) . . ?
F19 C71 C69 113.2(3) . . ?
F19 C71 F17 98.8(4) . . ?
F28 C71 C69 114.1(4) . . ?
F28 C71 F29 103.8(4) . . ?
F28 C71 F30 109.0(5) . . ?
F29 C71 C69 112.4(4) . . ?
F30 C71 C69 112.5(4) . . ?
F30 C71 F29 104.2(4) . . ?
C21 C22 C23 119.8(3) . . ?
C40 C41 C42 120.3(4) . . ?
C9 C10 C11 120.1(3) . . ?
F6 C72 C67 113.0(3) . . ?
F13 C72 F6 104.1(3) . . ?
F13 C72 C67 113.2(3) . . ?
F15 C72 F6 103.4(3) . . ?
F15 C72 F13 109.7(4) . . ?
F15 C72 C67 112.7(3) . . ?
C9 C8 C7 118.8(4) . . ?
C46 C47 C48 120.6(4) . . ?
C10 C9 C8 119.2(4) . . ?

_olex2_date_sample_data_collection 2020-02-20
_olex2_date_sample_submission    2020-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM066_150K
_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_mem064_150k
_database_code_depnum_ccdc_archive 'CCDC 2081388'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer.unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cu N2 O P2, C32 H12 B F24'
_chemical_formula_sum            'C83 H56 B Cu F24 N2 O P2'
_chemical_formula_weight         1689.58
_chemical_absolute_configuration ad
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   10.7126(2)
_cell_length_b                   18.8554(4)
_cell_length_c                   19.4247(4)
_cell_angle_alpha                79.4640(10)
_cell_angle_beta                 89.642(2)
_cell_angle_gamma                74.7590(10)
_cell_volume                     3718.16(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    79421
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.01
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.2812
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 15 0.2449
-2 10 7 0.0556
-1 10 4 0.4997
2 -4 -15 0.2123
2 -10 3 0.3464
6 -30 -29 0.0716

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52347
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.699
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13290
_reflns_number_total             14623
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         14623
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.064
_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)+(0.1117P)²+3.5908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1760
_refine_special_details          
;
One CF3 group is disordered over 3 orientations.
;
_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. Restrained distances
 F9-F11 \\sim F9-F23 \\sim F11-F23
 with sigma of 0.04
 C59-F9 \\sim C59-C54 \\sim C59-F11 \\sim C59-F23
 with sigma of 0.02
 C59-C54 \\sim C59-F3 \\sim C59-F25 \\sim C59-F13
 with sigma of 0.02
 F3-F25 \\sim F3-F13 \\sim F25-F13
 with sigma of 0.04
 C59-F7 \\sim C59-F29 \\sim C59-F27 \\sim C59-C54
 with sigma of 0.02
 F7-F29 \\sim F29-F27
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F13) = Uanis(F11) = Uanis(F3) = Uanis(F23) = Uanis(F25) = Uanis(F9)
Uanis(F27) = Uanis(F11) = Uanis(F13) = Uanis(F29) = Uanis(F9) = Uanis(F25) =
Uanis(F7) = Uanis(F23) = Uanis(F3)
4. Others
 Fixed Sof: F9(0.5) F11(0.5) F23(0.5) F3(0.3) F25(0.3) F13(0.3) F27(0.2)
 F7(0.2) F29(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C77(H77), C81(H81), C69(H69), C53(H53), C20(H20), C57(H57), C24(H24),
 C73(H73), C61(H61), C37(H37), C79(H79), C38(H38), C33(H33), C39(H39), C32(H32),
  C14(H14), C55(H55), C65(H65), C18(H18), C34(H34), C63(H63), C41(H41),
 C23(H23), C45(H45), C71(H71), C22(H22), C47(H47), C49(H49), C21(H21), C51(H51),
  C48(H48), C2(H2), C17(H17), C42(H42), C4(H4), C9(H9), C15(H15), C16(H16),
 C50(H50), C7(H7), C8(H8), C43(H43), C44(H44), C3(H3)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46265(4) 0.19190(2) 0.77943(2) 0.02118(12) Uani 1 1 d . . . . .
P1 P 0.60907(6) 0.25956(3) 0.78686(3) 0.01882(15) Uani 1 1 d . . . . .
P2 P 0.32388(6) 0.19480(4) 0.86975(3) 0.02092(15) Uani 1 1 d . . . . .
O1 O 0.37627(17) 0.33803(10) 0.84089(9) 0.0219(4) Uani 1 1 d . . . . .
F1 F 0.60808(18) 0.39566(13) 0.48627(11) 0.0446(5) Uani 1 1 d . . . . .
F4 F 0.4720(2) 0.43303(13) 0.56122(10) 0.0483(5) Uani 1 1 d . . . . .
F6 F 0.5282(2) 0.31697(11) 0.55387(10) 0.0471(5) Uani 1 1 d . . . . .
F8 F 0.2593(2) 0.01188(11) 0.37161(14) 0.0563(6) Uani 1 1 d . . . . .
F10 F 0.0526(2) 0.57309(12) 0.32719(11) 0.0573(6) Uani 1 1 d . . . . .
F12 F -0.0546(2) 0.31324(16) 0.11308(12) 0.0579(6) Uani 1 1 d . . . . .
F14 F 0.7104(2) 0.26251(17) 0.16727(11) 0.0649(7) Uani 1 1 d . . . . .
N2 N 0.5294(2) 0.08126(13) 0.76102(13) 0.0273(5) Uani 1 1 d . . . . .
F16 F 0.5891(3) 0.04045(15) 0.47617(14) 0.0663(7) Uani 1 1 d . . . . .
F18 F 0.2535(3) 0.52982(13) 0.04646(12) 0.0625(7) Uani 1 1 d . . . . .
N1 N 0.3664(2) 0.20195(14) 0.68157(12) 0.0261(5) Uani 1 1 d . . . . .
F20 F 0.3693(4) 0.51846(16) 0.13737(12) 0.0871(11) Uani 1 1 d . . . . .
F22 F 0.0641(3) 0.01840(13) 0.39821(18) 0.0742(8) Uani 1 1 d . . . . .
F24 F 0.8600(3) 0.2332(2) 0.24722(12) 0.0777(9) Uani 1 1 d . . . . .
C26 C 0.4201(3) 0.38907(14) 0.79280(13) 0.0199(5) Uani 1 1 d . . . . .
F26 F 0.0460(3) 0.3317(2) 0.02052(12) 0.0887(11) Uani 1 1 d . . . . .
F28 F 0.1106(3) 0.05345(14) 0.29213(16) 0.0768(9) Uani 1 1 d . . . . .
C30 C 0.2433(2) 0.34910(15) 0.84305(13) 0.0208(5) Uani 1 1 d . . . . .
C77 C 0.3994(3) 0.34730(15) 0.41917(13) 0.0217(5) Uani 1 1 d . . . . .
H77 H 0.470940 0.304069 0.425969 0.026 Uiso 1 1 calc R U . . .
F30 F 0.1061(3) 0.22949(16) 0.09158(19) 0.0830(10) Uani 1 1 d . . . . .
F15 F 0.8168(3) 0.14976(18) 0.19854(16) 0.0810(9) Uani 1 1 d . . . . .
F2 F -0.0289(2) 0.51740(16) 0.41178(19) 0.0884(11) Uani 1 1 d . . . . .
C25 C 0.5370(3) 0.36068(14) 0.76402(13) 0.0204(5) Uani 1 1 d . . . . .
C76 C 0.3061(3) 0.35631(14) 0.36583(13) 0.0204(5) Uani 1 1 d . . . . .
C60 C 0.2602(3) 0.33025(15) 0.23708(14) 0.0225(5) Uani 1 1 d . . . . .
C52 C 0.2005(3) 0.24534(15) 0.35169(13) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.3467(3) 0.46317(14) 0.77589(13) 0.0218(5) Uani 1 1 d . . . . .
C19 C 0.6910(3) 0.24901(15) 0.87226(13) 0.0211(5) Uani 1 1 d . . . . .
C81 C 0.2051(3) 0.42200(16) 0.35808(14) 0.0242(5) Uani 1 1 d . . . . .
H81 H 0.141404 0.431986 0.321232 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2018(3) 0.28412(15) 0.86106(13) 0.0224(5) Uani 1 1 d . . . . .
C28 C 0.2203(3) 0.48738(15) 0.81256(14) 0.0249(6) Uani 1 1 d . . . . .
C78 C 0.3913(3) 0.39914(15) 0.46244(13) 0.0232(5) Uani 1 1 d . . . . .
F17 F 0.0847(3) 0.58872(16) 0.42988(18) 0.1013(13) Uani 1 1 d . . . . .
F9 F -0.1915(5) 0.2322(3) 0.4667(3) 0.0457(6) Uani 0.5 1 d D . P A 1
C68 C 0.4516(3) 0.23605(15) 0.32311(14) 0.0227(5) Uani 1 1 d . . . . .
C29 C 0.1611(3) 0.42076(15) 0.82906(13) 0.0227(5) Uani 1 1 d . . . . .
C69 C 0.5415(3) 0.24442(16) 0.27143(14) 0.0251(5) Uani 1 1 d . . . . .
H69 H 0.514656 0.281684 0.230432 0.030 Uiso 1 1 calc R U . . .
C53 C 0.0862(3) 0.27987(16) 0.38160(14) 0.0249(5) Uani 1 1 d . . . . .
H53 H 0.071104 0.330872 0.385598 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6495(3) 0.30048(16) 0.91670(15) 0.0271(6) Uani 1 1 d . . . . .
H20 H 0.579321 0.343465 0.901858 0.033 Uiso 1 1 calc R U . . .
C57 C 0.2139(3) 0.17067(16) 0.34668(15) 0.0274(6) Uani 1 1 d . . . . .
H57 H 0.288799 0.144791 0.326111 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7951(3) 0.18712(16) 0.89516(16) 0.0288(6) Uani 1 1 d . . . . .
H24 H 0.826142 0.152187 0.865323 0.035 Uiso 1 1 calc R U . . .
F19 F 0.4367(3) 0.45178(17) 0.05930(19) 0.0865(10) Uani 1 1 d . . . . .
C73 C 0.4979(3) 0.18110(15) 0.38273(15) 0.0253(5) Uani 1 1 d . . . . .
H73 H 0.440800 0.173948 0.419379 0.030 Uiso 1 1 calc R U . . .
C61 C 0.1814(3) 0.30375(16) 0.19684(14) 0.0259(6) Uani 1 1 d . . . . .
H61 H 0.148009 0.263554 0.218435 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3989(3) 0.51102(15) 0.72733(14) 0.0259(6) Uani 1 1 d . . . . .
H37 H 0.352181 0.562080 0.713693 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7448(3) 0.23837(15) 0.72997(14) 0.0223(5) Uani 1 1 d . . . . .
C79 C 0.2876(3) 0.46253(16) 0.45579(14) 0.0254(5) Uani 1 1 d . . . . .
H79 H 0.280376 0.497226 0.486404 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5171(3) 0.48518(16) 0.69892(14) 0.0269(6) Uani 1 1 d . . . . .
H38 H 0.551421 0.519064 0.667023 0.032 Uiso 1 1 calc R U . . .
C46 C 0.3993(3) 0.18198(16) 0.95700(14) 0.0247(5) Uani 1 1 d . . . . .
C33 C -0.0161(3) 0.36328(17) 0.85450(16) 0.0297(6) Uani 1 1 d . . . . .
H33 H -0.106339 0.368744 0.859112 0.036 Uiso 1 1 calc R U . . .
C40 C 0.2295(3) 0.12552(15) 0.88018(16) 0.0268(6) Uani 1 1 d . . . . .
C80 C 0.1947(3) 0.47319(16) 0.40246(14) 0.0262(6) Uani 1 1 d . . . . .
C39 C 0.5866(3) 0.41052(15) 0.71626(14) 0.0231(5) Uani 1 1 d . . . . .
H39 H 0.667227 0.393348 0.695893 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1218(3) 0.13254(16) 0.37064(16) 0.0303(6) Uani 1 1 d . . . . .
C83 C 0.4988(3) 0.38646(17) 0.51588(15) 0.0302(6) Uani 1 1 d . . . . .
C32 C 0.0687(3) 0.29254(16) 0.86695(14) 0.0260(6) Uani 1 1 d . . . . .
H32 H 0.036624 0.249705 0.879492 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7387(3) 0.19208(17) 0.68282(15) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.663338 0.175226 0.679131 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0119(3) 0.16744(18) 0.40162(15) 0.0308(6) Uani 1 1 d . . . . .
H55 H -0.049225 0.141085 0.419557 0.037 Uiso 1 1 calc R U . . .
C65 C 0.3059(3) 0.39005(16) 0.20172(14) 0.0250(5) Uani 1 1 d . . . . .
H65 H 0.358514 0.410726 0.227089 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6068(3) 0.02152(16) 0.80395(16) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.8548(3) 0.26416(17) 0.73443(16) 0.0296(6) Uani 1 1 d . . . . .
H18 H 0.859321 0.296242 0.766246 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4570(3) 0.06902(17) 0.71023(16) 0.0314(6) Uani 1 1 d . . . . .
C34 C 0.0291(3) 0.42670(16) 0.83524(15) 0.0274(6) Uani 1 1 d . . . . .
H34 H -0.030946 0.474752 0.826184 0.033 Uiso 1 1 calc R U . . .
C64 C 0.2764(3) 0.41990(17) 0.13084(15) 0.0290(6) Uani 1 1 d . . . . .
C62 C 0.1497(3) 0.33401(18) 0.12614(15) 0.0293(6) Uani 1 1 d . . . . .
C5 C 0.3832(3) 0.13596(18) 0.66073(15) 0.0302(6) Uani 1 1 d . . . . .
C70 C 0.6687(3) 0.19988(17) 0.27828(15) 0.0292(6) Uani 1 1 d . . . . .
C54 C -0.0063(3) 0.24207(17) 0.40571(14) 0.0283(6) Uani 1 1 d D . . . .
C72 C 0.6250(3) 0.13664(16) 0.38998(16) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.2972(3) 0.26487(18) 0.63908(15) 0.0291(6) Uani 1 1 d . . . . .
C63 C 0.1967(3) 0.39237(17) 0.09205(15) 0.0300(6) Uani 1 1 d . . . . .
H63 H 0.175294 0.412969 0.043864 0.036 Uiso 1 1 calc R U . . .
F5 F 0.6811(5) 0.11399(16) 0.50862(15) 0.1232(18) Uani 1 1 d . . . . .
C41 C 0.2024(3) 0.08794(17) 0.94522(17) 0.0337(7) Uani 1 1 d . . . . .
H41 H 0.227198 0.100978 0.987080 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8541(3) 0.17583(17) 0.96129(16) 0.0328(7) Uani 1 1 d . . . . .
H23 H 0.924424 0.132990 0.976410 0.039 Uiso 1 1 calc R U . . .
C45 C 0.1890(3) 0.1066(2) 0.81979(18) 0.0384(7) Uani 1 1 d . . . . .
H45 H 0.206440 0.131513 0.775153 0.046 Uiso 1 1 calc R U . . .
C71 C 0.7113(3) 0.14476(17) 0.33770(16) 0.0300(6) Uani 1 1 d . . . . .
H71 H 0.797498 0.113537 0.342235 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8111(3) 0.22659(19) 1.00530(16) 0.0341(7) Uani 1 1 d . . . . .
H22 H 0.850795 0.218248 1.050714 0.041 Uiso 1 1 calc R U . . .
C74 C 0.6689(3) 0.08171(18) 0.45726(18) 0.0368(7) Uani 1 1 d . . . . .
C47 C 0.3816(3) 0.23883(17) 0.99521(15) 0.0320(6) Uani 1 1 d . . . . .
H47 H 0.322353 0.285951 0.977820 0.038 Uiso 1 1 calc R U . . .
F21 F 0.7798(3) 0.0332(2) 0.4521(2) 0.1237(18) Uani 1 1 d . . . . .
B1 B 0.3050(3) 0.29189(17) 0.31922(16) 0.0217(6) Uani 1 1 d . . . . .
C59 C -0.1270(3) 0.28366(18) 0.43373(16) 0.0360(7) Uani 1 1 d D . . . .
C49 C 0.5357(3) 0.1593(2) 1.08458(17) 0.0416(8) Uani 1 1 d . . . . .
H49 H 0.584024 0.151934 1.127331 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7104(3) 0.28921(19) 0.98267(16) 0.0343(7) Uani 1 1 d . . . . .
H21 H 0.682234 0.324917 1.012089 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4849(3) 0.11291(18) 0.98386(17) 0.0358(7) Uani 1 1 d . . . . .
H51 H 0.498071 0.073356 0.958275 0.043 Uiso 1 1 calc R U . . .
C82 C 0.0784(3) 0.53880(18) 0.39343(17) 0.0368(7) Uani 1 1 d . . . . .
C48 C 0.4499(4) 0.2276(2) 1.05906(17) 0.0405(8) Uani 1 1 d . . . . .
H48 H 0.437206 0.267015 1.084830 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2783(3) 0.33647(18) 0.66431(17) 0.0349(7) Uani 1 1 d . . . . .
H12A H 0.229858 0.377821 0.628227 0.052 Uiso 1 1 calc R U . . .
H12B H 0.362818 0.344253 0.674168 0.052 Uiso 1 1 calc R U . . .
H12C H 0.229681 0.334642 0.707217 0.052 Uiso 1 1 calc R U . . .
C67 C 0.0617(3) 0.3030(2) 0.08763(16) 0.0384(7) Uani 1 1 d . . . . .
C2 C 0.2454(3) 0.2629(2) 0.57365(16) 0.0381(7) Uani 1 1 d . . . . .
H2 H 0.196278 0.307718 0.544710 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9580(3) 0.24257(19) 0.69199(19) 0.0391(7) Uani 1 1 d . . . . .
H17 H 1.032968 0.260029 0.694843 0.047 Uiso 1 1 calc R U . . .
C75 C 0.7624(3) 0.2126(2) 0.22308(18) 0.0414(8) Uani 1 1 d . . . . .
F11 F -0.2055(4) 0.3283(3) 0.3827(2) 0.0457(6) Uani 0.5 1 d D . P A 1
C36 C 0.2521(3) 0.50752(18) 0.88257(17) 0.0353(7) Uani 1 1 d . . . . .
H36A H 0.314284 0.464509 0.910845 0.053 Uiso 1 1 calc R U . . .
H36B H 0.172639 0.520632 0.908051 0.053 Uiso 1 1 calc R U . . .
H36C H 0.289785 0.550236 0.873344 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1396(3) 0.03182(19) 0.9490(2) 0.0419(8) Uani 1 1 d . . . . .
H42 H 0.123362 0.005790 0.993394 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3356(4) 0.1311(2) 0.59519(18) 0.0411(8) Uani 1 1 d . . . . .
H4 H 0.351084 0.084059 0.580962 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3341(4) 0.4796(2) 0.09430(17) 0.0416(8) Uani 1 1 d . . . . .
C35 C 0.1264(3) 0.55526(17) 0.76716(18) 0.0357(7) Uani 1 1 d . . . . .
H35A H 0.164482 0.597806 0.759989 0.054 Uiso 1 1 calc R U . . .
H35B H 0.044628 0.568258 0.790770 0.054 Uiso 1 1 calc R U . . .
H35C H 0.109947 0.543103 0.721701 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6054(4) -0.05106(18) 0.79954(19) 0.0422(8) Uani 1 1 d . . . . .
H9 H 0.660009 -0.092481 0.830292 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8424(4) 0.1702(2) 0.64094(18) 0.0413(8) Uani 1 1 d . . . . .
H15 H 0.838528 0.137939 0.609220 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9516(3) 0.1959(2) 0.6458(2) 0.0429(8) Uani 1 1 d . . . . .
H16 H 1.022455 0.181256 0.617176 0.051 Uiso 1 1 calc R U . . .
F23 F -0.1023(4) 0.3206(3) 0.4814(3) 0.0457(6) Uani 0.5 1 d D . P A 1
C50 C 0.5514(3) 0.1015(2) 1.04796(18) 0.0440(8) Uani 1 1 d . . . . .
H50 H 0.607694 0.053808 1.066598 0.053 Uiso 1 1 calc R U . . .
C58 C 0.1390(3) 0.05442(18) 0.3585(2) 0.0425(8) Uani 1 1 d . . . . .
C7 C 0.4509(4) -0.00235(19) 0.70432(18) 0.0420(8) Uani 1 1 d . . . . .
H7 H 0.396700 -0.009290 0.668999 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6966(4) 0.03695(19) 0.8545(2) 0.0445(8) Uani 1 1 d . . . . .
H11A H 0.713051 -0.002724 0.896275 0.067 Uiso 1 1 calc R U . . .
H11B H 0.657011 0.085243 0.867952 0.067 Uiso 1 1 calc R U . . .
H11C H 0.778485 0.038432 0.832281 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5246(4) -0.0626(2) 0.7504(2) 0.0475(9) Uani 1 1 d . . . . .
H8 H 0.519813 -0.111755 0.748454 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1007(3) 0.01378(19) 0.8886(2) 0.0463(9) Uani 1 1 d . . . . .
H43 H 0.058280 -0.024951 0.891405 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1229(4) 0.0514(2) 0.8241(2) 0.0492(9) Uani 1 1 d . . . . .
H44 H 0.093345 0.039914 0.782588 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2661(3) 0.1955(2) 0.55160(17) 0.0423(8) Uani 1 1 d . . . . .
H3 H 0.232922 0.193414 0.506992 0.051 Uiso 1 1 calc R U . . .
F3 F -0.1293(7) 0.3547(4) 0.4435(4) 0.0457(6) Uani 0.3 1 d D . P A 2
F25 F -0.1788(8) 0.2499(5) 0.4849(4) 0.0457(6) Uani 0.3 1 d D . P A 2
F13 F -0.2303(7) 0.3028(5) 0.3827(4) 0.0457(6) Uani 0.3 1 d D . P A 2
F27 F -0.1759(11) 0.3548(5) 0.3985(6) 0.0457(6) Uani 0.2 1 d D . P A 3
F7 F -0.0999(11) 0.2926(7) 0.5007(5) 0.0457(6) Uani 0.2 1 d D . P A 3
F29 F -0.2246(10) 0.2520(7) 0.4452(6) 0.0457(6) Uani 0.2 1 d D . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2872(7) . ?
Cu1 P2 2.2914(8) . ?
Cu1 N2 2.116(2) . ?
Cu1 N1 2.122(2) . ?
P1 C25 1.830(3) . ?
P1 C19 1.835(3) . ?
P1 C13 1.825(3) . ?
P2 C31 1.821(3) . ?
P2 C46 1.830(3) . ?
P2 C40 1.834(3) . ?
O1 C26 1.387(3) . ?
O1 C30 1.386(3) . ?
F1 C83 1.339(4) . ?
F4 C83 1.333(4) . ?
F6 C83 1.339(4) . ?
F8 C58 1.325(4) . ?
F10 C82 1.325(4) . ?
F12 C67 1.317(4) . ?
F14 C75 1.315(4) . ?
N2 C10 1.351(4) . ?
N2 C6 1.347(4) . ?
F16 C74 1.309(4) . ?
F18 C66 1.328(4) . ?
N1 C5 1.345(4) . ?
N1 C1 1.351(4) . ?
F20 C66 1.324(4) . ?
F22 C58 1.337(4) . ?
F24 C75 1.324(4) . ?
C26 C25 1.384(4) . ?
C26 C27 1.392(4) . ?
F26 C67 1.310(4) . ?
F28 C58 1.331(5) . ?
C30 C31 1.396(4) . ?
C30 C29 1.385(4) . ?
C77 H77 0.9500 . ?
C77 C76 1.400(4) . ?
C77 C78 1.387(4) . ?
F30 C67 1.331(5) . ?
F15 C75 1.345(5) . ?
F2 C82 1.340(5) . ?
C25 C39 1.402(4) . ?
C76 C81 1.399(4) . ?
C76 B1 1.645(4) . ?
C60 C61 1.395(4) . ?
C60 C65 1.409(4) . ?
C60 B1 1.644(4) . ?
C52 C53 1.404(4) . ?
C52 C57 1.399(4) . ?
C52 B1 1.651(4) . ?
C27 C28 1.527(4) . ?
C27 C37 1.401(4) . ?
C19 C20 1.400(4) . ?
C19 C24 1.391(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.391(4) . ?
C31 C32 1.399(4) . ?
C28 C29 1.534(4) . ?
C28 C36 1.540(4) . ?
C28 C35 1.533(4) . ?
C78 C79 1.388(4) . ?
C78 C83 1.497(4) . ?
F17 C82 1.292(4) . ?
F9 C59 1.396(6) . ?
C68 C69 1.403(4) . ?
C68 C73 1.400(4) . ?
C68 B1 1.638(4) . ?
C29 C34 1.395(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.397(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(4) . ?
F19 C66 1.328(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.391(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.397(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C46 C47 1.385(4) . ?
C46 C51 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(4) . ?
C33 C34 1.394(4) . ?
C40 C41 1.400(4) . ?
C40 C45 1.390(5) . ?
C80 C82 1.493(4) . ?
C39 H39 0.9500 . ?
C56 C55 1.382(5) . ?
C56 C58 1.498(4) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.393(4) . ?
C10 C9 1.391(5) . ?
C10 C11 1.495(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(4) . ?
C6 C5 1.478(5) . ?
C6 C7 1.390(4) . ?
C34 H34 0.9500 . ?
C64 C63 1.397(4) . ?
C64 C66 1.490(4) . ?
C62 C63 1.387(4) . ?
C62 C67 1.499(4) . ?
C5 C4 1.401(4) . ?
C70 C71 1.392(4) . ?
C70 C75 1.494(5) . ?
C54 C59 1.482(4) . ?
C72 C71 1.384(4) . ?
C72 C74 1.503(4) . ?
C1 C12 1.484(5) . ?
C1 C2 1.401(4) . ?
C63 H63 0.9500 . ?
F5 C74 1.284(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(5) . ?
C71 H71 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.378(5) . ?
C74 F21 1.310(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(4) . ?
C59 F11 1.316(5) . ?
C59 F23 1.322(5) . ?
C59 F3 1.381(7) . ?
C59 F25 1.284(8) . ?
C59 F13 1.417(8) . ?
C59 F27 1.357(9) . ?
C59 F7 1.385(10) . ?
C59 F29 1.333(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.379(5) . ?
C49 C50 1.381(6) . ?
C21 H21 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.391(5) . ?
C48 H48 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C50 H50 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.371(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.374(6) . ?
C44 H44 0.9500 . ?
C3 H3 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
P1 Cu1 P2 113.12(3) . . ?
N2 Cu1 P1 119.09(7) . . ?
N2 Cu1 P2 109.79(7) . . ?
N2 Cu1 N1 79.03(10) . . ?
N1 Cu1 P1 119.30(7) . . ?
N1 Cu1 P2 112.14(7) . . ?
C25 P1 Cu1 112.86(9) . . ?
C25 P1 C19 102.53(12) . . ?
C19 P1 Cu1 118.05(8) . . ?
C13 P1 Cu1 113.38(9) . . ?
C13 P1 C25 106.28(12) . . ?
C13 P1 C19 102.38(12) . . ?
C31 P2 Cu1 112.39(9) . . ?
C31 P2 C46 103.80(13) . . ?
C31 P2 C40 103.99(13) . . ?
C46 P2 Cu1 115.39(9) . . ?
C46 P2 C40 103.69(13) . . ?
C40 P2 Cu1 116.16(10) . . ?
C30 O1 C26 116.65(19) . . ?
C10 N2 Cu1 127.4(2) . . ?
C6 N2 Cu1 111.6(2) . . ?
C6 N2 C10 118.5(3) . . ?
C5 N1 Cu1 113.0(2) . . ?
C5 N1 C1 118.8(3) . . ?
C1 N1 Cu1 128.2(2) . . ?
O1 C26 C27 119.9(2) . . ?
C25 C26 O1 115.6(2) . . ?
C25 C26 C27 124.5(2) . . ?
O1 C30 C31 115.3(2) . . ?
C29 C30 O1 120.5(2) . . ?
C29 C30 C31 124.2(2) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C78 C77 C76 122.4(2) . . ?
C26 C25 P1 117.15(19) . . ?
C26 C25 C39 117.7(2) . . ?
C39 C25 P1 125.0(2) . . ?
C77 C76 B1 123.4(2) . . ?
C81 C76 C77 115.5(2) . . ?
C81 C76 B1 120.9(2) . . ?
C61 C60 C65 115.7(2) . . ?
C61 C60 B1 122.9(2) . . ?
C65 C60 B1 121.3(2) . . ?
C53 C52 B1 122.0(2) . . ?
C57 C52 C53 115.0(3) . . ?
C57 C52 B1 122.7(2) . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 C37 116.1(3) . . ?
C37 C27 C28 124.8(2) . . ?
C20 C19 P1 121.9(2) . . ?
C24 C19 P1 119.7(2) . . ?
C24 C19 C20 118.3(2) . . ?
C76 C81 H81 118.9 . . ?
C80 C81 C76 122.3(2) . . ?
C80 C81 H81 118.9 . . ?
C30 C31 P2 117.5(2) . . ?
C30 C31 C32 117.5(2) . . ?
C32 C31 P2 124.9(2) . . ?
C27 C28 C29 108.5(2) . . ?
C27 C28 C36 108.3(2) . . ?
C27 C28 C35 111.0(2) . . ?
C29 C28 C36 108.0(2) . . ?
C35 C28 C29 111.3(2) . . ?
C35 C28 C36 109.7(2) . . ?
C77 C78 C79 121.2(2) . . ?
C77 C78 C83 118.6(3) . . ?
C79 C78 C83 120.1(2) . . ?
C69 C68 B1 123.1(2) . . ?
C73 C68 C69 116.1(3) . . ?
C73 C68 B1 120.6(2) . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 C34 116.5(3) . . ?
C34 C29 C28 124.7(2) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 C68 122.1(3) . . ?
C70 C69 H69 118.9 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.5(3) . . ?
C54 C53 H53 118.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C52 C57 H57 118.6 . . ?
C56 C57 C52 122.8(3) . . ?
C56 C57 H57 118.6 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C68 C73 H73 119.0 . . ?
C72 C73 C68 122.0(3) . . ?
C72 C73 H73 119.0 . . ?
C60 C61 H61 118.7 . . ?
C62 C61 C60 122.5(3) . . ?
C62 C61 H61 118.7 . . ?
C27 C37 H37 119.4 . . ?
C38 C37 C27 121.1(2) . . ?
C38 C37 H37 119.4 . . ?
C14 C13 P1 117.6(2) . . ?
C14 C13 C18 119.7(3) . . ?
C18 C13 P1 122.6(2) . . ?
C78 C79 H79 121.4 . . ?
C78 C79 C80 117.3(2) . . ?
C80 C79 H79 121.4 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C47 C46 P2 123.2(2) . . ?
C47 C46 C51 118.8(3) . . ?
C51 C46 P2 117.9(2) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C41 C40 P2 123.8(2) . . ?
C45 C40 P2 117.7(2) . . ?
C45 C40 C41 118.5(3) . . ?
C81 C80 C79 121.2(3) . . ?
C81 C80 C82 118.4(3) . . ?
C79 C80 C82 120.4(3) . . ?
C25 C39 H39 120.2 . . ?
C38 C39 C25 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
C57 C56 C58 119.3(3) . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 C58 119.8(3) . . ?
F1 C83 F6 106.4(3) . . ?
F1 C83 C78 112.0(2) . . ?
F4 C83 F1 106.0(2) . . ?
F4 C83 F6 106.7(2) . . ?
F4 C83 C78 113.3(3) . . ?
F6 C83 C78 112.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C56 C55 H55 121.0 . . ?
C56 C55 C54 117.9(3) . . ?
C54 C55 H55 121.0 . . ?
C60 C65 H65 118.9 . . ?
C64 C65 C60 122.3(3) . . ?
C64 C65 H65 118.9 . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 C11 117.0(3) . . ?
C9 C10 C11 121.7(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
N2 C6 C5 116.3(3) . . ?
N2 C6 C7 122.3(3) . . ?
C7 C6 C5 121.3(3) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 C66 120.5(3) . . ?
C63 C64 C66 118.8(3) . . ?
C61 C62 C67 118.7(3) . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 C67 120.3(3) . . ?
N1 C5 C6 116.2(3) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 121.8(3) . . ?
C69 C70 C75 120.3(3) . . ?
C71 C70 C69 120.5(3) . . ?
C71 C70 C75 119.2(3) . . ?
C53 C54 C59 119.0(3) . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 C59 120.1(3) . . ?
C73 C72 C74 118.7(3) . . ?
C71 C72 C73 121.0(3) . . ?
C71 C72 C74 120.3(3) . . ?
N1 C1 C12 117.4(2) . . ?
N1 C1 C2 121.5(3) . . ?
C2 C1 C12 121.1(3) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 C64 117.9(3) . . ?
C62 C63 H63 121.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118.3(3) . . ?
C72 C71 H71 120.9 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
F16 C74 C72 112.7(3) . . ?
F16 C74 F21 104.3(3) . . ?
F5 C74 F16 106.9(4) . . ?
F5 C74 C72 112.4(3) . . ?
F5 C74 F21 107.8(4) . . ?
F21 C74 C72 112.3(3) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C76 B1 C52 108.9(2) . . ?
C60 B1 C76 110.8(2) . . ?
C60 B1 C52 108.4(2) . . ?
C68 B1 C76 108.2(2) . . ?
C68 B1 C60 109.6(2) . . ?
C68 B1 C52 110.9(2) . . ?
F9 C59 C54 108.5(3) . . ?
F11 C59 F9 106.9(4) . . ?
F11 C59 C54 110.8(3) . . ?
F11 C59 F23 111.6(4) . . ?
F23 C59 F9 107.3(4) . . ?
F23 C59 C54 111.6(3) . . ?
F3 C59 C54 115.6(4) . . ?
F3 C59 F13 98.8(5) . . ?
F25 C59 C54 119.3(5) . . ?
F25 C59 F3 110.5(5) . . ?
F25 C59 F13 99.3(5) . . ?
F13 C59 C54 110.1(4) . . ?
F27 C59 C54 114.4(5) . . ?
F27 C59 F7 103.7(8) . . ?
F7 C59 C54 108.8(5) . . ?
F29 C59 C54 119.1(6) . . ?
F29 C59 F27 108.0(8) . . ?
F29 C59 F7 100.9(7) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
F10 C82 F2 103.8(3) . . ?
F10 C82 C80 112.8(3) . . ?
F2 C82 C80 111.1(3) . . ?
F17 C82 F10 107.6(3) . . ?
F17 C82 F2 106.5(3) . . ?
F17 C82 C80 114.3(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F12 C67 F30 105.4(3) . . ?
F12 C67 C62 112.6(3) . . ?
F26 C67 F12 106.9(3) . . ?
F26 C67 F30 105.5(3) . . ?
F26 C67 C62 113.5(3) . . ?
F30 C67 C62 112.2(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
F14 C75 F24 107.6(3) . . ?
F14 C75 F15 104.9(3) . . ?
F14 C75 C70 114.3(3) . . ?
F24 C75 F15 105.5(3) . . ?
F24 C75 C70 112.2(3) . . ?
F15 C75 C70 111.7(3) . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
F18 C66 C64 113.1(3) . . ?
F20 C66 F18 105.4(3) . . ?
F20 C66 F19 108.1(3) . . ?
F20 C66 C64 113.1(3) . . ?
F19 C66 F18 104.9(3) . . ?
F19 C66 C64 111.7(3) . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
F8 C58 F22 106.2(3) . . ?
F8 C58 F28 105.5(3) . . ?
F8 C58 C56 113.3(3) . . ?
F22 C58 C56 112.7(3) . . ?
F28 C58 F22 106.9(3) . . ?
F28 C58 C56 111.7(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
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 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C25 C26 45.7(2) . . . . ?
Cu1 P1 C25 C39 -129.9(2) . . . . ?
Cu1 P1 C19 C20 -98.5(2) . . . . ?
Cu1 P1 C19 C24 79.5(2) . . . . ?
Cu1 P1 C13 C14 7.7(2) . . . . ?
Cu1 P1 C13 C18 -169.5(2) . . . . ?
Cu1 P2 C31 C30 -45.3(2) . . . . ?
Cu1 P2 C31 C32 130.6(2) . . . . ?
Cu1 P2 C46 C47 110.0(2) . . . . ?
Cu1 P2 C46 C51 -65.8(2) . . . . ?
Cu1 P2 C40 C41 141.3(2) . . . . ?
Cu1 P2 C40 C45 -35.1(3) . . . . ?
Cu1 N2 C10 C9 155.7(2) . . . . ?
Cu1 N2 C10 C11 -26.3(4) . . . . ?
Cu1 N2 C6 C5 22.1(3) . . . . ?
Cu1 N2 C6 C7 -157.7(3) . . . . ?
Cu1 N1 C5 C6 3.6(3) . . . . ?
Cu1 N1 C5 C4 -175.2(2) . . . . ?
Cu1 N1 C1 C12 -3.7(4) . . . . ?
Cu1 N1 C1 C2 176.2(2) . . . . ?
P1 C25 C39 C38 174.6(2) . . . . ?
P1 C19 C20 C21 177.2(2) . . . . ?
P1 C19 C24 C23 -176.5(2) . . . . ?
P1 C13 C14 C15 -176.2(2) . . . . ?
P1 C13 C18 C17 176.5(2) . . . . ?
P2 C31 C32 C33 -175.4(2) . . . . ?
P2 C46 C47 C48 -174.7(2) . . . . ?
P2 C46 C51 C50 175.9(3) . . . . ?
P2 C40 C41 C42 -174.7(2) . . . . ?
P2 C40 C45 C44 176.5(3) . . . . ?
O1 C26 C25 P1 5.4(3) . . . . ?
O1 C26 C25 C39 -178.7(2) . . . . ?
O1 C26 C27 C28 1.8(4) . . . . ?
O1 C26 C27 C37 179.4(2) . . . . ?
O1 C30 C31 P2 -6.5(3) . . . . ?
O1 C30 C31 C32 177.3(2) . . . . ?
O1 C30 C29 C28 -1.1(4) . . . . ?
O1 C30 C29 C34 -177.5(2) . . . . ?
N2 C10 C9 C8 0.4(5) . . . . ?
N2 C6 C5 N1 -17.7(4) . . . . ?
N2 C6 C5 C4 161.0(3) . . . . ?
N2 C6 C7 C8 -2.2(5) . . . . ?
N1 C5 C4 C3 -2.1(5) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
C26 O1 C30 C31 148.4(2) . . . . ?
C26 O1 C30 C29 -32.6(3) . . . . ?
C26 C25 C39 C38 -1.0(4) . . . . ?
C26 C27 C28 C29 -31.7(3) . . . . ?
C26 C27 C28 C36 85.2(3) . . . . ?
C26 C27 C28 C35 -154.3(3) . . . . ?
C26 C27 C37 C38 -0.5(4) . . . . ?
C30 O1 C26 C25 -147.1(2) . . . . ?
C30 O1 C26 C27 32.2(3) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C77 C76 C81 C80 -2.9(4) . . . . ?
C77 C76 B1 C60 -142.2(2) . . . . ?
C77 C76 B1 C52 98.6(3) . . . . ?
C77 C76 B1 C68 -22.1(3) . . . . ?
C77 C78 C79 C80 -2.2(4) . . . . ?
C77 C78 C83 F1 69.8(3) . . . . ?
C77 C78 C83 F4 -170.4(3) . . . . ?
C77 C78 C83 F6 -49.6(4) . . . . ?
C25 P1 C19 C20 26.2(3) . . . . ?
C25 P1 C19 C24 -155.8(2) . . . . ?
C25 P1 C13 C14 -116.9(2) . . . . ?
C25 P1 C13 C18 65.9(3) . . . . ?
C25 C26 C27 C28 -179.0(2) . . . . ?
C25 C26 C27 C37 -1.4(4) . . . . ?
C76 C77 C78 C79 1.3(4) . . . . ?
C76 C77 C78 C83 -177.2(2) . . . . ?
C76 C81 C80 C79 2.1(4) . . . . ?
C76 C81 C80 C82 -175.5(3) . . . . ?
C60 C61 C62 C63 0.5(5) . . . . ?
C60 C61 C62 C67 -178.6(3) . . . . ?
C60 C65 C64 C63 1.6(5) . . . . ?
C60 C65 C64 C66 -175.8(3) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C52 C53 C54 C59 -177.3(3) . . . . ?
C52 C57 C56 C55 -0.7(4) . . . . ?
C52 C57 C56 C58 175.6(3) . . . . ?
C27 C26 C25 P1 -173.8(2) . . . . ?
C27 C26 C25 C39 2.1(4) . . . . ?
C27 C28 C29 C30 31.4(3) . . . . ?
C27 C28 C29 C34 -152.6(3) . . . . ?
C27 C37 C38 C39 1.6(4) . . . . ?
C19 P1 C25 C26 -82.3(2) . . . . ?
C19 P1 C25 C39 102.1(2) . . . . ?
C19 P1 C13 C14 135.9(2) . . . . ?
C19 P1 C13 C18 -41.3(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C24 C23 C22 -0.7(4) . . . . ?
C81 C76 B1 C60 43.4(3) . . . . ?
C81 C76 B1 C52 -75.8(3) . . . . ?
C81 C76 B1 C68 163.5(2) . . . . ?
C81 C80 C82 F10 -47.6(4) . . . . ?
C81 C80 C82 F2 68.5(4) . . . . ?
C81 C80 C82 F17 -170.9(3) . . . . ?
C31 P2 C46 C47 -13.5(3) . . . . ?
C31 P2 C46 C51 170.8(2) . . . . ?
C31 P2 C40 C41 -94.7(3) . . . . ?
C31 P2 C40 C45 88.9(3) . . . . ?
C31 C30 C29 C28 177.7(2) . . . . ?
C31 C30 C29 C34 1.4(4) . . . . ?
C28 C27 C37 C38 176.9(3) . . . . ?
C28 C29 C34 C33 -176.1(3) . . . . ?
C78 C77 C76 C81 1.2(4) . . . . ?
C78 C77 C76 B1 -173.4(2) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C78 C79 C80 C82 178.1(3) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
C68 C69 C70 C75 -177.8(3) . . . . ?
C68 C73 C72 C71 -0.5(4) . . . . ?
C68 C73 C72 C74 176.8(3) . . . . ?
C29 C30 C31 P2 174.6(2) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C69 C68 C73 C72 -0.9(4) . . . . ?
C69 C68 B1 C76 -96.1(3) . . . . ?
C69 C68 B1 C60 24.8(3) . . . . ?
C69 C68 B1 C52 144.5(2) . . . . ?
C69 C70 C71 C72 -1.3(4) . . . . ?
C69 C70 C75 F14 -6.3(5) . . . . ?
C69 C70 C75 F24 116.6(4) . . . . ?
C69 C70 C75 F15 -125.1(3) . . . . ?
C53 C52 C57 C56 -1.1(4) . . . . ?
C53 C52 B1 C76 33.7(3) . . . . ?
C53 C52 B1 C60 -86.9(3) . . . . ?
C53 C52 B1 C68 152.7(2) . . . . ?
C53 C54 C59 F9 -168.6(3) . . . . ?
C53 C54 C59 F11 74.3(4) . . . . ?
C53 C54 C59 F23 -50.7(4) . . . . ?
C53 C54 C59 F3 -9.5(6) . . . . ?
C53 C54 C59 F25 -145.0(5) . . . . ?
C53 C54 C59 F13 101.3(5) . . . . ?
C53 C54 C59 F27 38.5(7) . . . . ?
C53 C54 C59 F7 -76.9(6) . . . . ?
C53 C54 C59 F29 168.4(7) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C57 C52 C53 C54 1.1(4) . . . . ?
C57 C52 B1 C76 -151.3(2) . . . . ?
C57 C52 B1 C60 88.0(3) . . . . ?
C57 C52 B1 C68 -32.3(3) . . . . ?
C57 C56 C55 C54 2.4(4) . . . . ?
C57 C56 C58 F8 43.8(4) . . . . ?
C57 C56 C58 F22 164.5(3) . . . . ?
C57 C56 C58 F28 -75.1(4) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
C24 C23 C22 C21 -1.0(5) . . . . ?
C73 C68 C69 C70 1.1(4) . . . . ?
C73 C68 B1 C76 77.5(3) . . . . ?
C73 C68 B1 C60 -161.5(2) . . . . ?
C73 C68 B1 C52 -41.9(3) . . . . ?
C73 C72 C71 C70 1.5(4) . . . . ?
C73 C72 C74 F16 49.3(4) . . . . ?
C73 C72 C74 F5 -71.6(4) . . . . ?
C73 C72 C74 F21 166.7(4) . . . . ?
C61 C60 C65 C64 -1.2(4) . . . . ?
C61 C60 B1 C76 -141.7(3) . . . . ?
C61 C60 B1 C52 -22.3(3) . . . . ?
C61 C60 B1 C68 98.9(3) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C61 C62 C67 F12 62.9(4) . . . . ?
C61 C62 C67 F26 -175.3(3) . . . . ?
C61 C62 C67 F30 -55.8(4) . . . . ?
C37 C27 C28 C29 150.9(3) . . . . ?
C37 C27 C28 C36 -92.2(3) . . . . ?
C37 C27 C28 C35 28.3(4) . . . . ?
C37 C38 C39 C25 -0.8(4) . . . . ?
C13 P1 C25 C26 170.60(19) . . . . ?
C13 P1 C25 C39 -5.0(3) . . . . ?
C13 P1 C19 C20 136.2(2) . . . . ?
C13 P1 C19 C24 -45.8(2) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C13 C18 C17 C16 -0.1(5) . . . . ?
C79 C78 C83 F1 -108.7(3) . . . . ?
C79 C78 C83 F4 11.1(4) . . . . ?
C79 C78 C83 F6 131.8(3) . . . . ?
C79 C80 C82 F10 134.8(3) . . . . ?
C79 C80 C82 F2 -109.2(4) . . . . ?
C79 C80 C82 F17 11.4(5) . . . . ?
C46 P2 C31 C30 80.0(2) . . . . ?
C46 P2 C31 C32 -104.0(2) . . . . ?
C46 P2 C40 C41 13.6(3) . . . . ?
C46 P2 C40 C45 -162.8(2) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C46 C51 C50 C49 -1.8(5) . . . . ?
C40 P2 C31 C30 -171.8(2) . . . . ?
C40 P2 C31 C32 4.2(3) . . . . ?
C40 P2 C46 C47 -121.9(3) . . . . ?
C40 P2 C46 C51 62.3(3) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C40 C45 C44 C43 -1.9(6) . . . . ?
C56 C55 C54 C53 -2.4(4) . . . . ?
C56 C55 C54 C59 175.6(3) . . . . ?
C83 C78 C79 C80 176.4(3) . . . . ?
C32 C33 C34 C29 -1.0(4) . . . . ?
C14 C13 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C55 C56 C58 F8 -139.9(3) . . . . ?
C55 C56 C58 F22 -19.2(4) . . . . ?
C55 C56 C58 F28 101.1(4) . . . . ?
C55 C54 C59 F9 13.4(4) . . . . ?
C55 C54 C59 F11 -103.6(4) . . . . ?
C55 C54 C59 F23 131.4(4) . . . . ?
C55 C54 C59 F3 172.5(5) . . . . ?
C55 C54 C59 F25 37.1(6) . . . . ?
C55 C54 C59 F13 -76.6(5) . . . . ?
C55 C54 C59 F27 -139.5(7) . . . . ?
C55 C54 C59 F7 105.1(6) . . . . ?
C55 C54 C59 F29 -9.6(7) . . . . ?
C65 C60 C61 C62 0.2(4) . . . . ?
C65 C60 B1 C76 41.9(3) . . . . ?
C65 C60 B1 C52 161.3(2) . . . . ?
C65 C60 B1 C68 -77.5(3) . . . . ?
C65 C64 C63 C62 -0.9(4) . . . . ?
C65 C64 C66 F18 -143.9(3) . . . . ?
C65 C64 C66 F20 -24.2(5) . . . . ?
C65 C64 C66 F19 98.0(4) . . . . ?
C10 N2 C6 C5 -174.6(3) . . . . ?
C10 N2 C6 C7 5.6(4) . . . . ?
C10 C9 C8 C7 3.0(5) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C18 C17 C16 C15 0.2(5) . . . . ?
C6 N2 C10 C9 -4.6(4) . . . . ?
C6 N2 C10 C11 173.4(3) . . . . ?
C6 C5 C4 C3 179.2(3) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C34 C33 C32 C31 0.8(4) . . . . ?
C5 N1 C1 C12 178.8(3) . . . . ?
C5 N1 C1 C2 -1.3(4) . . . . ?
C5 C6 C7 C8 178.0(3) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C1 N1 C5 C6 -178.6(2) . . . . ?
C1 N1 C5 C4 2.7(4) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C63 C64 C66 F18 38.7(4) . . . . ?
C63 C64 C66 F20 158.4(3) . . . . ?
C63 C64 C66 F19 -79.4(4) . . . . ?
C63 C62 C67 F12 -116.1(3) . . . . ?
C63 C62 C67 F26 5.6(5) . . . . ?
C63 C62 C67 F30 125.2(3) . . . . ?
C41 C40 C45 C44 0.0(5) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C23 C22 C21 C20 1.8(5) . . . . ?
C45 C40 C41 C42 1.7(5) . . . . ?
C71 C70 C75 F14 175.9(3) . . . . ?
C71 C70 C75 F24 -61.2(4) . . . . ?
C71 C70 C75 F15 57.1(4) . . . . ?
C71 C72 C74 F16 -133.4(3) . . . . ?
C71 C72 C74 F5 105.7(4) . . . . ?
C71 C72 C74 F21 -16.0(5) . . . . ?
C74 C72 C71 C70 -175.7(3) . . . . ?
C47 C46 C51 C50 0.0(5) . . . . ?
B1 C76 C81 C80 171.9(3) . . . . ?
B1 C60 C61 C62 -176.4(3) . . . . ?
B1 C60 C65 C64 175.4(3) . . . . ?
B1 C52 C53 C54 176.4(2) . . . . ?
B1 C52 C57 C56 -176.3(3) . . . . ?
B1 C68 C69 C70 175.0(3) . . . . ?
B1 C68 C73 C72 -175.0(2) . . . . ?
C51 C46 C47 C48 1.0(5) . . . . ?
C48 C49 C50 C51 2.7(5) . . . . ?
C12 C1 C2 C3 179.3(3) . . . . ?
C67 C62 C63 C64 178.9(3) . . . . ?
C75 C70 C71 C72 176.5(3) . . . . ?
C36 C28 C29 C30 -85.8(3) . . . . ?
C36 C28 C29 C34 90.2(3) . . . . ?
C42 C43 C44 C45 2.1(6) . . . . ?
C66 C64 C63 C62 176.5(3) . . . . ?
C35 C28 C29 C30 153.8(3) . . . . ?
C35 C28 C29 C34 -30.2(4) . . . . ?
C50 C49 C48 C47 -1.7(5) . . . . ?
C58 C56 C55 C54 -173.8(3) . . . . ?
C7 C6 C5 N1 162.1(3) . . . . ?
C7 C6 C5 C4 -19.2(5) . . . . ?
C11 C10 C9 C8 -177.5(3) . . . . ?

_olex2_date_sample_data_collection 2021-03-12
_olex2_date_sample_submission    2021-03-06
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM064_150K
_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_mem042b_150k
_database_code_depnum_ccdc_archive 'CCDC 2081393'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C51 H44 Cu F6 N2 O P3'
_chemical_formula_weight         971.33
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   19.7640(3)
_cell_length_b                   19.7573(3)
_cell_length_c                   22.6092(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8828.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57709
_cell_measurement_temperature    150
_cell_measurement_theta_max      56.78
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.4593
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SSTOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 30 0.6075
-15 -3 -10 1.0232
30 1 -11 0.3001
-30 1 8 0.2434
30 -4 21 0.6345
-30 1 -5 0.2297
30 5 22 0.6920
3 -1 -30 0.4542
5 0 1 0.2644
-30 -1 8 0.2502
30 -1 -14 0.2921

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55800
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.649
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                13131
_reflns_number_total             17467
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.370(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         17467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+7.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.630(6)
 0.370(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C92(H92), C67(H67), C66(H66), C65(H65), C35(H35), C47(H47), C14(H14),
 C16(H16), C69(H69), C15(H15), C71(H71), C68(H68), C81(H81), C88(H88), C75(H75),
  C9(H9), C48(H48), C18(H18), C34(H34), C4(H4), C79(H79), C30(H30), C86(H86),
 C53(H53), C33(H33), C17(H17), C98(H98), C20(H20), C95(H95), C21(H21), C49(H49),
  C41(H41), C50(H50), C51(H51), C80(H80), C28(H28), C29(H29), C24(H24),
 C99(H99), C58(H58), C96(H96), C94(H94), C93(H93), C72(H72), C102(H102),
 C87(H87), C45(H45), C7(H7), C8(H8), C22(H22), C44(H44), C100(H100), C2(H2),
 C55(H55), C54(H54), C59(H59), C73(H73), C42(H42), C60(H60), C3(H3), C101(H101),
  C74(H74), C43(H43), C23(H23)
3.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C39(H39A,H39B,H39C), C90(H90A,H90B,H90C), C38(H38A,H38B,
 H38C), C11(H11A,H11B,H11C), C63(H63A,H63B,H63C), C12(H12A,H12B,H12C), C89(H89A,
 H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.46964(5) 0.45456(5) 0.74746(4) 0.0183(2) Uani 1 1 d . . . . .
Cu1 Cu -0.00808(5) 0.44999(5) 0.75153(5) 0.0198(2) Uani 1 1 d . . . . .
P3 P 0.51344(10) 0.39434(10) 0.82368(8) 0.0175(4) Uani 1 1 d . . . . .
P4 P 0.54075(10) 0.52923(9) 0.69842(7) 0.0182(4) Uani 1 1 d . . . . .
P1 P 0.04473(10) 0.39215(9) 0.67749(8) 0.0182(4) Uani 1 1 d . . . . .
P2 P 0.04673(10) 0.53504(10) 0.80384(7) 0.0189(4) Uani 1 1 d . . . . .
P5 P 0.68912(12) 0.23607(11) 0.54001(9) 0.0265(5) Uani 1 1 d . . . . .
P6 P 0.67456(13) 0.30104(13) 1.02933(12) 0.0415(6) Uani 1 1 d . . . . .
O2 O 0.5966(3) 0.5165(3) 0.8174(2) 0.0194(11) Uani 1 1 d . . . . .
O1 O 0.0983(3) 0.5282(2) 0.6891(2) 0.0197(11) Uani 1 1 d . . . . .
F1 F 0.7339(3) 0.3012(3) 0.5260(2) 0.0424(13) Uani 1 1 d . . . . .
F4 F 0.7153(3) 0.2381(3) 0.6067(2) 0.0531(16) Uani 1 1 d . . . . .
F6 F 0.6648(3) 0.2335(3) 0.4728(2) 0.0518(16) Uani 1 1 d . . . . .
N3 N 0.3817(3) 0.5120(3) 0.7602(3) 0.0207(13) Uani 1 1 d . . . . .
N2 N -0.1034(3) 0.4927(3) 0.7379(2) 0.0196(13) Uani 1 1 d . . . . .
N4 N 0.4093(3) 0.4209(3) 0.6753(3) 0.0217(14) Uani 1 1 d . . . . .
F8 F 0.6453(4) 0.1708(3) 0.5545(3) 0.072(2) Uani 1 1 d . . . . .
F10 F 0.6279(3) 0.2840(3) 0.5562(4) 0.068(2) Uani 1 1 d . . . . .
C84 C 0.5972(4) 0.5845(4) 0.8001(3) 0.0165(15) Uani 1 1 d . . . . .
C64 C 0.4595(4) 0.3327(4) 0.8608(3) 0.0183(15) Uani 1 1 d . . . . .
C26 C 0.1042(4) 0.5101(4) 0.6309(3) 0.0176(15) Uani 1 1 d . . . . .
N1 N -0.0634(4) 0.4076(3) 0.8241(3) 0.0241(15) Uani 1 1 d . . . . .
C85 C 0.5758(4) 0.5980(4) 0.7432(3) 0.0187(15) Uani 1 1 d . . . . .
C76 C 0.5418(4) 0.4463(4) 0.8861(3) 0.0205(15) Uani 1 1 d . . . . .
C10 C -0.1206(4) 0.5362(4) 0.6937(3) 0.0218(16) Uani 1 1 d . . . . .
C92 C 0.4416(4) 0.6221(4) 0.6612(3) 0.0223(17) Uani 1 1 d . . . . .
H92 H 0.442581 0.638477 0.700665 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1121(4) 0.3356(4) 0.7015(3) 0.0233(17) Uani 1 1 d . . . . .
C52 C 0.3703(4) 0.5580(4) 0.8040(3) 0.0221(16) Uani 1 1 d . . . . .
C67 C 0.3759(5) 0.2425(4) 0.9209(3) 0.0283(19) Uani 1 1 d . . . . .
H67 H 0.347377 0.212128 0.941875 0.034 Uiso 1 1 calc R U . . .
C83 C 0.6177(4) 0.6341(4) 0.8404(3) 0.0180(16) Uani 1 1 d . . . . .
C56 C 0.3333(4) 0.5026(4) 0.7190(3) 0.0226(17) Uani 1 1 d . . . . .
C66 C 0.4454(5) 0.2351(4) 0.9235(3) 0.0257(18) Uani 1 1 d . . . . .
H66 H 0.464628 0.199069 0.945664 0.031 Uiso 1 1 calc R U . . .
C36 C 0.0740(4) 0.6087(4) 0.7609(3) 0.0197(15) Uani 1 1 d . . . . .
C97 C 0.6140(4) 0.5005(4) 0.6555(3) 0.0222(17) Uani 1 1 d . . . . .
C31 C 0.1385(4) 0.6303(4) 0.6010(3) 0.0243(18) Uani 1 1 d . . . . .
C65 C 0.4871(4) 0.2801(4) 0.8938(3) 0.0224(16) Uani 1 1 d . . . . .
H65 H 0.534816 0.275026 0.895996 0.027 Uiso 1 1 calc R U . . .
C35 C 0.0754(4) 0.6754(4) 0.7807(4) 0.0252(18) Uani 1 1 d . . . . .
H35 H 0.060998 0.685898 0.819782 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1502(4) 0.4768(4) 0.7787(3) 0.0237(17) Uani 1 1 d . . . . .
F12 F 0.7514(4) 0.1885(3) 0.5244(3) 0.070(2) Uani 1 1 d . . . . .
C47 C -0.0613(4) 0.6136(4) 0.8415(3) 0.0239(17) Uani 1 1 d . . . . .
H47 H -0.061724 0.630166 0.802060 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0805(4) 0.3464(4) 0.6376(3) 0.0253(18) Uani 1 1 d . . . . .
H14 H -0.098130 0.383201 0.659874 0.030 Uiso 1 1 calc R U . . .
C16 C -0.0993(5) 0.2505(4) 0.5744(3) 0.0272(19) Uani 1 1 d . . . . .
H16 H -0.129461 0.221615 0.553654 0.033 Uiso 1 1 calc R U . . .
C69 C 0.3898(4) 0.3389(4) 0.8578(3) 0.0252(17) Uani 1 1 d . . . . .
H69 H 0.370371 0.374159 0.834836 0.030 Uiso 1 1 calc R U . . .
F3 F 0.7174(5) 0.3164(4) 1.0877(4) 0.094(3) Uani 1 1 d . . . . .
C57 C 0.3507(4) 0.4553(4) 0.6700(3) 0.0243(17) Uani 1 1 d . . . . .
C15 C -0.1242(4) 0.3043(4) 0.6078(3) 0.0280(19) Uani 1 1 d . . . . .
H15 H -0.171645 0.311922 0.609978 0.034 Uiso 1 1 calc R U . . .
F7 F 0.6355(5) 0.2868(4) 0.9704(4) 0.095(3) Uani 1 1 d . . . . .
C71 C 0.5804(4) 0.2935(4) 0.7626(3) 0.0268(18) Uani 1 1 d . . . . .
H71 H 0.536455 0.283310 0.748045 0.032 Uiso 1 1 calc R U . . .
C68 C 0.3481(5) 0.2943(5) 0.8877(4) 0.032(2) Uani 1 1 d . . . . .
H68 H 0.300342 0.299314 0.885438 0.038 Uiso 1 1 calc R U . . .
C77 C 0.5782(4) 0.5051(4) 0.8764(3) 0.0180(15) Uani 1 1 d . . . . .
C91 C 0.4872(4) 0.5716(4) 0.6440(3) 0.0198(16) Uani 1 1 d . . . . .
C81 C 0.5212(4) 0.4328(4) 0.9445(3) 0.0281(19) Uani 1 1 d . . . . .
H81 H 0.496780 0.392685 0.953549 0.034 Uiso 1 1 calc R U . . .
C88 C 0.6207(4) 0.7004(4) 0.8189(3) 0.0257(17) Uani 1 1 d . . . . .
H88 H 0.635062 0.735906 0.844304 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1275(4) 0.5543(4) 0.5880(3) 0.0193(15) Uani 1 1 d . . . . .
C46 C -0.0104(4) 0.5695(4) 0.8590(3) 0.0205(16) Uani 1 1 d . . . . .
C75 C 0.6520(5) 0.3552(4) 0.8271(4) 0.033(2) Uani 1 1 d . . . . .
H75 H 0.658378 0.388310 0.857080 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1854(4) 0.5624(4) 0.6892(4) 0.0282(18) Uani 1 1 d . . . . .
H9 H -0.196205 0.593223 0.658347 0.034 Uiso 1 1 calc R U . . .
C48 C -0.1116(5) 0.6339(4) 0.8803(4) 0.0307(19) Uani 1 1 d . . . . .
H48 H -0.145890 0.664322 0.867540 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0103(4) 0.3359(4) 0.6356(3) 0.0223(16) Uani 1 1 d . . . . .
C70 C 0.5880(4) 0.3447(4) 0.8047(3) 0.0205(16) Uani 1 1 d . . . . .
C18 C 0.0145(4) 0.2815(4) 0.6018(3) 0.0251(17) Uani 1 1 d . . . . .
H18 H 0.061785 0.273358 0.599569 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0971(4) 0.5967(4) 0.7035(3) 0.0200(16) Uani 1 1 d . . . . .
C61 C 0.4278(5) 0.3787(4) 0.6301(3) 0.0271(18) Uani 1 1 d . . . . .
C5 C -0.1264(5) 0.4342(4) 0.8292(3) 0.0289(19) Uani 1 1 d . . . . .
C40 C 0.1239(5) 0.5124(4) 0.8435(4) 0.0284(19) Uani 1 1 d . . . . .
C25 C 0.0862(4) 0.4426(4) 0.6194(3) 0.0216(16) Uani 1 1 d . . . . .
F2 F 0.6839(5) 0.2234(3) 1.0418(4) 0.088(3) Uani 1 1 d . . . . .
C34 C 0.0979(4) 0.7272(4) 0.7430(4) 0.0277(18) Uani 1 1 d . . . . .
H34 H 0.099586 0.772534 0.756854 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1662(5) 0.4267(5) 0.8794(4) 0.038(2) Uani 1 1 d . . . . .
H4 H -0.209833 0.446561 0.881591 0.045 Uiso 1 1 calc R U . . .
C79 C 0.5723(4) 0.5374(4) 0.9768(3) 0.0279(18) Uani 1 1 d . . . . .
H79 H 0.581064 0.568717 1.007733 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0981(5) 0.4184(4) 0.5615(3) 0.0287(19) Uani 1 1 d . . . . .
H30 H 0.086838 0.373072 0.551649 0.034 Uiso 1 1 calc R U . . .
C86 C 0.5812(4) 0.6650(4) 0.7236(3) 0.0263(18) Uani 1 1 d . . . . .
H86 H 0.569609 0.676033 0.683939 0.032 Uiso 1 1 calc R U . . .
C78 C 0.5951(4) 0.5515(4) 0.9201(3) 0.0220(16) Uani 1 1 d . . . . .
C53 C 0.3109(4) 0.5952(4) 0.8070(4) 0.0282(18) Uani 1 1 d . . . . .
H53 H 0.304659 0.628063 0.837245 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1177(4) 0.7124(4) 0.6862(4) 0.0274(18) Uani 1 1 d . . . . .
H33 H 0.131463 0.748335 0.661000 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0304(5) 0.2396(4) 0.5717(3) 0.0268(19) Uani 1 1 d . . . . .
H17 H -0.013409 0.202907 0.548925 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1181(4) 0.6462(4) 0.6643(3) 0.0215(16) Uani 1 1 d . . . . .
C98 C 0.6418(4) 0.4375(4) 0.6666(4) 0.0278(18) Uani 1 1 d . . . . .
H98 H 0.622678 0.409651 0.696456 0.033 Uiso 1 1 calc R U . . .
C82 C 0.6360(4) 0.6132(4) 0.9035(3) 0.0268(18) Uani 1 1 d . . . . .
C20 C 0.0961(5) 0.2797(4) 0.7362(4) 0.0309(19) Uani 1 1 d . . . . .
H20 H 0.049900 0.268698 0.742913 0.037 Uiso 1 1 calc R U . . .
C95 C 0.4357(5) 0.5730(5) 0.5469(4) 0.038(2) Uani 1 1 d . . . . .
H95 H 0.433165 0.555291 0.507926 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1459(5) 0.2398(4) 0.7610(4) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.133651 0.202123 0.784846 0.042 Uiso 1 1 calc R U . . .
C49 C -0.1117(5) 0.6098(4) 0.9379(4) 0.031(2) Uani 1 1 d . . . . .
H49 H -0.145825 0.623693 0.964882 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1568(5) 0.4539(5) 0.8251(4) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.138100 0.427366 0.794099 0.044 Uiso 1 1 calc R U . . .
C50 C -0.0621(5) 0.5657(5) 0.9556(4) 0.038(2) Uani 1 1 d . . . . .
H50 H -0.062422 0.548791 0.994910 0.045 Uiso 1 1 calc R U . . .
C51 C -0.0113(5) 0.5452(5) 0.9170(4) 0.0305(19) Uani 1 1 d . . . . .
H51 H 0.022772 0.514775 0.930114 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5372(5) 0.4790(5) 0.9891(3) 0.039(2) Uani 1 1 d . . . . .
H80 H 0.523566 0.469918 1.028647 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1393(4) 0.5285(4) 0.5325(4) 0.0312(19) Uani 1 1 d . . . . .
H28 H 0.156972 0.557364 0.502704 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1260(5) 0.4607(4) 0.5189(3) 0.033(2) Uani 1 1 d . . . . .
H29 H 0.136102 0.443595 0.480592 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1808(5) 0.3494(5) 0.6923(5) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.193437 0.387398 0.669080 0.047 Uiso 1 1 calc R U . . .
C99 C 0.6965(5) 0.4145(4) 0.6352(4) 0.034(2) Uani 1 1 d . . . . .
H99 H 0.714357 0.370859 0.643182 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3080(5) 0.4487(5) 0.6214(4) 0.034(2) Uani 1 1 d . . . . .
H58 H 0.268353 0.475661 0.618187 0.041 Uiso 1 1 calc R U . . .
C96 C 0.4828(4) 0.5469(5) 0.5869(3) 0.0293(19) Uani 1 1 d . . . . .
H96 H 0.512325 0.511623 0.574599 0.035 Uiso 1 1 calc R U . . .
C94 C 0.3921(5) 0.6251(5) 0.5641(4) 0.037(2) Uani 1 1 d . . . . .
H94 H 0.360966 0.644186 0.536792 0.044 Uiso 1 1 calc R U . . .
C93 C 0.3954(4) 0.6484(4) 0.6218(3) 0.0256(17) Uani 1 1 d . . . . .
H93 H 0.365364 0.683036 0.634347 0.031 Uiso 1 1 calc R U . . .
C62 C 0.4939(5) 0.3439(5) 0.6341(4) 0.036(2) Uani 1 1 d . . . . .
H62A H 0.519115 0.361418 0.668128 0.053 Uiso 1 1 calc R U . . .
H62B H 0.519741 0.351960 0.597832 0.053 Uiso 1 1 calc R U . . .
H62C H 0.486515 0.295142 0.639080 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6348(5) 0.2575(5) 0.7418(4) 0.037(2) Uani 1 1 d . . . . .
H72 H 0.628201 0.222893 0.713217 0.045 Uiso 1 1 calc R U . . .
C102 C 0.6444(4) 0.5416(5) 0.6127(3) 0.0296(19) Uani 1 1 d . . . . .
H102 H 0.626717 0.585428 0.605155 0.036 Uiso 1 1 calc R U . . .
C87 C 0.6031(4) 0.7148(4) 0.7615(4) 0.0277(18) Uani 1 1 d . . . . .
H87 H 0.606222 0.760140 0.747660 0.033 Uiso 1 1 calc R U . . .
C45 C 0.1534(5) 0.5517(5) 0.8882(4) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.132141 0.592421 0.900542 0.039 Uiso 1 1 calc R U . . .
C7 C -0.2163(4) 0.4990(5) 0.7737(4) 0.037(2) Uani 1 1 d . . . . .
H7 H -0.249624 0.483286 0.800672 0.044 Uiso 1 1 calc R U . . .
C8 C -0.2340(4) 0.5438(5) 0.7295(4) 0.035(2) Uani 1 1 d . . . . .
H8 H -0.278700 0.561308 0.727022 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2133(5) 0.2542(4) 0.7516(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.247417 0.226873 0.769102 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2131(5) 0.5314(6) 0.9144(4) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.233023 0.558124 0.944580 0.055 Uiso 1 1 calc R U . . .
C39 C 0.2128(5) 0.6490(5) 0.5908(4) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.241628 0.621161 0.616237 0.059 Uiso 1 1 calc R U . . .
H39B H 0.219679 0.696946 0.600231 0.059 Uiso 1 1 calc R U . . .
H39C H 0.224545 0.640968 0.549248 0.059 Uiso 1 1 calc R U . . .
C90 C 0.6243(6) 0.6716(5) 0.9470(4) 0.041(2) Uani 1 1 d . . . . .
H90A H 0.576509 0.684736 0.946192 0.061 Uiso 1 1 calc R U . . .
H90B H 0.652351 0.710360 0.935542 0.061 Uiso 1 1 calc R U . . .
H90C H 0.636589 0.657028 0.987004 0.061 Uiso 1 1 calc R U . . .
C100 C 0.7257(5) 0.4542(5) 0.5921(4) 0.036(2) Uani 1 1 d . . . . .
H100 H 0.762972 0.437577 0.569982 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0922(6) 0.6707(4) 0.5590(4) 0.040(2) Uani 1 1 d . . . . .
H38A H 0.102711 0.658789 0.517940 0.059 Uiso 1 1 calc R U . . .
H38B H 0.099626 0.719289 0.564927 0.059 Uiso 1 1 calc R U . . .
H38C H 0.044803 0.659746 0.567407 0.059 Uiso 1 1 calc R U . . .
C1 C -0.0386(5) 0.3707(4) 0.8700(3) 0.034(2) Uani 1 1 d . . . . .
F9 F 0.6672(6) 0.3795(4) 1.0196(6) 0.128(5) Uani 1 1 d . . . . .
C2 C -0.0761(6) 0.3624(5) 0.9217(4) 0.043(3) Uani 1 1 d . . . . .
H2 H -0.057222 0.338102 0.953965 0.052 Uiso 1 1 calc R U . . .
C55 C 0.2723(4) 0.5368(5) 0.7207(4) 0.0334(19) Uani 1 1 d . . . . .
H55 H 0.238471 0.528321 0.691789 0.040 Uiso 1 1 calc R U . . .
F5 F 0.6094(6) 0.3039(6) 1.0680(7) 0.150(5) Uani 1 1 d . . . . .
C11 C -0.0675(5) 0.5533(5) 0.6498(4) 0.038(2) Uani 1 1 d . . . . .
H11A H -0.088146 0.576296 0.615898 0.057 Uiso 1 1 calc R U . . .
H11B H -0.045230 0.511738 0.636394 0.057 Uiso 1 1 calc R U . . .
H11C H -0.033946 0.583254 0.668131 0.057 Uiso 1 1 calc R U . . .
C54 C 0.2612(4) 0.5838(4) 0.7656(4) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.219604 0.607882 0.767547 0.041 Uiso 1 1 calc R U . . .
C59 C 0.3245(6) 0.4016(5) 0.5772(4) 0.043(3) Uani 1 1 d . . . . .
H59 H 0.294439 0.392821 0.545316 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4250(5) 0.5687(5) 0.8478(4) 0.031(2) Uani 1 1 d . . . . .
H63A H 0.413684 0.607527 0.872927 0.047 Uiso 1 1 calc R U . . .
H63B H 0.467635 0.577500 0.827130 0.047 Uiso 1 1 calc R U . . .
H63C H 0.429724 0.528135 0.872418 0.047 Uiso 1 1 calc R U . . .
C73 C 0.6987(5) 0.2714(5) 0.7624(5) 0.045(3) Uani 1 1 d . . . . .
H73 H 0.736813 0.248698 0.746077 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2172(5) 0.4341(6) 0.8519(5) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.239629 0.394233 0.839023 0.057 Uiso 1 1 calc R U . . .
C60 C 0.3854(6) 0.3687(5) 0.5814(4) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.398948 0.338687 0.550798 0.047 Uiso 1 1 calc R U . . .
C3 C -0.1404(7) 0.3892(5) 0.9264(4) 0.050(3) Uani 1 1 d . . . . .
H3 H -0.166610 0.382181 0.961096 0.060 Uiso 1 1 calc R U . . .
C101 C 0.7003(5) 0.5188(5) 0.5812(4) 0.036(2) Uani 1 1 d . . . . .
H101 H 0.721112 0.547074 0.552408 0.043 Uiso 1 1 calc R U . . .
F11 F 0.7433(4) 0.2990(6) 0.9954(5) 0.117(4) Uani 1 1 d . . . . .
C74 C 0.7073(5) 0.3186(5) 0.8069(6) 0.049(3) Uani 1 1 d . . . . .
H74 H 0.750804 0.325887 0.823643 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0298(6) 0.3418(6) 0.8655(5) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.046278 0.346367 0.824767 0.083 Uiso 1 1 calc R U . . .
H12B H 0.028449 0.293736 0.876264 0.083 Uiso 1 1 calc R U . . .
H12C H 0.060363 0.365866 0.892355 0.083 Uiso 1 1 calc R U . . .
C43 C 0.2439(5) 0.4716(6) 0.8963(5) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.284114 0.456878 0.915338 0.062 Uiso 1 1 calc R U . . .
C89 C 0.7122(5) 0.5950(6) 0.9051(4) 0.044(2) Uani 1 1 d . . . . .
H89A H 0.725158 0.582743 0.945522 0.066 Uiso 1 1 calc R U . . .
H89B H 0.738857 0.634124 0.892129 0.066 Uiso 1 1 calc R U . . .
H89C H 0.720745 0.556708 0.878606 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2308(5) 0.3084(5) 0.7167(5) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.277141 0.317824 0.709110 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 P3 2.266(2) . ?
Cu2 P4 2.320(2) . ?
Cu2 N3 2.096(6) . ?
Cu2 N4 2.128(6) . ?
Cu1 P1 2.280(2) . ?
Cu1 P2 2.323(2) . ?
Cu1 N2 2.088(6) . ?
Cu1 N1 2.142(7) . ?
P3 C64 1.823(7) . ?
P3 C76 1.832(7) . ?
P3 C70 1.822(8) . ?
P4 C85 1.829(7) . ?
P4 C97 1.833(8) . ?
P4 C91 1.826(8) . ?
P1 C19 1.822(8) . ?
P1 C13 1.820(8) . ?
P1 C25 1.840(8) . ?
P2 C36 1.830(8) . ?
P2 C46 1.815(7) . ?
P2 C40 1.824(9) . ?
P5 F1 1.594(5) . ?
P5 F4 1.595(5) . ?
P5 F6 1.594(5) . ?
P5 F8 1.587(6) . ?
P5 F10 1.580(7) . ?
P5 F12 1.590(7) . ?
P6 F3 1.598(8) . ?
P6 F7 1.565(8) . ?
P6 F2 1.571(7) . ?
P6 F9 1.573(8) . ?
P6 F5 1.557(10) . ?
P6 F11 1.560(9) . ?
O2 C84 1.399(9) . ?
O2 C77 1.401(9) . ?
O1 C26 1.368(8) . ?
O1 C37 1.393(9) . ?
N3 C52 1.363(10) . ?
N3 C56 1.346(10) . ?
N2 C10 1.361(10) . ?
N2 C6 1.344(10) . ?
N4 C57 1.348(11) . ?
N4 C61 1.369(11) . ?
C84 C85 1.381(11) . ?
C84 C83 1.398(10) . ?
C64 C65 1.391(11) . ?
C64 C69 1.384(12) . ?
C26 C27 1.383(10) . ?
C26 C25 1.406(11) . ?
N1 C5 1.356(12) . ?
N1 C1 1.359(11) . ?
C85 C86 1.400(11) . ?
C76 C77 1.384(11) . ?
C76 C81 1.409(10) . ?
C10 C9 1.385(11) . ?
C10 C11 1.483(12) . ?
C92 H92 0.9500 . ?
C92 C91 1.399(11) . ?
C92 C93 1.378(11) . ?
C19 C20 1.391(12) . ?
C19 C24 1.400(13) . ?
C52 C53 1.387(11) . ?
C52 C63 1.481(12) . ?
C67 H67 0.9500 . ?
C67 C66 1.382(13) . ?
C67 C68 1.384(12) . ?
C83 C88 1.399(11) . ?
C83 C82 1.529(10) . ?
C56 C57 1.489(11) . ?
C56 C55 1.384(12) . ?
C66 H66 0.9500 . ?
C66 C65 1.386(11) . ?
C36 C35 1.393(11) . ?
C36 C37 1.395(10) . ?
C97 C98 1.384(11) . ?
C97 C102 1.398(11) . ?
C31 C27 1.547(11) . ?
C31 C32 1.518(10) . ?
C31 C39 1.531(12) . ?
C31 C38 1.541(12) . ?
C65 H65 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.404(12) . ?
C6 C5 1.495(12) . ?
C6 C7 1.383(12) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(11) . ?
C47 C48 1.385(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(12) . ?
C14 C13 1.404(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(12) . ?
C16 C17 1.379(13) . ?
C69 H69 0.9500 . ?
C69 C68 1.382(12) . ?
C57 C58 1.391(11) . ?
C15 H15 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.398(11) . ?
C71 C72 1.371(12) . ?
C68 H68 0.9500 . ?
C77 C78 1.388(11) . ?
C91 C96 1.383(11) . ?
C81 H81 0.9500 . ?
C81 C80 1.396(12) . ?
C88 H88 0.9500 . ?
C88 C87 1.374(12) . ?
C27 C28 1.374(11) . ?
C46 C51 1.397(11) . ?
C75 H75 0.9500 . ?
C75 C70 1.377(12) . ?
C75 C74 1.389(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(12) . ?
C13 C18 1.407(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(12) . ?
C37 C32 1.385(11) . ?
C61 C62 1.479(13) . ?
C61 C60 1.398(12) . ?
C5 C4 1.388(12) . ?
C40 C41 1.389(12) . ?
C40 C45 1.401(12) . ?
C25 C30 1.413(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(15) . ?
C79 H79 0.9500 . ?
C79 C78 1.387(11) . ?
C79 C80 1.375(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.376(11) . ?
C78 C82 1.511(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.400(11) . ?
C17 H17 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.369(12) . ?
C82 C90 1.533(12) . ?
C82 C89 1.547(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.397(12) . ?
C95 C94 1.396(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(12) . ?
C51 H51 0.9500 . ?
C80 H80 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.399(12) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.392(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.376(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(14) . ?
C96 H96 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.384(13) . ?
C93 H93 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.375(15) . ?
C102 H102 0.9500 . ?
C102 C101 1.390(12) . ?
C87 H87 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.379(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(14) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(15) . ?
C44 H44 0.9500 . ?
C44 C43 1.390(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C100 H100 0.9500 . ?
C100 C101 1.394(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 C2 1.394(13) . ?
C1 C12 1.473(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(17) . ?
C55 H55 0.9500 . ?
C55 C54 1.393(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C54 H54 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.371(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.383(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(15) . ?
C60 H60 0.9500 . ?
C3 H3 0.9500 . ?
C101 H101 0.9500 . ?
C74 H74 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 H43 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C23 H23 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
P3 Cu2 P4 117.77(8) . . ?
N3 Cu2 P3 119.81(17) . . ?
N3 Cu2 P4 102.90(18) . . ?
N3 Cu2 N4 79.0(3) . . ?
N4 Cu2 P3 129.31(18) . . ?
N4 Cu2 P4 99.89(18) . . ?
P1 Cu1 P2 121.53(8) . . ?
N2 Cu1 P1 120.49(17) . . ?
N2 Cu1 P2 101.74(18) . . ?
N2 Cu1 N1 79.1(2) . . ?
N1 Cu1 P1 126.89(18) . . ?
N1 Cu1 P2 97.50(18) . . ?
C64 P3 Cu2 118.5(3) . . ?
C64 P3 C76 101.5(3) . . ?
C76 P3 Cu2 114.1(2) . . ?
C70 P3 Cu2 114.4(2) . . ?
C70 P3 C64 102.8(3) . . ?
C70 P3 C76 103.6(4) . . ?
C85 P4 Cu2 115.9(2) . . ?
C85 P4 C97 103.0(3) . . ?
C97 P4 Cu2 122.3(3) . . ?
C91 P4 Cu2 105.2(3) . . ?
C91 P4 C85 104.6(3) . . ?
C91 P4 C97 104.0(3) . . ?
C19 P1 Cu1 115.0(3) . . ?
C19 P1 C25 102.7(4) . . ?
C13 P1 Cu1 114.5(3) . . ?
C13 P1 C19 102.6(4) . . ?
C13 P1 C25 103.0(3) . . ?
C25 P1 Cu1 117.2(2) . . ?
C36 P2 Cu1 116.2(2) . . ?
C46 P2 Cu1 109.3(3) . . ?
C46 P2 C36 104.5(3) . . ?
C46 P2 C40 105.9(4) . . ?
C40 P2 Cu1 117.5(3) . . ?
C40 P2 C36 102.1(4) . . ?
F1 P5 F4 89.3(3) . . ?
F1 P5 F6 90.2(3) . . ?
F6 P5 F4 178.6(4) . . ?
F8 P5 F1 179.2(4) . . ?
F8 P5 F4 90.1(3) . . ?
F8 P5 F6 90.4(3) . . ?
F8 P5 F12 89.3(4) . . ?
F10 P5 F1 89.3(4) . . ?
F10 P5 F4 90.8(4) . . ?
F10 P5 F6 90.5(4) . . ?
F10 P5 F8 91.2(4) . . ?
F10 P5 F12 179.1(4) . . ?
F12 P5 F1 90.2(4) . . ?
F12 P5 F4 88.5(4) . . ?
F12 P5 F6 90.2(4) . . ?
F7 P6 F3 177.4(6) . . ?
F7 P6 F2 92.0(4) . . ?
F7 P6 F9 90.7(5) . . ?
F2 P6 F3 88.5(4) . . ?
F2 P6 F9 177.3(5) . . ?
F9 P6 F3 88.7(5) . . ?
F5 P6 F3 88.2(7) . . ?
F5 P6 F7 94.3(7) . . ?
F5 P6 F2 91.8(6) . . ?
F5 P6 F9 88.1(7) . . ?
F5 P6 F11 175.3(8) . . ?
F11 P6 F3 87.1(5) . . ?
F11 P6 F7 90.4(6) . . ?
F11 P6 F2 87.8(6) . . ?
F11 P6 F9 92.1(7) . . ?
C84 O2 C77 115.0(5) . . ?
C26 O1 C37 118.7(6) . . ?
C52 N3 Cu2 126.7(5) . . ?
C56 N3 Cu2 114.8(5) . . ?
C56 N3 C52 118.5(6) . . ?
C10 N2 Cu1 126.1(5) . . ?
C6 N2 Cu1 115.1(5) . . ?
C6 N2 C10 118.7(7) . . ?
C57 N4 Cu2 113.1(5) . . ?
C57 N4 C61 118.1(7) . . ?
C61 N4 Cu2 127.8(6) . . ?
C85 C84 O2 116.3(6) . . ?
C85 C84 C83 124.1(7) . . ?
C83 C84 O2 119.6(6) . . ?
C65 C64 P3 121.1(6) . . ?
C69 C64 P3 120.0(6) . . ?
C69 C64 C65 118.8(7) . . ?
O1 C26 C27 122.6(7) . . ?
O1 C26 C25 113.7(6) . . ?
C27 C26 C25 123.7(6) . . ?
C5 N1 Cu1 112.5(5) . . ?
C5 N1 C1 118.2(7) . . ?
C1 N1 Cu1 127.6(6) . . ?
C84 C85 P4 119.3(6) . . ?
C84 C85 C86 117.0(7) . . ?
C86 C85 P4 123.7(6) . . ?
C77 C76 P3 120.5(5) . . ?
C77 C76 C81 117.2(7) . . ?
C81 C76 P3 121.9(6) . . ?
N2 C10 C9 121.3(7) . . ?
N2 C10 C11 117.3(7) . . ?
C9 C10 C11 121.4(7) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C93 C92 C91 121.0(7) . . ?
C20 C19 P1 119.2(6) . . ?
C20 C19 C24 117.4(8) . . ?
C24 C19 P1 123.0(6) . . ?
N3 C52 C53 122.0(7) . . ?
N3 C52 C63 117.5(7) . . ?
C53 C52 C63 120.5(7) . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(8) . . ?
C68 C67 H67 120.1 . . ?
C84 C83 C88 116.2(7) . . ?
C84 C83 C82 119.2(7) . . ?
C88 C83 C82 124.6(7) . . ?
N3 C56 C57 116.0(7) . . ?
N3 C56 C55 122.2(7) . . ?
C55 C56 C57 121.8(7) . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C65 120.2(8) . . ?
C65 C66 H66 119.9 . . ?
C35 C36 P2 125.9(6) . . ?
C35 C36 C37 117.0(7) . . ?
C37 C36 P2 117.1(6) . . ?
C98 C97 P4 119.7(6) . . ?
C98 C97 C102 118.5(8) . . ?
C102 C97 P4 121.8(6) . . ?
C32 C31 C27 110.0(6) . . ?
C32 C31 C39 110.3(7) . . ?
C32 C31 C38 108.4(7) . . ?
C39 C31 C27 109.9(7) . . ?
C39 C31 C38 110.6(8) . . ?
C38 C31 C27 107.6(7) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(8) . . ?
C66 C65 H65 119.8 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
N2 C6 C5 116.1(7) . . ?
N2 C6 C7 121.3(8) . . ?
C7 C6 C5 122.6(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C48 C47 C46 121.4(7) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.1(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.6(8) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.9(8) . . ?
C68 C69 H69 119.6 . . ?
N4 C57 C56 116.6(7) . . ?
N4 C57 C58 122.9(8) . . ?
C58 C57 C56 120.5(8) . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C72 C71 C70 121.6(8) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(8) . . ?
C69 C68 H68 120.0 . . ?
C76 C77 O2 114.8(6) . . ?
C76 C77 C78 124.6(7) . . ?
C78 C77 O2 120.6(7) . . ?
C92 C91 P4 120.8(6) . . ?
C96 C91 P4 120.3(6) . . ?
C96 C91 C92 118.1(7) . . ?
C76 C81 H81 120.4 . . ?
C80 C81 C76 119.3(8) . . ?
C80 C81 H81 120.4 . . ?
C83 C88 H88 119.6 . . ?
C87 C88 C83 120.8(7) . . ?
C87 C88 H88 119.6 . . ?
C26 C27 C31 121.8(6) . . ?
C28 C27 C26 117.5(7) . . ?
C28 C27 C31 120.7(7) . . ?
C47 C46 P2 119.4(6) . . ?
C47 C46 C51 118.3(7) . . ?
C51 C46 P2 121.6(6) . . ?
C70 C75 H75 119.2 . . ?
C70 C75 C74 121.6(9) . . ?
C74 C75 H75 119.2 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(8) . . ?
C49 C48 H48 120.1 . . ?
C14 C13 P1 118.9(6) . . ?
C14 C13 C18 118.3(8) . . ?
C18 C13 P1 122.7(6) . . ?
C71 C70 P3 117.5(6) . . ?
C75 C70 P3 125.1(6) . . ?
C75 C70 C71 117.3(7) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.9(8) . . ?
C17 C18 H18 120.0 . . ?
O1 C37 C36 112.9(7) . . ?
C32 C37 O1 122.1(6) . . ?
C32 C37 C36 125.1(7) . . ?
N4 C61 C62 118.3(7) . . ?
N4 C61 C60 120.9(8) . . ?
C60 C61 C62 120.8(8) . . ?
N1 C5 C6 116.2(7) . . ?
N1 C5 C4 123.2(8) . . ?
C4 C5 C6 120.4(8) . . ?
C41 C40 P2 116.6(6) . . ?
C41 C40 C45 118.8(8) . . ?
C45 C40 P2 124.5(7) . . ?
C26 C25 P1 119.7(5) . . ?
C26 C25 C30 116.7(7) . . ?
C30 C25 P1 123.5(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.9 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(10) . . ?
C3 C4 H4 120.8 . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C80 C79 C78 121.3(7) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(8) . . ?
C29 C30 H30 119.8 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(7) . . ?
C87 C86 H86 119.9 . . ?
C77 C78 C82 119.0(7) . . ?
C79 C78 C77 116.5(7) . . ?
C79 C78 C82 124.4(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 118.9(8) . . ?
C54 C53 H53 120.5 . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122.1(7) . . ?
C32 C33 H33 119.0 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C37 C32 C31 122.6(7) . . ?
C37 C32 C33 115.5(7) . . ?
C33 C32 C31 121.9(7) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.1(8) . . ?
C99 C98 H98 119.4 . . ?
C83 C82 C90 111.0(7) . . ?
C83 C82 C89 108.3(7) . . ?
C78 C82 C83 108.8(6) . . ?
C78 C82 C90 111.5(7) . . ?
C78 C82 C89 109.2(7) . . ?
C90 C82 C89 107.9(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(8) . . ?
C21 C20 H20 119.4 . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C94 C95 C96 120.3(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(8) . . ?
C50 C49 H49 120.3 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(9) . . ?
C42 C41 H41 119.9 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(8) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 H51 120.1 . . ?
C50 C51 C46 119.9(8) . . ?
C50 C51 H51 120.1 . . ?
C81 C80 H80 119.5 . . ?
C79 C80 C81 121.1(7) . . ?
C79 C80 H80 119.5 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(7) . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.6(9) . . ?
C100 C99 H99 119.7 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 118.9(9) . . ?
C59 C58 H58 120.5 . . ?
C91 C96 C95 121.0(8) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C95 C94 H94 120.7 . . ?
C93 C94 C95 118.6(8) . . ?
C93 C94 H94 120.7 . . ?
C92 C93 C94 121.0(8) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
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 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.1(9) . . ?
C73 C72 H72 119.9 . . ?
C97 C102 H102 119.7 . . ?
C101 C102 C97 120.6(8) . . ?
C101 C102 H102 119.7 . . ?
C88 C87 C86 121.3(8) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(9) . . ?
C44 C45 H45 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(8) . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.2 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.7(9) . . ?
C43 C44 H44 120.1 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(8) . . ?
C101 C100 H100 120.1 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C1 C2 120.8(10) . . ?
N1 C1 C12 119.1(8) . . ?
C2 C1 C12 120.0(9) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C56 C55 H55 120.5 . . ?
C56 C55 C54 118.9(8) . . ?
C54 C55 H55 120.5 . . ?
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 . . ?
C53 C54 C55 119.5(8) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 117.9(8) . . ?
C60 C59 H59 121.0 . . ?
C52 C63 H63A 109.5 . . ?
C52 C63 H63B 109.5 . . ?
C52 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(9) . . ?
C74 C73 H73 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(10) . . ?
C43 C42 H42 119.9 . . ?
C61 C60 H60 119.5 . . ?
C59 C60 C61 121.0(9) . . ?
C59 C60 H60 119.5 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(9) . . ?
C2 C3 H3 120.6 . . ?
C102 C101 C100 119.4(8) . . ?
C102 C101 H101 120.3 . . ?
C100 C101 H101 120.3 . . ?
C75 C74 H74 120.2 . . ?
C73 C74 C75 119.6(9) . . ?
C73 C74 H74 120.2 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(9) . . ?
C42 C43 H43 119.6 . . ?
C82 C89 H89A 109.5 . . ?
C82 C89 H89B 109.5 . . ?
C82 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(10) . . ?
C22 C23 H23 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 P3 C64 C65 159.3(5) . . . . ?
Cu2 P3 C64 C69 -22.6(7) . . . . ?
Cu2 P3 C76 C77 -43.7(7) . . . . ?
Cu2 P3 C76 C81 129.0(6) . . . . ?
Cu2 P3 C70 C71 -62.7(6) . . . . ?
Cu2 P3 C70 C75 114.9(7) . . . . ?
Cu2 P4 C85 C84 40.6(6) . . . . ?
Cu2 P4 C85 C86 -138.1(6) . . . . ?
Cu2 P4 C97 C98 -21.3(8) . . . . ?
Cu2 P4 C97 C102 160.9(6) . . . . ?
Cu2 P4 C91 C92 75.8(6) . . . . ?
Cu2 P4 C91 C96 -93.6(7) . . . . ?
Cu2 N3 C52 C53 177.6(6) . . . . ?
Cu2 N3 C52 C63 -0.5(10) . . . . ?
Cu2 N3 C56 C57 -2.4(8) . . . . ?
Cu2 N3 C56 C55 -179.7(6) . . . . ?
Cu2 N4 C57 C56 -8.6(8) . . . . ?
Cu2 N4 C57 C58 170.5(6) . . . . ?
Cu2 N4 C61 C62 9.0(10) . . . . ?
Cu2 N4 C61 C60 -171.0(6) . . . . ?
Cu1 P1 C19 C20 65.6(7) . . . . ?
Cu1 P1 C19 C24 -107.2(7) . . . . ?
Cu1 P1 C13 C14 19.5(7) . . . . ?
Cu1 P1 C13 C18 -159.5(5) . . . . ?
Cu1 P1 C25 C26 21.0(7) . . . . ?
Cu1 P1 C25 C30 -155.2(6) . . . . ?
Cu1 P2 C36 C35 145.4(6) . . . . ?
Cu1 P2 C36 C37 -36.1(7) . . . . ?
Cu1 P2 C46 C47 -76.5(6) . . . . ?
Cu1 P2 C46 C51 93.6(7) . . . . ?
Cu1 P2 C40 C41 20.4(8) . . . . ?
Cu1 P2 C40 C45 -163.3(7) . . . . ?
Cu1 N2 C10 C9 -179.0(6) . . . . ?
Cu1 N2 C10 C11 2.1(10) . . . . ?
Cu1 N2 C6 C5 3.1(8) . . . . ?
Cu1 N2 C6 C7 -176.9(6) . . . . ?
Cu1 N1 C5 C6 10.9(8) . . . . ?
Cu1 N1 C5 C4 -165.2(7) . . . . ?
Cu1 N1 C1 C2 162.1(6) . . . . ?
Cu1 N1 C1 C12 -15.4(11) . . . . ?
P3 C64 C65 C66 177.7(6) . . . . ?
P3 C64 C69 C68 -177.2(6) . . . . ?
P3 C76 C77 O2 -6.2(9) . . . . ?
P3 C76 C77 C78 172.3(6) . . . . ?
P3 C76 C81 C80 -171.8(7) . . . . ?
P4 C85 C86 C87 174.9(6) . . . . ?
P4 C97 C98 C99 179.9(7) . . . . ?
P4 C97 C102 C101 179.3(7) . . . . ?
P4 C91 C96 C95 171.5(7) . . . . ?
P1 C19 C20 C21 -172.5(7) . . . . ?
P1 C19 C24 C23 173.3(8) . . . . ?
P1 C13 C18 C17 178.8(6) . . . . ?
P1 C25 C30 C29 176.2(7) . . . . ?
P2 C36 C35 C34 179.7(6) . . . . ?
P2 C36 C37 O1 -2.8(8) . . . . ?
P2 C36 C37 C32 178.4(6) . . . . ?
P2 C46 C51 C50 -170.6(7) . . . . ?
P2 C40 C41 C42 178.1(8) . . . . ?
P2 C40 C45 C44 -177.9(8) . . . . ?
O2 C84 C85 P4 6.3(9) . . . . ?
O2 C84 C85 C86 -175.0(6) . . . . ?
O2 C84 C83 C88 176.4(7) . . . . ?
O2 C84 C83 C82 -2.8(11) . . . . ?
O2 C77 C78 C79 177.3(7) . . . . ?
O2 C77 C78 C82 -2.4(11) . . . . ?
O1 C26 C27 C31 -9.3(11) . . . . ?
O1 C26 C27 C28 172.1(7) . . . . ?
O1 C26 C25 P1 10.2(9) . . . . ?
O1 C26 C25 C30 -173.3(7) . . . . ?
O1 C37 C32 C31 5.2(12) . . . . ?
O1 C37 C32 C33 -176.4(7) . . . . ?
N3 C52 C53 C54 2.0(12) . . . . ?
N3 C56 C57 N4 7.5(10) . . . . ?
N3 C56 C57 C58 -171.6(7) . . . . ?
N3 C56 C55 C54 1.7(13) . . . . ?
N2 C10 C9 C8 -0.9(12) . . . . ?
N2 C6 C5 N1 -9.6(10) . . . . ?
N2 C6 C5 C4 166.6(8) . . . . ?
N2 C6 C7 C8 -6.6(13) . . . . ?
N4 C57 C58 C59 3.5(13) . . . . ?
N4 C61 C60 C59 0.9(14) . . . . ?
C84 O2 C77 C76 145.3(6) . . . . ?
C84 O2 C77 C78 -33.3(9) . . . . ?
C84 C85 C86 C87 -3.8(11) . . . . ?
C84 C83 C88 C87 1.0(12) . . . . ?
C84 C83 C82 C78 -29.9(10) . . . . ?
C84 C83 C82 C90 -153.0(8) . . . . ?
C84 C83 C82 C89 88.7(9) . . . . ?
C64 P3 C76 C77 -172.3(6) . . . . ?
C64 P3 C76 C81 0.4(8) . . . . ?
C64 P3 C70 C71 67.1(6) . . . . ?
C64 P3 C70 C75 -115.3(7) . . . . ?
C64 C69 C68 C67 -0.4(12) . . . . ?
C26 O1 C37 C36 164.7(6) . . . . ?
C26 O1 C37 C32 -16.4(10) . . . . ?
C26 C27 C28 C29 2.4(13) . . . . ?
C26 C25 C30 C29 -0.2(12) . . . . ?
N1 C5 C4 C3 -0.9(13) . . . . ?
N1 C1 C2 C3 2.7(13) . . . . ?
C85 P4 C97 C98 111.2(7) . . . . ?
C85 P4 C97 C102 -66.6(7) . . . . ?
C85 P4 C91 C92 -46.8(7) . . . . ?
C85 P4 C91 C96 143.9(7) . . . . ?
C85 C84 C83 C88 -4.7(11) . . . . ?
C85 C84 C83 C82 176.1(7) . . . . ?
C85 C86 C87 C88 0.5(13) . . . . ?
C76 P3 C64 C65 -75.0(6) . . . . ?
C76 P3 C64 C69 103.1(6) . . . . ?
C76 P3 C70 C71 172.5(6) . . . . ?
C76 P3 C70 C75 -9.9(8) . . . . ?
C76 C77 C78 C79 -1.1(12) . . . . ?
C76 C77 C78 C82 179.1(7) . . . . ?
C76 C81 C80 C79 0.3(14) . . . . ?
C10 N2 C6 C5 -174.3(6) . . . . ?
C10 N2 C6 C7 5.7(11) . . . . ?
C10 C9 C8 C7 0.0(13) . . . . ?
C92 C91 C96 C95 1.9(12) . . . . ?
C19 P1 C13 C14 144.9(6) . . . . ?
C19 P1 C13 C18 -34.2(7) . . . . ?
C19 P1 C25 C26 -106.0(6) . . . . ?
C19 P1 C25 C30 77.7(8) . . . . ?
C19 C20 C21 C22 -0.6(14) . . . . ?
C19 C24 C23 C22 -1.6(16) . . . . ?
C52 N3 C56 C57 175.9(7) . . . . ?
C52 N3 C56 C55 -1.5(11) . . . . ?
C52 C53 C54 C55 -1.8(13) . . . . ?
C67 C66 C65 C64 -0.6(11) . . . . ?
C83 C84 C85 P4 -172.7(6) . . . . ?
C83 C84 C85 C86 6.1(11) . . . . ?
C83 C88 C87 C86 0.9(13) . . . . ?
C56 N3 C52 C53 -0.4(11) . . . . ?
C56 N3 C52 C63 -178.5(7) . . . . ?
C56 C57 C58 C59 -177.4(8) . . . . ?
C56 C55 C54 C53 0.0(13) . . . . ?
C66 C67 C68 C69 -0.7(12) . . . . ?
C36 P2 C46 C47 48.5(7) . . . . ?
C36 P2 C46 C51 -141.3(7) . . . . ?
C36 P2 C40 C41 -108.0(7) . . . . ?
C36 P2 C40 C45 68.3(8) . . . . ?
C36 C35 C34 C33 1.1(13) . . . . ?
C36 C37 C32 C31 -176.1(7) . . . . ?
C36 C37 C32 C33 2.3(12) . . . . ?
C97 P4 C85 C84 -95.6(6) . . . . ?
C97 P4 C85 C86 85.7(7) . . . . ?
C97 P4 C91 C92 -154.5(6) . . . . ?
C97 P4 C91 C96 36.2(8) . . . . ?
C97 C98 C99 C100 0.8(14) . . . . ?
C97 C102 C101 C100 0.6(13) . . . . ?
C31 C27 C28 C29 -176.3(8) . . . . ?
C65 C64 C69 C68 1.0(11) . . . . ?
C35 C36 C37 O1 175.7(7) . . . . ?
C35 C36 C37 C32 -3.1(12) . . . . ?
C35 C34 C33 C32 -1.9(13) . . . . ?
C6 N2 C10 C9 -1.9(11) . . . . ?
C6 N2 C10 C11 179.2(7) . . . . ?
C6 C5 C4 C3 -176.9(8) . . . . ?
C6 C7 C8 C9 3.6(13) . . . . ?
C47 C46 C51 C50 -0.4(13) . . . . ?
C47 C48 C49 C50 -0.4(13) . . . . ?
C14 C13 C18 C17 -0.3(11) . . . . ?
C69 C64 C65 C66 -0.5(11) . . . . ?
C57 N4 C61 C62 176.6(7) . . . . ?
C57 N4 C61 C60 -3.4(11) . . . . ?
C57 C56 C55 C54 -175.5(8) . . . . ?
C57 C58 C59 C60 -5.9(14) . . . . ?
C15 C14 C13 P1 -178.5(6) . . . . ?
C15 C14 C13 C18 0.6(11) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C71 C72 C73 C74 4.4(15) . . . . ?
C68 C67 C66 C65 1.2(12) . . . . ?
C77 O2 C84 C85 -143.4(6) . . . . ?
C77 O2 C84 C83 35.7(9) . . . . ?
C77 C76 C81 C80 1.1(12) . . . . ?
C77 C78 C82 C83 32.4(10) . . . . ?
C77 C78 C82 C90 155.2(8) . . . . ?
C77 C78 C82 C89 -85.6(9) . . . . ?
C91 P4 C85 C84 156.0(6) . . . . ?
C91 P4 C85 C86 -22.7(7) . . . . ?
C91 P4 C97 C98 -139.9(7) . . . . ?
C91 P4 C97 C102 42.3(7) . . . . ?
C91 C92 C93 C94 0.7(12) . . . . ?
C81 C76 C77 O2 -179.2(7) . . . . ?
C81 C76 C77 C78 -0.7(12) . . . . ?
C88 C83 C82 C78 151.0(8) . . . . ?
C88 C83 C82 C90 27.9(11) . . . . ?
C88 C83 C82 C89 -90.4(10) . . . . ?
C27 C26 C25 P1 -171.4(6) . . . . ?
C27 C26 C25 C30 5.0(12) . . . . ?
C27 C31 C32 C37 3.6(11) . . . . ?
C27 C31 C32 C33 -174.7(7) . . . . ?
C27 C28 C29 C30 2.2(14) . . . . ?
C46 P2 C36 C35 24.9(8) . . . . ?
C46 P2 C36 C37 -156.7(6) . . . . ?
C46 P2 C40 C41 142.9(7) . . . . ?
C46 P2 C40 C45 -40.8(8) . . . . ?
C46 C47 C48 C49 -0.3(13) . . . . ?
C48 C47 C46 P2 171.1(6) . . . . ?
C48 C47 C46 C51 0.7(12) . . . . ?
C48 C49 C50 C51 0.6(14) . . . . ?
C13 P1 C19 C20 -59.4(7) . . . . ?
C13 P1 C19 C24 127.9(7) . . . . ?
C13 P1 C25 C26 147.7(6) . . . . ?
C13 P1 C25 C30 -28.6(8) . . . . ?
C13 C14 C15 C16 -0.6(12) . . . . ?
C13 C18 C17 C16 0.0(11) . . . . ?
C70 P3 C64 C65 32.0(7) . . . . ?
C70 P3 C64 C69 -149.8(6) . . . . ?
C70 P3 C76 C77 81.3(7) . . . . ?
C70 P3 C76 C81 -106.0(7) . . . . ?
C70 C71 C72 C73 0.0(13) . . . . ?
C70 C75 C74 C73 1.5(16) . . . . ?
C37 O1 C26 C27 18.5(10) . . . . ?
C37 O1 C26 C25 -163.1(6) . . . . ?
C37 C36 C35 C34 1.2(11) . . . . ?
C61 N4 C57 C56 -177.9(7) . . . . ?
C61 N4 C57 C58 1.2(11) . . . . ?
C5 N1 C1 C2 -2.2(12) . . . . ?
C5 N1 C1 C12 -179.7(8) . . . . ?
C5 C6 C7 C8 173.4(8) . . . . ?
C5 C4 C3 C2 1.4(14) . . . . ?
C40 P2 C36 C35 -85.3(7) . . . . ?
C40 P2 C36 C37 93.1(6) . . . . ?
C40 P2 C46 C47 155.9(6) . . . . ?
C40 P2 C46 C51 -34.0(8) . . . . ?
C40 C41 C42 C43 0.4(16) . . . . ?
C40 C45 C44 C43 -0.2(15) . . . . ?
C25 P1 C19 C20 -166.0(6) . . . . ?
C25 P1 C19 C24 21.2(8) . . . . ?
C25 P1 C13 C14 -108.8(6) . . . . ?
C25 P1 C13 C18 72.2(7) . . . . ?
C25 C26 C27 C31 172.5(7) . . . . ?
C25 C26 C27 C28 -6.2(12) . . . . ?
C25 C30 C29 C28 -3.3(14) . . . . ?
C34 C33 C32 C31 178.7(8) . . . . ?
C34 C33 C32 C37 0.3(12) . . . . ?
C79 C78 C82 C83 -147.3(8) . . . . ?
C79 C78 C82 C90 -24.5(11) . . . . ?
C79 C78 C82 C89 94.6(9) . . . . ?
C78 C79 C80 C81 -2.2(14) . . . . ?
C17 C16 C15 C14 0.3(11) . . . . ?
C32 C31 C27 C26 -1.8(11) . . . . ?
C32 C31 C27 C28 176.8(7) . . . . ?
C98 C97 C102 C101 1.5(12) . . . . ?
C98 C99 C100 C101 1.3(14) . . . . ?
C82 C83 C88 C87 -179.8(8) . . . . ?
C20 C19 C24 C23 0.4(14) . . . . ?
C20 C21 C22 C23 -0.6(15) . . . . ?
C95 C94 C93 C92 1.6(13) . . . . ?
C21 C22 C23 C24 1.7(17) . . . . ?
C49 C50 C51 C46 -0.3(14) . . . . ?
C41 C40 C45 C44 -1.7(13) . . . . ?
C41 C42 C43 C44 -2.3(18) . . . . ?
C80 C79 C78 C77 2.5(12) . . . . ?
C80 C79 C78 C82 -177.7(8) . . . . ?
C24 C19 C20 C21 0.6(13) . . . . ?
C99 C100 C101 C102 -2.0(14) . . . . ?
C58 C59 C60 C61 3.8(14) . . . . ?
C96 C95 C94 C93 -2.1(14) . . . . ?
C94 C95 C96 C91 0.4(14) . . . . ?
C93 C92 C91 P4 -172.0(6) . . . . ?
C93 C92 C91 C96 -2.5(11) . . . . ?
C62 C61 C60 C59 -179.1(9) . . . . ?
C72 C71 C70 P3 174.2(6) . . . . ?
C72 C71 C70 C75 -3.5(12) . . . . ?
C72 C73 C74 C75 -5.1(16) . . . . ?
C102 C97 C98 C99 -2.2(12) . . . . ?
C45 C40 C41 C42 1.6(14) . . . . ?
C45 C44 C43 C42 2.2(17) . . . . ?
C7 C6 C5 N1 170.3(8) . . . . ?
C7 C6 C5 C4 -13.4(12) . . . . ?
C39 C31 C27 C26 119.9(8) . . . . ?
C39 C31 C27 C28 -61.6(10) . . . . ?
C39 C31 C32 C37 -117.8(9) . . . . ?
C39 C31 C32 C33 64.0(10) . . . . ?
C38 C31 C27 C26 -119.7(8) . . . . ?
C38 C31 C27 C28 58.9(10) . . . . ?
C38 C31 C32 C37 121.0(8) . . . . ?
C38 C31 C32 C33 -57.2(10) . . . . ?
C1 N1 C5 C6 177.5(7) . . . . ?
C1 N1 C5 C4 1.3(12) . . . . ?
C1 C2 C3 C4 -2.2(14) . . . . ?
C55 C56 C57 N4 -175.1(7) . . . . ?
C55 C56 C57 C58 5.8(12) . . . . ?
C11 C10 C9 C8 177.9(9) . . . . ?
C63 C52 C53 C54 -179.9(8) . . . . ?
C74 C75 C70 P3 -174.8(8) . . . . ?
C74 C75 C70 C71 2.8(13) . . . . ?
C12 C1 C2 C3 -179.8(9) . . . . ?

_olex2_date_sample_data_collection 2021-03-11
_olex2_date_sample_submission    2021-03-04
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM042
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.630(6)
2 0.370(6)

####################################################################### 
# 
# 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_mem067_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081390'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer.unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H38 Cu N2 O P2, C32 H12 B F24, C6 H12'
_chemical_formula_sum            'C85 H62 B Cu F24 N2 O P2'
_chemical_formula_weight         1719.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2327(4)
_cell_length_b                   30.8018(9)
_cell_length_c                   18.4314(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.048(2)
_cell_angle_gamma                90
_cell_volume                     8060.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.596
_cell_measurement_theta_min      4.811
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58689
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.110
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12748
_reflns_number_total             14521
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         14521
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.096
_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)+(0.0788P)²+30.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2156
_refine_special_details          
;
Many CF3 groups are orientationally disordered over 2 or 3 
configurations: SADI restraints and isotroic refinement were employed.

The bipy ligand is also diordered over two orientations:
afix66 restraints were used to treat the aromatic rings.
;
_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
 C75-C73 \\sim C75-F3 \\sim C75-F25 \\sim C75-F13
 with sigma of 0.02
 F3-F25 \\sim F3-F13 \\sim F25-F13
 with sigma of 0.04
 C75-F29 \\sim C75-F30 \\sim C75-F28 \\sim C75-C73
 with sigma of 0.02
 F29-F30 \\sim F29-F28 \\sim F30-F28
 with sigma of 0.04
 F21-F7 \\sim F21-F23 \\sim F7-F23
 with sigma of 0.04
 C59-F21 \\sim C59-F7 \\sim C59-F23 \\sim C59-C57
 with sigma of 0.02
 C85-C57 \\sim C85-F31 \\sim C85-F32 \\sim C85-F33
 with sigma of 0.02
 F31-F32 \\sim F32-F33
 with sigma of 0.04
 C85-C57 \\sim C59-C57
 with sigma of 0.02
 F14-F2 \\sim F14-F5 \\sim F2-F5
 with sigma of 0.04
 C76-F14 \\sim C76-F2 \\sim C76-C71 \\sim C76-F5
 with sigma of 0.02
 C76-F35 \\sim C76-F36 \\sim C76-F34 \\sim C76-C71
 with sigma of 0.02
 F35-F36 \\sim F35-F34 \\sim F36-F34
 with sigma of 0.04
 F11-F15 \\sim F11-F17 \\sim F15-F17
 with sigma of 0.04
 C60-F11 \\sim C60-F15 \\sim C60-C55 \\sim C60-F17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) =
Uanis(N3) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C22) = Uanis(N2) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) =
Uanis(C6) = Uanis(C11) = Uanis(N4) = Uanis(C21) = Uanis(C20) = Uanis(C19) =
Uanis(C18) = Uanis(C17)
Uiso(C85) = Uiso(C59)
Uanis(F31) = Uanis(F23) = Uanis(F32) = Uanis(F7) = Uanis(F33) = Uanis(F21)
Uiso(F2) = Uiso(F36) = Uiso(F5) = Uiso(F35) = Uiso(F34) = Uiso(F14)
4. Others
 Fixed Sof: F14(0.5) N1(0.5) C5(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5) C2(0.5)
 H2(0.5) C1(0.5) H1(0.5) F24(0.4) N2(0.5) C10(0.5) C9(0.5) H9(0.5) C8(0.5)
 H8(0.5) C7(0.5) H7(0.5) C6(0.5) F7(0.65) F2(0.5) F9(0.4) F19(0.4) F5(0.5)
 F21(0.65) F23(0.65) C59(0.65) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) N3(0.5)
 C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 N4(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5)
 H18(0.5) C17(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) F3(0.4) F25(0.4)
 F13(0.4) F29(0.2) F30(0.2) F28(0.2) F31(0.35) F32(0.35) C85(0.35) F33(0.35)
 F35(0.5) F36(0.5) F34(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C02X(H02A,H02B), C031(H03A,H03B), C032(H03C,H03D), C033(H03E,H03F), C034(H03G,
 H03H), C035(H03I,H03J)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C62(H62), C40(H40), C37(H37), C66(H66),
 C24(H24), C64(H64), C9(H9), C8(H8), C7(H7), C78(H78), C012(H012), C70(H70),
 C82(H82), C30(H30), C74(H74), C80(H80), C39(H39), C01H(H01H), C38(H38),
 C01L(H01L), C28(H28), C01N(H01N), C48(H48), C72(H72), C42(H42), C54(H54),
 C31(H31), C46(H46), C25(H25), C32(H32), C27(H27), C58(H58), C26(H26), C34(H34),
  C49(H49), C52(H52), C56(H56), C33(H33), C45(H45), C44(H44), C51(H51),
 C50(H50), C43(H43), C13(H13), C14(H14), C15(H15), C21(H21), C20(H20), C19(H19),
  C18(H18)
5.c Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N2(C10,C9,C8,C7,C6), N3(C12,C13,C14,C15,C16), N4(C21,C20,
 C19,C18,C17)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04705(4) 0.55459(2) 0.72808(3) 0.03158(17) Uani 1 1 d . . . . .
P1 P 0.01910(7) 0.52742(3) 0.83909(5) 0.0272(2) Uani 1 1 d . . . . .
P2 P 0.19728(7) 0.57422(3) 0.71414(6) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.15599(19) 0.59376(9) 0.86661(15) 0.0295(6) Uani 1 1 d . . . . .
F1 F -0.4507(2) 0.37612(11) 1.00866(17) 0.0585(8) Uani 1 1 d . . . . .
F4 F -0.3052(2) 0.49250(11) 0.78158(19) 0.0631(9) Uani 1 1 d . . . . .
F6 F -0.2120(2) 0.47099(11) 0.7036(2) 0.0641(9) Uani 1 1 d . . . . .
F8 F -0.3065(3) 0.52379(10) 0.6781(2) 0.0748(11) Uani 1 1 d . . . . .
F10 F -0.5963(3) 0.49180(11) 0.5417(2) 0.0784(11) Uani 1 1 d . . . . .
F12 F -0.5853(2) 0.40451(15) 1.01850(18) 0.0777(12) Uani 1 1 d . . . . .
F14 F -0.2891(6) 0.2687(3) 0.9704(5) 0.0660(8) Uiso 0.5 1 d D . P A 1
F16 F -0.4857(4) 0.43610(11) 0.9564(2) 0.0879(14) Uani 1 1 d . . . . .
F18 F -0.6767(3) 0.43939(17) 0.5776(2) 0.1008(16) Uani 1 1 d . . . . .
F20 F -0.5867(4) 0.43128(16) 0.4934(2) 0.1038(17) Uani 1 1 d . . . . .
N1 N -0.0197(4) 0.5230(2) 0.6427(3) 0.0456(5) Uani 0.5 1 d G . P B 1
C5 C -0.0995(5) 0.54417(16) 0.6126(4) 0.0456(5) Uani 0.5 1 d G . P B 1
C4 C -0.1555(4) 0.5246(2) 0.5571(3) 0.0456(5) Uani 0.5 1 d G . P B 1
H4 H -0.210024 0.539032 0.536541 0.055 Uiso 0.5 1 calc R U P B 1
C3 C -0.1317(4) 0.4838(2) 0.5316(3) 0.0456(5) Uani 0.5 1 d G . P B 1
H3 H -0.170018 0.470441 0.493675 0.055 Uiso 0.5 1 calc R U P B 1
C2 C -0.0519(5) 0.46269(16) 0.5617(3) 0.0456(5) Uani 0.5 1 d G . P B 1
H2 H -0.035688 0.434839 0.544267 0.055 Uiso 0.5 1 calc R U P B 1
C1 C 0.0041(4) 0.48228(19) 0.6172(4) 0.0456(5) Uani 0.5 1 d G . P B 1
H1 H 0.058635 0.467829 0.637726 0.055 Uiso 0.5 1 calc R U P B 1
F22 F -0.7903(3) 0.28495(15) 0.7978(3) 0.1055(17) Uani 1 1 d . . . . .
C36 C 0.1920(3) 0.55578(12) 0.8977(2) 0.0263(8) Uani 1 1 d . . . . .
C35 C 0.1282(3) 0.52142(13) 0.8958(2) 0.0260(8) Uani 1 1 d . . . . .
C23 C -0.0538(3) 0.56475(13) 0.8869(2) 0.0301(9) Uani 1 1 d . . . . .
C61 C -0.4401(3) 0.38085(13) 0.6882(2) 0.0280(8) Uani 1 1 d . . . . .
C62 C -0.3697(3) 0.41125(13) 0.7078(2) 0.0295(8) Uani 1 1 d . . . . .
H62 H -0.318306 0.402745 0.740366 0.035 Uiso 1 1 calc R U . . .
F24 F -0.0771(7) 0.3358(3) 0.6667(6) 0.050(3) Uiso 0.4 1 d . . P C 1
C69 C -0.3432(3) 0.31565(12) 0.7589(2) 0.0275(8) Uani 1 1 d . . . . .
C40 C 0.1572(3) 0.48287(13) 0.9303(2) 0.0308(9) Uani 1 1 d . . . . .
H40 H 0.114639 0.459133 0.931195 0.037 Uiso 1 1 calc R U . . .
C77 C -0.5215(3) 0.34065(12) 0.7890(2) 0.0294(8) Uani 1 1 d . . . . .
C37 C 0.2824(3) 0.55216(14) 0.9298(2) 0.0342(9) Uani 1 1 d . . . . .
H37 H 0.325009 0.575898 0.929740 0.041 Uiso 1 1 calc R U . . .
C00R C 0.2147(3) 0.62520(12) 0.8391(2) 0.0297(8) Uani 1 1 d . . . . .
C66 C -0.5131(3) 0.39576(14) 0.6393(2) 0.0319(9) Uani 1 1 d . . . . .
H66 H -0.563474 0.376606 0.625222 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0234(3) 0.58637(13) 0.9499(2) 0.0337(9) Uani 1 1 d . . . . .
H24 H 0.036804 0.580038 0.973160 0.040 Uiso 1 1 calc R U . . .
F26 F -0.8288(3) 0.3294(2) 0.8775(3) 0.121(2) Uani 1 1 d . . . . .
C00V C 0.2346(3) 0.62277(12) 0.7663(2) 0.0293(8) Uani 1 1 d . . . . .
C64 C -0.4445(3) 0.46721(14) 0.6319(2) 0.0335(9) Uani 1 1 d . . . . .
H64 H -0.445668 0.495930 0.613016 0.040 Uiso 1 1 calc R U . . .
C63 C -0.3728(3) 0.45358(13) 0.6811(2) 0.0312(9) Uani 1 1 d . . . . .
N2 N -0.0582(4) 0.60209(19) 0.6923(4) 0.0456(5) Uani 0.5 1 d G . P B 1
C10 C -0.0743(4) 0.64170(19) 0.7253(3) 0.0456(5) Uani 0.5 1 d G . P B 1
C9 C -0.1577(4) 0.66412(17) 0.7080(4) 0.0456(5) Uani 0.5 1 d G . P B 1
H9 H -0.168683 0.691194 0.730582 0.055 Uiso 0.5 1 calc R U P B 1
C8 C -0.2249(4) 0.6469(2) 0.6576(4) 0.0456(5) Uani 0.5 1 d G . P B 1
H8 H -0.281832 0.662241 0.645796 0.055 Uiso 0.5 1 calc R U P B 1
C7 C -0.2088(4) 0.6073(2) 0.6246(3) 0.0456(5) Uani 0.5 1 d G . P B 1
H7 H -0.254690 0.595550 0.590182 0.055 Uiso 0.5 1 calc R U P B 1
C6 C -0.1254(4) 0.58489(17) 0.6419(4) 0.0456(5) Uani 0.5 1 d G . P B 1
F27 F -0.8251(3) 0.34832(19) 0.7674(3) 0.1095(16) Uani 1 1 d . . . . .
C79 C -0.5562(3) 0.37363(13) 0.9049(2) 0.0338(9) Uani 1 1 d . . . . .
C78 C -0.4940(3) 0.36383(12) 0.8524(2) 0.0296(8) Uani 1 1 d . . . . .
H78 H -0.430516 0.373239 0.859678 0.036 Uiso 1 1 calc R U . . .
C012 C 0.2821(3) 0.65764(14) 0.7373(3) 0.0356(9) Uani 1 1 d . . . . .
H012 H 0.296467 0.656995 0.687803 0.043 Uiso 1 1 calc R U . . .
C70 C -0.3240(3) 0.29837(12) 0.8287(2) 0.0297(8) Uani 1 1 d . . . . .
H70 H -0.372331 0.298736 0.861781 0.036 Uiso 1 1 calc R U . . .
C65 C -0.5144(3) 0.43762(14) 0.6108(2) 0.0329(9) Uani 1 1 d . . . . .
C82 C -0.6164(3) 0.32886(14) 0.7812(2) 0.0351(9) Uani 1 1 d . . . . .
H82 H -0.638856 0.313502 0.738803 0.042 Uiso 1 1 calc R U . . .
C30 C -0.1154(3) 0.46867(14) 0.8891(2) 0.0340(9) Uani 1 1 d . . . . .
H30 H -0.138232 0.492086 0.916462 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2914(3) 0.53644(14) 0.7427(2) 0.0364(10) Uani 1 1 d . . . . .
C29 C -0.0392(3) 0.47504(14) 0.8472(2) 0.0335(9) Uani 1 1 d . . . . .
F7 F -0.6644(6) 0.17613(18) 0.6951(5) 0.0966(12) Uani 0.65 1 d D . P D 1
C74 C -0.2689(3) 0.31319(14) 0.7132(2) 0.0333(9) Uani 1 1 d . . . . .
H74 H -0.278642 0.324389 0.665262 0.040 Uiso 1 1 calc R U . . .
C80 C -0.6500(3) 0.36120(15) 0.8960(3) 0.0376(10) Uani 1 1 d . . . . .
H80 H -0.692745 0.367842 0.931780 0.045 Uiso 1 1 calc R U . . .
F15 F -0.4496(5) 0.29441(19) 0.4450(2) 0.123(2) Uani 1 1 d D . . . .
C39 C 0.2469(3) 0.47884(15) 0.9631(3) 0.0384(10) Uani 1 1 d . . . . .
H39 H 0.265837 0.452431 0.986384 0.046 Uiso 1 1 calc R U . . .
C53 C -0.4843(3) 0.29529(14) 0.6687(3) 0.0350(9) Uani 1 1 d . . . . .
C81 C -0.6793(3) 0.33881(15) 0.8334(3) 0.0415(11) Uani 1 1 d . . . . .
F2 F -0.1477(5) 0.2892(2) 0.9645(4) 0.0660(8) Uiso 0.5 1 d D . P A 1
C01H C 0.3083(3) 0.69305(15) 0.7799(3) 0.0433(11) Uani 1 1 d . . . . .
H01H H 0.340149 0.716673 0.759399 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2213(4) 0.59003(14) 0.6216(2) 0.0393(10) Uani 1 1 d . . . . .
C38 C 0.3093(3) 0.51315(16) 0.9621(3) 0.0407(10) Uani 1 1 d . . . . .
H38 H 0.371417 0.509900 0.983801 0.049 Uiso 1 1 calc R U . . .
C71 C -0.2364(3) 0.28059(13) 0.8515(2) 0.0332(9) Uani 1 1 d D . . . .
C01L C 0.2412(3) 0.66040(14) 0.8819(3) 0.0396(10) Uani 1 1 d . . . . .
H01L H 0.227068 0.661314 0.931521 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1439(3) 0.57346(16) 0.8540(3) 0.0409(10) Uani 1 1 d . . . . .
H28 H -0.165546 0.558524 0.810953 0.049 Uiso 1 1 calc R U . . .
C01N C 0.2886(4) 0.69437(15) 0.8518(3) 0.0453(11) Uani 1 1 d . . . . .
H01N H 0.307599 0.718713 0.880875 0.054 Uiso 1 1 calc R U . . .
C48 C 0.1515(4) 0.61380(15) 0.5820(2) 0.0428(11) Uani 1 1 d . . . . .
H48 H 0.094159 0.620437 0.603030 0.051 Uiso 1 1 calc R U . . .
F17 F -0.5140(4) 0.23520(18) 0.4300(3) 0.130(2) Uani 1 1 d D . . . .
F9 F -0.1420(5) 0.2796(3) 0.6131(4) 0.0375(15) Uiso 0.4 1 d . . P C 1
F19 F -0.0327(6) 0.2711(3) 0.7011(5) 0.055(2) Uiso 0.4 1 d . . P C 1
F5 F -0.1817(5) 0.2247(2) 0.9304(4) 0.0660(8) Uiso 0.5 1 d D . P A 1
C73 C -0.1814(3) 0.29519(14) 0.7344(3) 0.0378(10) Uani 1 1 d D . . . .
C72 C -0.1651(3) 0.27869(14) 0.8042(3) 0.0355(10) Uani 1 1 d . . . . .
H72 H -0.105803 0.266278 0.819354 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2710(4) 0.49231(15) 0.7467(3) 0.0498(13) Uani 1 1 d . . . . .
H42 H 0.208958 0.482190 0.734065 0.060 Uiso 1 1 calc R U . . .
C67 C -0.5931(4) 0.45013(17) 0.5572(3) 0.0460(12) Uani 1 1 d . . . . .
F21 F -0.5420(6) 0.17575(19) 0.7621(4) 0.0966(12) Uani 0.65 1 d D . P D 1
C84 C -0.5203(4) 0.39743(16) 0.9715(3) 0.0424(11) Uani 1 1 d . . . . .
C54 C -0.4841(3) 0.29850(16) 0.5935(3) 0.0458(12) Uani 1 1 d . . . . .
H54 H -0.463090 0.324663 0.572671 0.055 Uiso 1 1 calc R U . . .
C31 C -0.1585(4) 0.42809(16) 0.8913(3) 0.0452(11) Uani 1 1 d . . . . .
H31 H -0.211547 0.424201 0.919191 0.054 Uiso 1 1 calc R U . . .
C68 C -0.2990(4) 0.48498(16) 0.7102(3) 0.0469(12) Uani 1 1 d . . . . .
C46 C 0.3824(4) 0.55018(17) 0.7620(3) 0.0473(12) Uani 1 1 d . . . . .
H46 H 0.397357 0.580198 0.759920 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0806(4) 0.61741(15) 0.9795(3) 0.0489(13) Uani 1 1 d . . . . .
H25 H -0.058884 0.632606 1.022331 0.059 Uiso 1 1 calc R U . . .
C32 C -0.1249(4) 0.39379(17) 0.8535(3) 0.0584(15) Uani 1 1 d . . . . .
H32 H -0.154502 0.366208 0.855241 0.070 Uiso 1 1 calc R U . . .
F11 F -0.5940(5) 0.2930(3) 0.4437(3) 0.180(4) Uani 1 1 d D . . . .
C27 C -0.2011(4) 0.60383(18) 0.8844(3) 0.0567(15) Uani 1 1 d . . . . .
H27 H -0.262405 0.609441 0.862671 0.068 Uiso 1 1 calc R U . . .
C58 C -0.5136(3) 0.25552(15) 0.6964(3) 0.0461(12) Uani 1 1 d . . . . .
H58 H -0.513750 0.252332 0.747674 0.055 Uiso 1 1 calc R U . . .
B1 B -0.4466(3) 0.33306(14) 0.7260(3) 0.0278(9) Uani 1 1 d . . . . .
C26 C -0.1686(4) 0.62615(17) 0.9471(4) 0.0586(16) Uani 1 1 d . . . . .
H26 H -0.207336 0.647442 0.967391 0.070 Uiso 1 1 calc R U . . .
C76 C -0.2186(3) 0.26362(16) 0.9254(3) 0.0487(12) Uani 1 1 d D . . . .
C34 C -0.0051(4) 0.43954(18) 0.8098(3) 0.0576(15) Uani 1 1 d . . . . .
H34 H 0.048081 0.443013 0.781913 0.069 Uiso 1 1 calc R U . . .
F23 F -0.5433(6) 0.14386(17) 0.6603(4) 0.0966(12) Uani 0.65 1 d D . P D 1
C49 C 0.1661(5) 0.62774(18) 0.5121(3) 0.0571(15) Uani 1 1 d . . . . .
H49 H 0.119627 0.644735 0.485635 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3040(4) 0.57953(19) 0.5899(3) 0.0576(15) Uani 1 1 d . . . . .
H52 H 0.351866 0.563299 0.616206 0.069 Uiso 1 1 calc R U . . .
C57 C -0.5424(4) 0.22065(16) 0.6529(4) 0.0576(15) Uani 1 1 d D . . . .
C56 C -0.5434(4) 0.22500(19) 0.5783(4) 0.070(2) Uani 1 1 d . . . . .
H56 H -0.563953 0.201465 0.547890 0.084 Uiso 1 1 calc R U . . .
C55 C -0.5144(4) 0.2639(2) 0.5470(3) 0.0598(16) Uani 1 1 d D . . . .
C75 C -0.1077(4) 0.29373(18) 0.6836(3) 0.0558(14) Uani 1 1 d D . . . .
C83 C -0.7799(4) 0.3253(2) 0.8204(4) 0.0619(16) Uani 1 1 d . . . . .
C33 C -0.0482(5) 0.39934(19) 0.8131(4) 0.0711(19) Uani 1 1 d . . . . .
H33 H -0.024620 0.375460 0.787297 0.085 Uiso 1 1 calc R U . . .
C45 C 0.4520(4) 0.5205(2) 0.7843(3) 0.0661(17) Uani 1 1 d . . . . .
H45 H 0.514248 0.530255 0.797367 0.079 Uiso 1 1 calc R U . . .
C59 C -0.5712(7) 0.1807(3) 0.6911(5) 0.062(2) Uiso 0.65 1 d D . P D 1
C44 C 0.4312(5) 0.4770(2) 0.7875(4) 0.074(2) Uani 1 1 d . . . . .
H44 H 0.479002 0.456728 0.802413 0.089 Uiso 1 1 calc R U . . .
C51 C 0.3159(6) 0.5931(2) 0.5188(3) 0.076(2) Uani 1 1 d . . . . .
H51 H 0.372012 0.585737 0.496640 0.091 Uiso 1 1 calc R U . . .
C50 C 0.2486(6) 0.6167(2) 0.4810(3) 0.071(2) Uani 1 1 d . . . . .
H50 H 0.258053 0.625775 0.432783 0.086 Uiso 1 1 calc R U . . .
C43 C 0.3418(6) 0.46302(18) 0.7694(4) 0.074(2) Uani 1 1 d . . . . .
H43 H 0.327501 0.432964 0.772169 0.088 Uiso 1 1 calc R U . . .
C60 C -0.5210(5) 0.2703(2) 0.4697(4) 0.080(2) Uani 1 1 d D . . . .
C02X C -0.1046(6) 0.6656(3) 0.4664(5) 0.095(3) Uani 1 1 d . . . . .
H02A H -0.095412 0.638686 0.495495 0.113 Uiso 1 1 calc R U . . .
H02B H -0.065399 0.663414 0.424306 0.113 Uiso 1 1 calc R U . . .
C11 C -0.0015(7) 0.6591(3) 0.7776(5) 0.0456(5) Uani 0.5 1 d . . P B 1
H11A H 0.015830 0.637040 0.814439 0.068 Uiso 0.5 1 calc R U P B 1
H11B H -0.025832 0.684874 0.801263 0.068 Uiso 0.5 1 calc R U P B 1
H11C H 0.054081 0.667075 0.752093 0.068 Uiso 0.5 1 calc R U P B 1
C031 C -0.2281(6) 0.7109(3) 0.4026(5) 0.097(3) Uani 1 1 d . . . . .
H03A H -0.296895 0.713166 0.390898 0.117 Uiso 1 1 calc R U . . .
H03B H -0.196848 0.711750 0.356300 0.117 Uiso 1 1 calc R U . . .
C032 C -0.2068(6) 0.6693(3) 0.4394(5) 0.096(3) Uani 1 1 d . . . . .
H03C H -0.222861 0.645201 0.405105 0.115 Uiso 1 1 calc R U . . .
H03D H -0.246640 0.666290 0.481024 0.115 Uiso 1 1 calc R U . . .
C033 C -0.0937(6) 0.7458(3) 0.4761(6) 0.102(3) Uani 1 1 d . . . . .
H03E H -0.053828 0.749147 0.434593 0.123 Uiso 1 1 calc R U . . .
H03F H -0.078204 0.769776 0.510785 0.123 Uiso 1 1 calc R U . . .
C034 C -0.0727(6) 0.7039(4) 0.5123(5) 0.102(3) Uani 1 1 d . . . . .
H03G H -0.104020 0.703012 0.558608 0.122 Uiso 1 1 calc R U . . .
H03H H -0.003938 0.701742 0.524247 0.122 Uiso 1 1 calc R U . . .
C035 C -0.1952(6) 0.7490(3) 0.4493(6) 0.110(3) Uani 1 1 d . . . . .
H03I H -0.204970 0.776046 0.420785 0.132 Uiso 1 1 calc R U . . .
H03J H -0.234227 0.750821 0.491625 0.132 Uiso 1 1 calc R U . . .
N3 N -0.0356(5) 0.5314(2) 0.6411(3) 0.0456(5) Uani 0.5 1 d G . P B 2
C12 C -0.0285(4) 0.49263(18) 0.6032(4) 0.0456(5) Uani 0.5 1 d G . P B 2
C13 C -0.0902(5) 0.48407(17) 0.5430(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H13 H -0.085312 0.457597 0.517057 0.055 Uiso 0.5 1 calc R U P B 2
C14 C -0.1589(4) 0.5142(2) 0.5207(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H14 H -0.201017 0.508387 0.479596 0.055 Uiso 0.5 1 calc R U P B 2
C15 C -0.1660(4) 0.55297(19) 0.5587(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H15 H -0.212963 0.573589 0.543448 0.055 Uiso 0.5 1 calc R U P B 2
C16 C -0.1044(5) 0.56153(17) 0.6188(4) 0.0456(5) Uani 0.5 1 d G . P B 2
N4 N -0.0370(4) 0.60552(18) 0.7117(4) 0.0456(5) Uani 0.5 1 d G . P B 2
C21 C -0.0323(4) 0.6426(2) 0.7548(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H21 H 0.019031 0.646602 0.789955 0.055 Uiso 0.5 1 calc R U P B 2
C20 C -0.1026(5) 0.67388(17) 0.7463(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H20 H -0.099396 0.699236 0.775754 0.055 Uiso 0.5 1 calc R U P B 2
C19 C -0.1777(4) 0.66806(19) 0.6948(4) 0.0456(5) Uani 0.5 1 d G . P B 2
H19 H -0.225824 0.689424 0.689078 0.055 Uiso 0.5 1 calc R U P B 2
C18 C -0.1825(4) 0.6310(2) 0.6518(3) 0.0456(5) Uani 0.5 1 d G . P B 2
H18 H -0.233826 0.626978 0.616602 0.055 Uiso 0.5 1 calc R U P B 2
C17 C -0.1122(5) 0.59970(17) 0.6602(3) 0.0456(5) Uani 0.5 1 d G . P B 2
C22 C 0.0448(7) 0.4635(3) 0.6288(6) 0.0456(5) Uani 0.5 1 d . . P B 2
H22A H 0.105512 0.478637 0.630491 0.068 Uiso 0.5 1 calc R U P B 2
H22B H 0.046361 0.438609 0.595831 0.068 Uiso 0.5 1 calc R U P B 2
H22C H 0.032811 0.453354 0.677692 0.068 Uiso 0.5 1 calc R U P B 2
F3 F -0.1183(7) 0.2635(3) 0.6346(5) 0.068(2) Uiso 0.4 1 d D . P C 2
F25 F -0.0190(5) 0.2895(3) 0.7190(4) 0.0435(16) Uiso 0.4 1 d D . P C 2
F13 F -0.0973(7) 0.3320(3) 0.6486(6) 0.054(3) Uiso 0.4 1 d D . P C 2
F29 F -0.0729(11) 0.2508(4) 0.6803(8) 0.051(3) Uiso 0.2 1 d D . P C 3
F30 F -0.1312(16) 0.2982(8) 0.6122(8) 0.079(6) Uiso 0.2 1 d D . P C 3
F28 F -0.0291(14) 0.3162(8) 0.6950(14) 0.106(7) Uiso 0.2 1 d D . P C 3
F31 F -0.6057(10) 0.1538(3) 0.6160(8) 0.0966(12) Uani 0.35 1 d D . P D 2
F32 F -0.5246(10) 0.1656(4) 0.7303(8) 0.0966(12) Uani 0.35 1 d D . P D 2
C85 C -0.5807(10) 0.1817(4) 0.6701(8) 0.062(2) Uiso 0.35 1 d D . P D 2
F33 F -0.6661(10) 0.1918(3) 0.6977(10) 0.0966(12) Uani 0.35 1 d D . P D 2
F35 F -0.2367(5) 0.2200(2) 0.9285(4) 0.0660(8) Uiso 0.5 1 d D . P A 2
F36 F -0.1324(5) 0.2701(2) 0.9551(4) 0.0660(8) Uiso 0.5 1 d D . P A 2
F34 F -0.2748(6) 0.2803(3) 0.9732(5) 0.0660(8) Uiso 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2714(12) . ?
Cu1 P2 2.2541(12) . ?
Cu1 N1 2.029(4) . ?
Cu1 N2 2.163(4) . ?
Cu1 N3 2.050(4) . ?
Cu1 N4 1.983(4) . ?
P1 C35 1.819(4) . ?
P1 C23 1.818(4) . ?
P1 C29 1.825(4) . ?
P2 C00V 1.836(4) . ?
P2 C41 1.824(5) . ?
P2 C47 1.830(4) . ?
O1 C36 1.385(5) . ?
O1 C00R 1.397(5) . ?
F1 C84 1.337(6) . ?
F4 C68 1.344(6) . ?
F6 C68 1.324(6) . ?
F8 C68 1.335(6) . ?
F10 C67 1.315(6) . ?
F12 C84 1.329(6) . ?
F14 C76 1.355(9) . ?
F16 C84 1.326(6) . ?
F18 C67 1.316(7) . ?
F20 C67 1.320(6) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.425(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
F22 C83 1.316(7) . ?
C36 C35 1.394(6) . ?
C36 C37 1.382(6) . ?
C35 C40 1.395(6) . ?
C23 C24 1.382(6) . ?
C23 C28 1.405(6) . ?
C61 C62 1.399(6) . ?
C61 C66 1.404(6) . ?
C61 B1 1.635(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(6) . ?
F24 C75 1.410(11) . ?
C69 C70 1.402(6) . ?
C69 C74 1.399(6) . ?
C69 B1 1.643(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(6) . ?
C77 C78 1.400(6) . ?
C77 C82 1.396(6) . ?
C77 B1 1.647(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C00R C00V 1.393(6) . ?
C00R C01L 1.378(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.392(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
F26 C83 1.308(7) . ?
C00V C012 1.395(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(6) . ?
C64 C65 1.385(6) . ?
C63 C68 1.499(6) . ?
N2 C10 1.3900 . ?
N2 C6 1.3900 . ?
C10 C9 1.3900 . ?
C10 C11 1.466(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
F27 C83 1.335(8) . ?
C79 C78 1.390(6) . ?
C79 C80 1.388(6) . ?
C79 C84 1.487(6) . ?
C78 H78 0.9500 . ?
C012 H012 0.9500 . ?
C012 C01H 1.380(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.399(6) . ?
C65 C67 1.491(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.394(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(6) . ?
C30 C31 1.394(6) . ?
C41 C42 1.393(7) . ?
C41 C46 1.385(7) . ?
C29 C34 1.398(7) . ?
F7 C59 1.341(9) . ?
C74 H74 0.9500 . ?
C74 C73 1.393(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(7) . ?
F15 C60 1.361(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(7) . ?
C53 C54 1.390(7) . ?
C53 C58 1.402(7) . ?
C53 B1 1.637(6) . ?
C81 C83 1.494(7) . ?
F2 C76 1.433(8) . ?
C01H H01H 0.9500 . ?
C01H C01N 1.374(7) . ?
C47 C48 1.397(7) . ?
C47 C52 1.388(7) . ?
C38 H38 0.9500 . ?
C71 C72 1.386(6) . ?
C71 C76 1.464(6) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(7) . ?
C01N H01N 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.389(7) . ?
F17 C60 1.314(7) . ?
F9 C75 1.423(9) . ?
F19 C75 1.297(10) . ?
F5 C76 1.310(7) . ?
C73 C72 1.388(7) . ?
C73 C75 1.455(6) . ?
C72 H72 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.394(9) . ?
F21 C59 1.354(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.416(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(9) . ?
F11 C60 1.313(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.394(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.385(7) . ?
C26 H26 0.9500 . ?
C76 F35 1.369(8) . ?
C76 F36 1.322(8) . ?
C76 F34 1.333(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(8) . ?
F23 C59 1.340(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.397(8) . ?
C57 C56 1.380(10) . ?
C57 C59 1.490(9) . ?
C57 C85 1.364(12) . ?
C56 H56 0.9500 . ?
C56 C55 1.404(10) . ?
C55 C60 1.436(8) . ?
C75 F3 1.296(9) . ?
C75 F25 1.387(8) . ?
C75 F13 1.357(9) . ?
C75 F29 1.415(11) . ?
C75 F30 1.341(13) . ?
C75 F28 1.320(14) . ?
C33 H33 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.374(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.363(11) . ?
C51 H51 0.9500 . ?
C51 C50 1.356(10) . ?
C50 H50 0.9500 . ?
C43 H43 0.9500 . ?
C02X H02A 0.9900 . ?
C02X H02B 0.9900 . ?
C02X C032 1.509(12) . ?
C02X C034 1.504(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C032 1.471(12) . ?
C031 C035 1.511(10) . ?
C032 H03C 0.9900 . ?
C032 H03D 0.9900 . ?
C033 H03E 0.9900 . ?
C033 H03F 0.9900 . ?
C033 C034 1.474(13) . ?
C033 C035 1.497(12) . ?
C034 H03G 0.9900 . ?
C034 H03H 0.9900 . ?
C035 H03I 0.9900 . ?
C035 H03J 0.9900 . ?
N3 C12 1.3900 . ?
N3 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C22 1.431(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.410(6) . ?
N4 C21 1.3900 . ?
N4 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F31 C85 1.346(12) . ?
F32 C85 1.410(13) . ?
C85 F33 1.385(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
P2 Cu1 P1 115.43(4) . . ?
N1 Cu1 P1 114.9(2) . . ?
N1 Cu1 P2 115.8(2) . . ?
N1 Cu1 N2 79.1(2) . . ?
N2 Cu1 P1 111.24(19) . . ?
N2 Cu1 P2 115.21(19) . . ?
N3 Cu1 P1 116.7(2) . . ?
N3 Cu1 P2 120.1(2) . . ?
N4 Cu1 P1 106.6(2) . . ?
N4 Cu1 P2 109.7(2) . . ?
N4 Cu1 N3 81.4(2) . . ?
C35 P1 Cu1 111.02(13) . . ?
C35 P1 C29 103.72(19) . . ?
C23 P1 Cu1 110.23(13) . . ?
C23 P1 C35 106.18(19) . . ?
C23 P1 C29 103.97(19) . . ?
C29 P1 Cu1 120.60(15) . . ?
C00V P2 Cu1 113.62(14) . . ?
C41 P2 Cu1 118.63(15) . . ?
C41 P2 C00V 100.9(2) . . ?
C41 P2 C47 104.9(2) . . ?
C47 P2 Cu1 114.77(17) . . ?
C47 P2 C00V 101.9(2) . . ?
C36 O1 C00R 121.5(3) . . ?
C5 N1 Cu1 114.2(3) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Cu1 125.7(3) . . ?
N1 C5 C4 120.0 . . ?
N1 C5 C6 119.2(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
O1 C36 C35 114.2(3) . . ?
C37 C36 O1 123.5(4) . . ?
C37 C36 C35 122.3(4) . . ?
C36 C35 P1 117.7(3) . . ?
C36 C35 C40 117.7(4) . . ?
C40 C35 P1 124.1(3) . . ?
C24 C23 P1 123.8(3) . . ?
C24 C23 C28 119.5(4) . . ?
C28 C23 P1 116.5(3) . . ?
C62 C61 C66 115.5(4) . . ?
C62 C61 B1 123.6(4) . . ?
C66 C61 B1 120.4(4) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.1(4) . . ?
C63 C62 H62 119.0 . . ?
C70 C69 B1 125.0(4) . . ?
C74 C69 C70 115.2(4) . . ?
C74 C69 B1 119.5(4) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C78 C77 B1 120.3(4) . . ?
C82 C77 C78 115.4(4) . . ?
C82 C77 B1 124.0(4) . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.4(4) . . ?
C38 C37 H37 120.8 . . ?
C00V C00R O1 118.7(4) . . ?
C01L C00R O1 119.0(4) . . ?
C01L C00R C00V 121.9(4) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 C61 122.3(4) . . ?
C65 C66 H66 118.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C00R C00V P2 118.5(3) . . ?
C00R C00V C012 117.7(4) . . ?
C012 C00V P2 123.8(3) . . ?
C63 C64 H64 121.1 . . ?
C63 C64 C65 117.8(4) . . ?
C65 C64 H64 121.1 . . ?
C62 C63 C68 118.3(4) . . ?
C64 C63 C62 121.3(4) . . ?
C64 C63 C68 120.3(4) . . ?
C10 N2 Cu1 126.3(3) . . ?
C10 N2 C6 120.0 . . ?
C6 N2 Cu1 112.0(3) . . ?
N2 C10 C9 120.0 . . ?
N2 C10 C11 118.6(6) . . ?
C9 C10 C11 121.4(6) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C6 C5 113.8(4) . . ?
C7 C6 C5 126.2(4) . . ?
C7 C6 N2 120.0 . . ?
C78 C79 C84 118.9(4) . . ?
C80 C79 C78 120.8(4) . . ?
C80 C79 C84 120.3(4) . . ?
C77 C78 H78 118.7 . . ?
C79 C78 C77 122.6(4) . . ?
C79 C78 H78 118.7 . . ?
C00V C012 H012 119.7 . . ?
C01H C012 C00V 120.6(4) . . ?
C01H C012 H012 119.7 . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.4(4) . . ?
C71 C70 H70 118.8 . . ?
C66 C65 C67 118.6(4) . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 C67 120.4(4) . . ?
C77 C82 H82 118.8 . . ?
C81 C82 C77 122.4(4) . . ?
C81 C82 H82 118.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C42 C41 P2 119.1(4) . . ?
C46 C41 P2 122.2(3) . . ?
C46 C41 C42 118.6(5) . . ?
C30 C29 P1 123.2(3) . . ?
C30 C29 C34 118.4(4) . . ?
C34 C29 P1 118.4(4) . . ?
C69 C74 H74 118.3 . . ?
C73 C74 C69 123.5(4) . . ?
C73 C74 H74 118.3 . . ?
C79 C80 H80 121.1 . . ?
C81 C80 C79 117.9(4) . . ?
C81 C80 H80 121.1 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C54 C53 C58 116.6(4) . . ?
C54 C53 B1 124.7(4) . . ?
C58 C53 B1 118.5(4) . . ?
C82 C81 C83 118.9(4) . . ?
C80 C81 C82 121.0(4) . . ?
C80 C81 C83 120.1(4) . . ?
C012 C01H H01H 119.8 . . ?
C01N C01H C012 120.4(4) . . ?
C01N C01H H01H 119.8 . . ?
C48 C47 P2 116.9(4) . . ?
C52 C47 P2 123.4(4) . . ?
C52 C47 C48 119.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C70 C71 C76 120.7(4) . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 C76 118.9(4) . . ?
C00R C01L H01L 120.4 . . ?
C00R C01L C01N 119.1(4) . . ?
C01N C01L H01L 120.4 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C01H C01N C01L 120.2(4) . . ?
C01H C01N H01N 119.9 . . ?
C01L C01N H01N 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C74 C73 C75 120.2(4) . . ?
C72 C73 C74 119.5(4) . . ?
C72 C73 C75 120.3(4) . . ?
C71 C72 C73 119.1(4) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(6) . . ?
C43 C42 H42 120.0 . . ?
F10 C67 F18 106.8(5) . . ?
F10 C67 F20 103.9(5) . . ?
F10 C67 C65 114.1(4) . . ?
F18 C67 F20 105.4(5) . . ?
F18 C67 C65 113.4(4) . . ?
F20 C67 C65 112.4(4) . . ?
F1 C84 C79 112.3(4) . . ?
F12 C84 F1 105.7(4) . . ?
F12 C84 C79 113.9(4) . . ?
F16 C84 F1 106.0(4) . . ?
F16 C84 F12 106.0(4) . . ?
F16 C84 C79 112.4(4) . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.9(5) . . ?
C55 C54 H54 119.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
F4 C68 C63 111.7(4) . . ?
F6 C68 F4 105.8(4) . . ?
F6 C68 F8 107.2(4) . . ?
F6 C68 C63 113.1(4) . . ?
F8 C68 F4 105.7(4) . . ?
F8 C68 C63 112.8(4) . . ?
C41 C46 H46 119.7 . . ?
C41 C46 C45 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C53 C58 H58 118.3 . . ?
C57 C58 C53 123.4(6) . . ?
C57 C58 H58 118.3 . . ?
C61 B1 C69 112.0(3) . . ?
C61 B1 C77 103.4(3) . . ?
C61 B1 C53 113.0(3) . . ?
C69 B1 C77 113.2(3) . . ?
C53 B1 C69 104.5(3) . . ?
C53 B1 C77 111.0(3) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
F14 C76 F2 98.9(5) . . ?
F14 C76 C71 116.2(5) . . ?
F2 C76 C71 109.9(5) . . ?
F5 C76 F14 111.9(6) . . ?
F5 C76 F2 101.7(5) . . ?
F5 C76 C71 115.8(5) . . ?
F35 C76 C71 111.6(5) . . ?
F36 C76 C71 115.2(5) . . ?
F36 C76 F35 107.6(5) . . ?
F36 C76 F34 104.5(6) . . ?
F34 C76 C71 113.8(5) . . ?
F34 C76 F35 103.2(6) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.5(5) . . ?
C33 C34 H34 119.8 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(6) . . ?
C50 C49 H49 120.2 . . ?
C47 C52 H52 120.4 . . ?
C47 C52 C51 119.1(6) . . ?
C51 C52 H52 120.4 . . ?
C58 C57 C59 116.6(6) . . ?
C56 C57 C58 118.9(5) . . ?
C56 C57 C59 124.5(6) . . ?
C85 C57 C58 130.9(9) . . ?
C85 C57 C56 109.9(8) . . ?
C57 C56 H56 119.7 . . ?
C57 C56 C55 120.7(5) . . ?
C55 C56 H56 119.7 . . ?
C54 C55 C60 119.4(6) . . ?
C56 C55 C54 118.6(6) . . ?
C56 C55 C60 121.8(6) . . ?
F24 C75 F9 99.9(7) . . ?
F24 C75 C73 111.2(5) . . ?
F9 C75 C73 112.4(5) . . ?
F19 C75 F24 106.7(7) . . ?
F19 C75 F9 106.6(6) . . ?
F19 C75 C73 118.3(6) . . ?
F3 C75 C73 114.6(6) . . ?
F3 C75 F25 108.5(7) . . ?
F3 C75 F13 107.8(7) . . ?
F25 C75 C73 111.9(5) . . ?
F13 C75 C73 112.7(6) . . ?
F13 C75 F25 100.3(6) . . ?
F29 C75 C73 109.1(7) . . ?
F30 C75 C73 119.1(10) . . ?
F30 C75 F29 96.8(11) . . ?
F28 C75 C73 121.5(12) . . ?
F28 C75 F29 101.6(13) . . ?
F28 C75 F30 104.6(14) . . ?
F22 C83 F27 103.5(6) . . ?
F22 C83 C81 113.5(5) . . ?
F26 C83 F22 107.0(6) . . ?
F26 C83 F27 106.4(6) . . ?
F26 C83 C81 113.7(5) . . ?
F27 C83 C81 112.1(5) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45 119.9 . . ?
F7 C59 F21 99.9(8) . . ?
F7 C59 C57 114.7(7) . . ?
F21 C59 C57 118.3(7) . . ?
F23 C59 F7 105.0(7) . . ?
F23 C59 F21 103.6(8) . . ?
F23 C59 C57 113.6(7) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44 120.0 . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 121.0(6) . . ?
C50 C51 H51 119.5 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(6) . . ?
C44 C43 H43 119.6 . . ?
F15 C60 C55 114.1(5) . . ?
F17 C60 F15 100.1(6) . . ?
F17 C60 C55 115.8(7) . . ?
F11 C60 F15 100.3(7) . . ?
F11 C60 F17 108.9(6) . . ?
F11 C60 C55 115.6(5) . . ?
H02A C02X H02B 107.9 . . ?
C032 C02X H02A 109.2 . . ?
C032 C02X H02B 109.2 . . ?
C034 C02X H02A 109.2 . . ?
C034 C02X H02B 109.2 . . ?
C034 C02X C032 111.9(7) . . ?
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 . . ?
H03A C031 H03B 108.0 . . ?
C032 C031 H03A 109.3 . . ?
C032 C031 H03B 109.3 . . ?
C032 C031 C035 111.6(8) . . ?
C035 C031 H03A 109.3 . . ?
C035 C031 H03B 109.3 . . ?
C02X C032 H03C 109.1 . . ?
C02X C032 H03D 109.1 . . ?
C031 C032 C02X 112.3(7) . . ?
C031 C032 H03C 109.1 . . ?
C031 C032 H03D 109.1 . . ?
H03C C032 H03D 107.9 . . ?
H03E C033 H03F 108.0 . . ?
C034 C033 H03E 109.3 . . ?
C034 C033 H03F 109.3 . . ?
C034 C033 C035 111.5(8) . . ?
C035 C033 H03E 109.3 . . ?
C035 C033 H03F 109.3 . . ?
C02X C034 H03G 109.0 . . ?
C02X C034 H03H 109.0 . . ?
C033 C034 C02X 112.9(8) . . ?
C033 C034 H03G 109.0 . . ?
C033 C034 H03H 109.0 . . ?
H03G C034 H03H 107.8 . . ?
C031 C035 H03I 109.0 . . ?
C031 C035 H03J 109.0 . . ?
C033 C035 C031 113.0(7) . . ?
C033 C035 H03I 109.0 . . ?
C033 C035 H03J 109.0 . . ?
H03I C035 H03J 107.8 . . ?
C12 N3 Cu1 129.4(3) . . ?
C12 N3 C16 120.0 . . ?
C16 N3 Cu1 110.5(3) . . ?
N3 C12 C13 120.0 . . ?
N3 C12 C22 116.7(6) . . ?
C13 C12 C22 123.3(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
N3 C16 C17 118.6(5) . . ?
C15 C16 N3 120.0 . . ?
C15 C16 C17 121.4(5) . . ?
C21 N4 Cu1 124.0(3) . . ?
C21 N4 C17 120.0 . . ?
C17 N4 Cu1 115.4(3) . . ?
N4 C21 H21 120.0 . . ?
C20 C21 N4 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
N4 C17 C16 113.0(5) . . ?
C18 C17 C16 126.9(5) . . ?
C18 C17 N4 120.0 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C57 C85 F32 106.2(10) . . ?
C57 C85 F33 105.2(11) . . ?
F31 C85 C57 118.6(12) . . ?
F31 C85 F32 117.7(13) . . ?
F31 C85 F33 102.8(12) . . ?
F33 C85 F32 104.6(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C35 C36 45.4(3) . . . . ?
Cu1 P1 C35 C40 -126.3(3) . . . . ?
Cu1 P1 C23 C24 -114.5(3) . . . . ?
Cu1 P1 C23 C28 61.5(3) . . . . ?
Cu1 P1 C29 C30 -130.5(3) . . . . ?
Cu1 P1 C29 C34 50.0(5) . . . . ?
Cu1 P2 C00V C00R 47.3(4) . . . . ?
Cu1 P2 C00V C012 -132.7(3) . . . . ?
Cu1 P2 C41 C42 23.4(4) . . . . ?
Cu1 P2 C41 C46 -155.3(3) . . . . ?
Cu1 P2 C47 C48 38.3(4) . . . . ?
Cu1 P2 C47 C52 -141.6(4) . . . . ?
Cu1 N1 C5 C4 -175.4(5) . . . . ?
Cu1 N1 C5 C6 1.3(6) . . . . ?
Cu1 N1 C1 C2 174.9(6) . . . . ?
Cu1 N2 C10 C9 -164.1(5) . . . . ?
Cu1 N2 C10 C11 16.5(7) . . . . ?
Cu1 N2 C6 C5 -13.7(6) . . . . ?
Cu1 N2 C6 C7 166.2(5) . . . . ?
Cu1 N3 C12 C13 -177.0(6) . . . . ?
Cu1 N3 C12 C22 2.2(8) . . . . ?
Cu1 N3 C16 C15 177.5(5) . . . . ?
Cu1 N3 C16 C17 -5.0(6) . . . . ?
Cu1 N4 C21 C20 -170.2(5) . . . . ?
Cu1 N4 C17 C16 -11.7(6) . . . . ?
Cu1 N4 C17 C18 171.1(5) . . . . ?
P1 C35 C40 C39 169.9(3) . . . . ?
P1 C23 C24 C25 174.1(3) . . . . ?
P1 C23 C28 C27 -175.5(4) . . . . ?
P1 C29 C34 C33 -178.7(5) . . . . ?
P2 C00V C012 C01H -179.8(3) . . . . ?
P2 C41 C42 C43 -179.2(4) . . . . ?
P2 C41 C46 C45 179.2(4) . . . . ?
P2 C47 C48 C49 178.5(4) . . . . ?
P2 C47 C52 C51 -179.9(5) . . . . ?
O1 C36 C35 P1 11.9(4) . . . . ?
O1 C36 C35 C40 -175.9(3) . . . . ?
O1 C36 C37 C38 177.0(4) . . . . ?
O1 C00R C00V P2 -8.8(5) . . . . ?
O1 C00R C00V C012 171.1(4) . . . . ?
O1 C00R C01L C01N -171.4(4) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C6 N2 8.8(7) . . . . ?
N1 C5 C6 C7 -171.2(4) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 N2 -174.5(4) . . . . ?
C4 C5 C6 C7 5.6(9) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 176.8(7) . . . . ?
C36 O1 C00R C00V 90.6(4) . . . . ?
C36 O1 C00R C01L -97.4(5) . . . . ?
C36 C35 C40 C39 -1.8(6) . . . . ?
C36 C37 C38 C39 -0.9(7) . . . . ?
C35 P1 C23 C24 5.9(4) . . . . ?
C35 P1 C23 C28 -178.2(3) . . . . ?
C35 P1 C29 C30 104.6(4) . . . . ?
C35 P1 C29 C34 -75.0(4) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C35 C40 C39 C38 0.0(7) . . . . ?
C23 P1 C35 C36 -74.4(3) . . . . ?
C23 P1 C35 C40 113.9(3) . . . . ?
C23 P1 C29 C30 -6.3(4) . . . . ?
C23 P1 C29 C34 174.1(4) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C23 C28 C27 C26 0.9(7) . . . . ?
C61 C62 C63 C64 -2.1(6) . . . . ?
C61 C62 C63 C68 174.7(4) . . . . ?
C61 C66 C65 C64 -2.4(6) . . . . ?
C61 C66 C65 C67 177.8(4) . . . . ?
C62 C61 C66 C65 1.6(6) . . . . ?
C62 C61 B1 C69 -26.6(5) . . . . ?
C62 C61 B1 C77 95.7(4) . . . . ?
C62 C61 B1 C53 -144.3(4) . . . . ?
C62 C63 C68 F4 -64.2(6) . . . . ?
C62 C63 C68 F6 55.1(6) . . . . ?
C62 C63 C68 F8 177.0(4) . . . . ?
C69 C70 C71 C72 -1.4(6) . . . . ?
C69 C70 C71 C76 178.8(4) . . . . ?
C69 C74 C73 C72 -0.2(7) . . . . ?
C69 C74 C73 C75 179.8(4) . . . . ?
C40 C39 C38 C37 1.4(7) . . . . ?
C77 C82 C81 C80 0.1(7) . . . . ?
C77 C82 C81 C83 179.5(5) . . . . ?
C37 C36 C35 P1 -169.9(3) . . . . ?
C37 C36 C35 C40 2.3(6) . . . . ?
C00R O1 C36 C35 -155.7(3) . . . . ?
C00R O1 C36 C37 26.1(6) . . . . ?
C00R C00V C012 C01H 0.3(6) . . . . ?
C00R C01L C01N C01H 0.4(7) . . . . ?
C66 C61 C62 C63 0.6(6) . . . . ?
C66 C61 B1 C69 161.4(4) . . . . ?
C66 C61 B1 C77 -76.3(4) . . . . ?
C66 C61 B1 C53 43.8(5) . . . . ?
C66 C65 C67 F10 170.2(4) . . . . ?
C66 C65 C67 F18 47.6(6) . . . . ?
C66 C65 C67 F20 -71.7(6) . . . . ?
C24 C23 C28 C27 0.6(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C00V P2 C41 C42 148.1(4) . . . . ?
C00V P2 C41 C46 -30.6(4) . . . . ?
C00V P2 C47 C48 -84.9(4) . . . . ?
C00V P2 C47 C52 95.2(5) . . . . ?
C00V C00R C01L C01N 0.3(7) . . . . ?
C00V C012 C01H C01N 0.4(7) . . . . ?
C64 C63 C68 F4 112.6(5) . . . . ?
C64 C63 C68 F6 -128.2(5) . . . . ?
C64 C63 C68 F8 -6.3(7) . . . . ?
C64 C65 C67 F10 -9.6(7) . . . . ?
C64 C65 C67 F18 -132.2(5) . . . . ?
C64 C65 C67 F20 108.4(6) . . . . ?
C63 C64 C65 C66 0.9(6) . . . . ?
C63 C64 C65 C67 -179.3(4) . . . . ?
N2 C10 C9 C8 0.0 . . . . ?
C10 N2 C6 C5 -180.0(7) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 180.0(8) . . . . ?
C8 C7 C6 N2 0.0 . . . . ?
C6 C5 C4 C3 -176.7(7) . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
C6 N2 C10 C11 -179.4(7) . . . . ?
C79 C80 C81 C82 0.4(7) . . . . ?
C79 C80 C81 C83 -179.0(5) . . . . ?
C78 C77 C82 C81 -1.0(6) . . . . ?
C78 C77 B1 C61 -73.3(4) . . . . ?
C78 C77 B1 C69 48.2(5) . . . . ?
C78 C77 B1 C53 165.3(4) . . . . ?
C78 C79 C80 C81 0.1(6) . . . . ?
C78 C79 C84 F1 -59.0(6) . . . . ?
C78 C79 C84 F12 -179.1(4) . . . . ?
C78 C79 C84 F16 60.5(6) . . . . ?
C012 C01H C01N C01L -0.8(8) . . . . ?
C70 C69 C74 C73 -0.3(6) . . . . ?
C70 C69 B1 C61 131.8(4) . . . . ?
C70 C69 B1 C77 15.3(5) . . . . ?
C70 C69 B1 C53 -105.6(4) . . . . ?
C70 C71 C72 C73 0.9(6) . . . . ?
C70 C71 C76 F14 -3.9(7) . . . . ?
C70 C71 C76 F2 -115.1(5) . . . . ?
C70 C71 C76 F5 130.4(6) . . . . ?
C70 C71 C76 F35 93.0(6) . . . . ?
C70 C71 C76 F36 -143.9(5) . . . . ?
C70 C71 C76 F34 -23.2(7) . . . . ?
C65 C64 C63 C62 1.3(6) . . . . ?
C65 C64 C63 C68 -175.4(4) . . . . ?
C82 C77 C78 C79 1.5(6) . . . . ?
C82 C77 B1 C61 100.3(4) . . . . ?
C82 C77 B1 C69 -138.3(4) . . . . ?
C82 C77 B1 C53 -21.1(5) . . . . ?
C82 C81 C83 F22 46.2(8) . . . . ?
C82 C81 C83 F26 168.8(6) . . . . ?
C82 C81 C83 F27 -70.6(7) . . . . ?
C30 C29 C34 C33 1.7(9) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C41 P2 C00V C00R -80.8(3) . . . . ?
C41 P2 C00V C012 99.3(4) . . . . ?
C41 P2 C47 C48 170.3(4) . . . . ?
C41 P2 C47 C52 -9.6(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C41 C46 C45 C44 -0.1(9) . . . . ?
C29 P1 C35 C36 176.3(3) . . . . ?
C29 P1 C35 C40 4.6(4) . . . . ?
C29 P1 C23 C24 114.9(4) . . . . ?
C29 P1 C23 C28 -69.1(4) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C29 C34 C33 C32 -0.3(11) . . . . ?
C74 C69 C70 C71 1.0(6) . . . . ?
C74 C69 B1 C61 -55.2(5) . . . . ?
C74 C69 B1 C77 -171.7(3) . . . . ?
C74 C69 B1 C53 67.5(5) . . . . ?
C74 C73 C72 C71 -0.1(7) . . . . ?
C74 C73 C75 F24 66.2(8) . . . . ?
C74 C73 C75 F9 -44.8(7) . . . . ?
C74 C73 C75 F19 -169.8(7) . . . . ?
C74 C73 C75 F3 -77.1(8) . . . . ?
C74 C73 C75 F25 158.8(6) . . . . ?
C74 C73 C75 F13 46.7(8) . . . . ?
C74 C73 C75 F29 -128.2(8) . . . . ?
C74 C73 C75 F30 -18.5(14) . . . . ?
C74 C73 C75 F28 114.4(15) . . . . ?
C80 C79 C78 C77 -1.1(6) . . . . ?
C80 C79 C84 F1 120.6(5) . . . . ?
C80 C79 C84 F12 0.4(6) . . . . ?
C80 C79 C84 F16 -120.0(5) . . . . ?
C80 C81 C83 F22 -134.5(6) . . . . ?
C80 C81 C83 F26 -11.8(9) . . . . ?
C80 C81 C83 F27 108.8(6) . . . . ?
C53 C54 C55 C56 -1.3(8) . . . . ?
C53 C54 C55 C60 174.2(5) . . . . ?
C53 C58 C57 C56 -0.6(8) . . . . ?
C53 C58 C57 C59 179.9(6) . . . . ?
C53 C58 C57 C85 -173.2(9) . . . . ?
C47 P2 C00V C00R 171.3(3) . . . . ?
C47 P2 C00V C012 -8.7(4) . . . . ?
C47 P2 C41 C42 -106.4(4) . . . . ?
C47 P2 C41 C46 74.9(4) . . . . ?
C47 C48 C49 C50 2.1(8) . . . . ?
C47 C52 C51 C50 0.8(11) . . . . ?
C01L C00R C00V P2 179.4(3) . . . . ?
C01L C00R C00V C012 -0.6(6) . . . . ?
C28 C23 C24 C25 -1.7(6) . . . . ?
C28 C27 C26 C25 -1.4(8) . . . . ?
C48 C47 C52 C51 0.2(9) . . . . ?
C48 C49 C50 C51 -1.2(10) . . . . ?
C72 C71 C76 F14 176.2(5) . . . . ?
C72 C71 C76 F2 65.0(6) . . . . ?
C72 C71 C76 F5 -49.4(7) . . . . ?
C72 C71 C76 F35 -86.8(6) . . . . ?
C72 C71 C76 F36 36.2(7) . . . . ?
C72 C71 C76 F34 156.9(5) . . . . ?
C72 C73 C75 F24 -113.8(7) . . . . ?
C72 C73 C75 F9 135.2(6) . . . . ?
C72 C73 C75 F19 10.2(9) . . . . ?
C72 C73 C75 F3 103.0(8) . . . . ?
C72 C73 C75 F25 -21.2(8) . . . . ?
C72 C73 C75 F13 -133.3(7) . . . . ?
C72 C73 C75 F29 51.9(9) . . . . ?
C72 C73 C75 F30 161.6(12) . . . . ?
C72 C73 C75 F28 -65.5(16) . . . . ?
C42 C41 C46 C45 0.5(7) . . . . ?
C84 C79 C78 C77 178.4(4) . . . . ?
C84 C79 C80 C81 -179.4(4) . . . . ?
C54 C53 C58 C57 -0.7(7) . . . . ?
C54 C53 B1 C61 18.7(6) . . . . ?
C54 C53 B1 C69 -103.3(5) . . . . ?
C54 C53 B1 C77 134.4(4) . . . . ?
C54 C55 C60 F15 39.7(8) . . . . ?
C54 C55 C60 F17 155.1(6) . . . . ?
C54 C55 C60 F11 -75.8(9) . . . . ?
C31 C30 C29 P1 178.1(4) . . . . ?
C31 C30 C29 C34 -2.3(7) . . . . ?
C31 C32 C33 C34 -0.6(10) . . . . ?
C46 C41 C42 C43 -0.4(7) . . . . ?
C46 C45 C44 C43 -0.5(10) . . . . ?
C58 C53 C54 C55 1.7(7) . . . . ?
C58 C53 B1 C61 -165.6(4) . . . . ?
C58 C53 B1 C69 72.4(5) . . . . ?
C58 C53 B1 C77 -50.0(5) . . . . ?
C58 C57 C56 C55 1.0(8) . . . . ?
C58 C57 C59 F7 98.2(8) . . . . ?
C58 C57 C59 F21 -19.4(10) . . . . ?
C58 C57 C59 F23 -141.1(7) . . . . ?
C58 C57 C85 F31 177.6(10) . . . . ?
C58 C57 C85 F32 -47.2(15) . . . . ?
C58 C57 C85 F33 63.4(16) . . . . ?
B1 C61 C62 C63 -171.7(4) . . . . ?
B1 C61 C66 C65 174.2(4) . . . . ?
B1 C69 C70 C71 174.3(4) . . . . ?
B1 C69 C74 C73 -174.0(4) . . . . ?
B1 C77 C78 C79 175.6(4) . . . . ?
B1 C77 C82 C81 -174.9(4) . . . . ?
B1 C53 C54 C55 177.5(4) . . . . ?
B1 C53 C58 C57 -176.8(4) . . . . ?
C76 C71 C72 C73 -179.3(4) . . . . ?
C52 C47 C48 C49 -1.6(8) . . . . ?
C52 C51 C50 C49 -0.3(11) . . . . ?
C57 C56 C55 C54 -0.1(8) . . . . ?
C57 C56 C55 C60 -175.5(5) . . . . ?
C56 C57 C59 F7 -81.3(9) . . . . ?
C56 C57 C59 F21 161.1(7) . . . . ?
C56 C57 C59 F23 39.4(11) . . . . ?
C56 C57 C85 F31 4.5(16) . . . . ?
C56 C57 C85 F32 139.7(9) . . . . ?
C56 C57 C85 F33 -109.8(12) . . . . ?
C56 C55 C60 F15 -144.9(6) . . . . ?
C56 C55 C60 F17 -29.5(9) . . . . ?
C56 C55 C60 F11 99.5(8) . . . . ?
C75 C73 C72 C71 179.9(4) . . . . ?
C45 C44 C43 C42 0.7(10) . . . . ?
C59 C57 C56 C55 -179.5(6) . . . . ?
C11 C10 C9 C8 179.3(7) . . . . ?
C032 C02X C034 C033 -52.5(10) . . . . ?
C032 C031 C035 C033 53.0(13) . . . . ?
C034 C02X C032 C031 52.5(11) . . . . ?
C034 C033 C035 C031 -52.6(13) . . . . ?
C035 C031 C032 C02X -52.5(11) . . . . ?
C035 C033 C034 C02X 52.3(11) . . . . ?
N3 C12 C13 C14 0.0 . . . . ?
N3 C16 C17 N4 11.0(7) . . . . ?
N3 C16 C17 C18 -172.0(5) . . . . ?
C12 N3 C16 C15 0.0 . . . . ?
C12 N3 C16 C17 177.5(7) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 N3 0.0 . . . . ?
C14 C15 C16 C17 -177.4(7) . . . . ?
C15 C16 C17 N4 -171.6(4) . . . . ?
C15 C16 C17 C18 5.4(9) . . . . ?
C16 N3 C12 C13 0.0 . . . . ?
C16 N3 C12 C22 179.2(7) . . . . ?
N4 C21 C20 C19 0.0 . . . . ?
C21 N4 C17 C16 177.2(7) . . . . ?
C21 N4 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 -176.8(8) . . . . ?
C19 C18 C17 N4 0.0 . . . . ?
C17 N4 C21 C20 0.0 . . . . ?
C22 C12 C13 C14 -179.1(8) . . . . ?
C85 C57 C56 C55 175.0(8) . . . . ?

_olex2_date_sample_data_collection 2021-03-12
_olex2_date_sample_submission    2021-03-06
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM067_150K
_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_mem040_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2081394'
loop_
_audit_author_name
_audit_author_address
' Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H42 Cu N2 O P2, F6 P, 0.5(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C54.50 H53 Cl Cu F6 N2 O2 P3'
_chemical_formula_weight         1073.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0667(8)
_cell_length_b                   15.0405(11)
_cell_length_c                   18.1887(14)
_cell_angle_alpha                109.125(2)
_cell_angle_beta                 96.617(2)
_cell_angle_gamma                109.348(2)
_cell_volume                     2612.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.231
_cell_measurement_theta_min      4.35
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33044
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.240
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9314
_reflns_number_total             9401
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.078
_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)+(0.1092P)²+4.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1813
_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. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C55(0.5) H55A(0.5) H55B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C55(H55A,H55B), C53(H53A,H53B)
3.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C42(H42), C44(H44), C20(H20), C19(H19), C28(H28), C29(H29),
 C34(H34), C46(H46), C27(H27), C13(H13), C41(H41), C43(H43), C23(H23), C11(H11),
  C35(H35), C21(H21), C15(H15), C17(H17), C36(H36), C50(H50), C14(H14),
 C48(H48), C10(H10), C16(H16), C22(H22), C49(H49), C3(H3), C8(H8), C47(H47),
 C9(H9), C5(H5), C4(H4)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C54(H54A,H54B,
 H54C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68526(4) 0.66124(3) 0.33507(2) 0.02092(15) Uani 1 1 d . . . . .
P2 P 0.53014(7) 0.68447(5) 0.40018(4) 0.01990(18) Uani 1 1 d . . . . .
P1 P 0.61337(7) 0.60206(5) 0.19955(4) 0.02095(18) Uani 1 1 d . . . . .
P3 P 0.83012(8) 1.14197(6) 0.34197(5) 0.0306(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9943(2) 0.92275(16) 0.05968(11) 0.0531(5) Uani 0.5 1 d . . P . .
Cl1 Cl 1.0205(2) 0.87799(15) 0.20274(10) 0.0534(5) Uani 0.5 1 d . . P . .
O1 O 0.3769(2) 0.51944(15) 0.24823(12) 0.0227(4) Uani 1 1 d . . . . .
F1 F 0.6909(2) 1.09400(18) 0.27811(14) 0.0492(6) Uani 1 1 d . . . . .
F2 F 0.9702(2) 1.19078(19) 0.40567(14) 0.0474(5) Uani 1 1 d . . . . .
F3 F 0.7784(2) 1.2140(2) 0.40424(15) 0.0539(6) Uani 1 1 d . . . . .
F4 F 0.8831(2) 1.22848(19) 0.30709(16) 0.0533(6) Uani 1 1 d . . . . .
F5 F 0.8842(3) 1.0721(2) 0.27955(17) 0.0587(7) Uani 1 1 d . . . . .
F6 F 0.7785(3) 1.0564(2) 0.37670(19) 0.0640(7) Uani 1 1 d . . . . .
N2 N 0.8629(3) 0.7832(2) 0.37679(16) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.8051(3) 0.5926(2) 0.36767(15) 0.0280(6) Uani 1 1 d . . . . .
C39 C 0.5839(3) 0.7570(2) 0.50864(17) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.5303(3) 0.6713(2) 0.16193(17) 0.0230(6) Uani 1 1 d . . . . .
C45 C 0.4468(3) 0.7566(2) 0.36708(18) 0.0227(6) Uani 1 1 d . . . . .
C25 C 0.3866(3) 0.4413(2) 0.18557(17) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.3368(3) 0.4916(2) 0.31033(18) 0.0220(6) Uani 1 1 d . . . . .
C40 C 0.4976(3) 0.7850(2) 0.55323(19) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.408118 0.765638 0.526935 0.032 Uiso 1 1 calc R . . . .
C42 C 0.6727(3) 0.8710(2) 0.67354(19) 0.0283(6) Uani 1 1 d . . . . .
H42 H 0.703156 0.909693 0.729896 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2942(3) 0.3415(2) 0.16082(18) 0.0253(6) Uani 1 1 d . . . . .
C33 C 0.3976(3) 0.5651(2) 0.38786(18) 0.0227(6) Uani 1 1 d . . . . .
C44 C 0.7156(3) 0.7880(2) 0.54783(18) 0.0236(6) Uani 1 1 d . . . . .
H44 H 0.774897 0.769728 0.518148 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3518(4) 0.6795(3) 0.0794(2) 0.0361(8) Uani 1 1 d . . . . .
H20 H 0.268167 0.645767 0.041420 0.043 Uiso 1 1 calc R . . . .
C24 C 0.4934(3) 0.4694(2) 0.15236(17) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.4087(3) 0.6231(3) 0.1067(2) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.363769 0.550883 0.087299 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7407(3) 0.6002(2) 0.14379(18) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.2429(3) 0.3938(2) 0.29192(19) 0.0249(6) Uani 1 1 d . . . . .
C28 C 0.4150(4) 0.2917(2) 0.06293(19) 0.0312(7) Uani 1 1 d . . . . .
H28 H 0.424210 0.239578 0.020124 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5064(3) 0.3927(2) 0.08960(18) 0.0276(6) Uani 1 1 d . . . . .
H29 H 0.577303 0.409036 0.064951 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3639(3) 0.5369(2) 0.45107(19) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.404263 0.584223 0.505118 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3210(3) 0.7136(2) 0.3165(2) 0.0317(7) Uani 1 1 d . . . . .
H46 H 0.269347 0.642584 0.299887 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3108(3) 0.2667(2) 0.09834(19) 0.0299(7) Uani 1 1 d . . . . .
H27 H 0.249908 0.197560 0.079633 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7419(3) 0.6263(3) 0.07679(19) 0.0304(7) Uani 1 1 d . . . . .
H13 H 0.673878 0.644912 0.058121 0.036 Uiso 1 1 calc R . . . .
C41 C 0.5427(3) 0.8411(2) 0.63589(19) 0.0285(6) Uani 1 1 d . . . . .
H41 H 0.483528 0.858504 0.666175 0.034 Uiso 1 1 calc R . . . .
C43 C 0.7605(3) 0.8455(2) 0.6302(2) 0.0283(6) Uani 1 1 d . . . . .
H43 H 0.850498 0.867213 0.656681 0.034 Uiso 1 1 calc R . . . .
C7 C 0.9669(3) 0.7635(3) 0.40010(19) 0.0315(7) Uani 1 1 d . . . . .
C30 C 0.1818(3) 0.3234(2) 0.20282(19) 0.0279(6) Uani 1 1 d . . . . .
C23 C 0.5931(4) 0.7772(3) 0.1904(2) 0.0362(8) Uani 1 1 d . . . . .
H23 H 0.675921 0.811390 0.229113 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8844(3) 0.8788(3) 0.3805(2) 0.0316(7) Uani 1 1 d . . . . .
H11 H 0.810680 0.893440 0.364709 0.038 Uiso 1 1 calc R . . . .
C35 C 0.2710(3) 0.4392(2) 0.4348(2) 0.0296(7) Uani 1 1 d . . . . .
H35 H 0.248611 0.420753 0.478184 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4160(4) 0.7846(3) 0.1071(2) 0.0415(9) Uani 1 1 d . . . . .
H21 H 0.377316 0.822879 0.087660 0.050 Uiso 1 1 calc R . . . .
C15 C 0.9404(4) 0.5980(3) 0.0637(2) 0.0419(9) Uani 1 1 d . . . . .
H15 H 1.009050 0.597779 0.036807 0.050 Uiso 1 1 calc R . . . .
C17 C 0.8410(4) 0.5726(3) 0.1694(2) 0.0362(8) Uani 1 1 d . . . . .
H17 H 0.841716 0.554660 0.214886 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9369(3) 0.6573(3) 0.39415(19) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.2108(3) 0.3685(2) 0.3564(2) 0.0283(7) Uani 1 1 d . . . . .
H36 H 0.147355 0.302548 0.346550 0.034 Uiso 1 1 calc R . . . .
C50 C 0.5197(3) 0.8612(3) 0.3907(2) 0.0349(7) Uani 1 1 d . . . . .
H50 H 0.606301 0.891884 0.425072 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1160(4) 0.2112(2) 0.1906(2) 0.0365(8) Uani 1 1 d . . . . .
H38A H 0.077035 0.169081 0.133102 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.046372 0.202969 0.219576 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.182212 0.189409 0.211117 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.8421(4) 0.6253(3) 0.0374(2) 0.0385(8) Uani 1 1 d . . . . .
H14 H 0.842543 0.643562 -0.007946 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7700(4) 0.4952(3) 0.35947(19) 0.0351(8) Uani 1 1 d . . . . .
C48 C 0.3431(4) 0.8769(3) 0.3140(2) 0.0404(8) Uani 1 1 d . . . . .
H48 H 0.307545 0.917400 0.295413 0.048 Uiso 1 1 calc R . . . .
C10 C 1.0097(4) 0.9560(3) 0.4064(2) 0.0397(8) Uani 1 1 d . . . . .
H10 H 1.022360 1.022500 0.408459 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9397(4) 0.5709(3) 0.1294(2) 0.0449(9) Uani 1 1 d . . . . .
H16 H 1.007030 0.551012 0.147016 0.054 Uiso 1 1 calc R . . . .
C37 C 0.0775(3) 0.3578(3) 0.1700(2) 0.0359(7) Uani 1 1 d . . . . .
H37A H 0.120186 0.429572 0.177245 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.008279 0.350487 0.199314 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.038100 0.315106 0.112696 0.054 Uiso 1 1 calc GR . . . .
C1 C 0.6274(4) 0.4291(3) 0.3303(2) 0.0414(8) Uani 1 1 d . . . . .
H1A H 0.578358 0.462076 0.363357 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.613083 0.362951 0.333930 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.596114 0.418383 0.274197 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5361(5) 0.8335(3) 0.1629(2) 0.0459(9) Uani 1 1 d . . . . .
H22 H 0.580005 0.905877 0.182669 0.055 Uiso 1 1 calc R . . . .
C49 C 0.4677(4) 0.9210(3) 0.3649(3) 0.0424(9) Uani 1 1 d . . . . .
H49 H 0.517872 0.992395 0.382281 0.051 Uiso 1 1 calc R . . . .
C3 C 0.8647(5) 0.4578(3) 0.3778(3) 0.0501(10) Uani 1 1 d . . . . .
H3 H 0.838764 0.388530 0.372202 0.060 Uiso 1 1 calc R . . . .
C8 C 1.0957(4) 0.8392(3) 0.4272(2) 0.0424(9) Uani 1 1 d . . . . .
H8 H 1.168634 0.824340 0.443974 0.051 Uiso 1 1 calc R . . . .
C47 C 0.2702(4) 0.7735(3) 0.2901(2) 0.0403(8) Uani 1 1 d . . . . .
H47 H 0.184096 0.743119 0.255088 0.048 Uiso 1 1 calc R . . . .
C9 C 1.1151(4) 0.9338(3) 0.4291(2) 0.0441(9) Uani 1 1 d . . . . .
H9 H 1.202223 0.985087 0.446373 0.053 Uiso 1 1 calc R . . . .
O2 O 0.6725(5) 0.0964(3) 0.0130(3) 0.0851(12) Uani 1 1 d . . . . .
C5 C 1.0332(4) 0.6230(3) 0.4126(3) 0.0502(10) Uani 1 1 d . . . . .
H5 H 1.123909 0.668110 0.431013 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9963(5) 0.5232(4) 0.4041(3) 0.0611(13) Uani 1 1 d . . . . .
H4 H 1.061792 0.498844 0.416420 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6635(8) -0.0037(5) -0.0248(4) 0.0852(18) Uani 1 1 d . . . . .
H51A H 0.596093 -0.050761 -0.008637 0.102 Uiso 1 1 calc R . . . .
H51B H 0.749626 -0.007449 -0.008562 0.102 Uiso 1 1 calc R . . . .
C55 C 0.9247(7) 0.9018(5) 0.1357(4) 0.0330(14) Uani 0.5 1 d . . P . .
H55A H 0.838341 0.842816 0.111357 0.040 Uiso 0.5 1 calc R . P . .
H55B H 0.907660 0.962568 0.165711 0.040 Uiso 0.5 1 calc R . P . .
C53 C 0.7196(7) 0.1340(6) 0.0974(4) 0.0859(18) Uani 1 1 d . . . . .
H53A H 0.812664 0.141792 0.111709 0.103 Uiso 1 1 calc R . . . .
H53B H 0.665572 0.085877 0.118655 0.103 Uiso 1 1 calc R . . . .
C54 C 0.7095(7) 0.2365(6) 0.1325(4) 0.099(2) Uani 1 1 d . . . . .
H54A H 0.756850 0.270840 0.189489 0.148 Uiso 1 1 calc GR . . . .
H54B H 0.616206 0.226272 0.127165 0.148 Uiso 1 1 calc GR . . . .
H54C H 0.748822 0.278913 0.103626 0.148 Uiso 1 1 calc GR . . . .
C52 C 0.6248(10) -0.0352(6) -0.1161(4) 0.104(3) Uani 1 1 d . . . . .
H52A H 0.543662 -0.025337 -0.131070 0.156 Uiso 1 1 calc GR . . . .
H52B H 0.609634 -0.107403 -0.143196 0.156 Uiso 1 1 calc GR . . . .
H52C H 0.696286 0.007058 -0.132283 0.156 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2508(8) . ?
Cu1 P1 2.2677(8) . ?
Cu1 N2 2.040(3) . ?
Cu1 N1 2.074(3) . ?
P2 C39 1.824(3) . ?
P2 C45 1.830(3) . ?
P2 C33 1.828(3) . ?
P1 C18 1.831(3) . ?
P1 C24 1.828(3) . ?
P1 C12 1.831(3) . ?
P3 F1 1.595(2) . ?
P3 F2 1.600(2) . ?
P3 F3 1.594(2) . ?
P3 F4 1.600(2) . ?
P3 F5 1.594(2) . ?
P3 F6 1.584(3) . ?
Cl2 C55 1.725(7) . ?
Cl1 C55 1.725(8) . ?
O1 C25 1.387(3) . ?
O1 C32 1.397(3) . ?
N2 C7 1.337(4) . ?
N2 C11 1.354(4) . ?
N1 C6 1.377(5) . ?
N1 C2 1.336(4) . ?
C39 C40 1.402(4) . ?
C39 C44 1.394(4) . ?
C18 C19 1.383(4) . ?
C18 C23 1.390(5) . ?
C45 C46 1.386(4) . ?
C45 C50 1.396(4) . ?
C25 C26 1.392(4) . ?
C25 C24 1.394(4) . ?
C32 C33 1.389(4) . ?
C32 C31 1.393(4) . ?
C40 C41 1.392(5) . ?
C42 C41 1.372(5) . ?
C42 C43 1.393(5) . ?
C26 C27 1.392(4) . ?
C26 C30 1.527(4) . ?
C33 C34 1.398(4) . ?
C44 C43 1.390(5) . ?
C20 C19 1.386(5) . ?
C20 C21 1.381(6) . ?
C24 C29 1.392(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.391(5) . ?
C31 C30 1.534(4) . ?
C31 C36 1.394(4) . ?
C28 C29 1.397(5) . ?
C28 C27 1.389(5) . ?
C34 C35 1.395(5) . ?
C46 C47 1.385(5) . ?
C13 C14 1.389(5) . ?
C7 C6 1.483(5) . ?
C7 C8 1.402(5) . ?
C30 C38 1.527(4) . ?
C30 C37 1.547(5) . ?
C23 C22 1.387(5) . ?
C11 C10 1.385(5) . ?
C35 C36 1.389(5) . ?
C21 C22 1.375(6) . ?
C15 C14 1.375(6) . ?
C15 C16 1.383(6) . ?
C17 C16 1.383(5) . ?
C6 C5 1.383(5) . ?
C50 C49 1.386(5) . ?
C2 C1 1.477(6) . ?
C2 C3 1.401(5) . ?
C48 C49 1.377(6) . ?
C48 C47 1.379(6) . ?
C10 C9 1.371(6) . ?
C3 C4 1.378(7) . ?
C8 C9 1.354(6) . ?
O2 C51 1.399(7) . ?
O2 C53 1.414(7) . ?
C5 C4 1.367(7) . ?
C51 C52 1.534(10) . ?
C53 C54 1.512(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 113.43(3) . . ?
N2 Cu1 P2 114.95(8) . . ?
N2 Cu1 P1 111.20(8) . . ?
N2 Cu1 N1 80.75(11) . . ?
N1 Cu1 P2 121.04(8) . . ?
N1 Cu1 P1 111.30(7) . . ?
C39 P2 Cu1 117.71(10) . . ?
C39 P2 C45 101.53(13) . . ?
C39 P2 C33 103.90(13) . . ?
C45 P2 Cu1 113.28(9) . . ?
C33 P2 Cu1 113.66(9) . . ?
C33 P2 C45 105.27(14) . . ?
C18 P1 Cu1 115.88(10) . . ?
C24 P1 Cu1 114.41(9) . . ?
C24 P1 C18 103.31(14) . . ?
C24 P1 C12 102.27(14) . . ?
C12 P1 Cu1 115.71(10) . . ?
C12 P1 C18 103.48(14) . . ?
F1 P3 F2 179.50(15) . . ?
F1 P3 F4 89.78(14) . . ?
F2 P3 F4 89.72(14) . . ?
F3 P3 F1 89.88(13) . . ?
F3 P3 F2 90.14(13) . . ?
F3 P3 F4 89.65(15) . . ?
F3 P3 F5 178.71(16) . . ?
F5 P3 F1 90.63(14) . . ?
F5 P3 F2 89.33(14) . . ?
F5 P3 F4 89.17(15) . . ?
F6 P3 F1 90.54(15) . . ?
F6 P3 F2 89.96(14) . . ?
F6 P3 F3 90.48(16) . . ?
F6 P3 F4 179.66(16) . . ?
F6 P3 F5 90.69(16) . . ?
C25 O1 C32 114.2(2) . . ?
C7 N2 Cu1 115.1(2) . . ?
C7 N2 C11 118.5(3) . . ?
C11 N2 Cu1 126.4(2) . . ?
C6 N1 Cu1 112.4(2) . . ?
C2 N1 Cu1 127.9(2) . . ?
C2 N1 C6 119.5(3) . . ?
C40 C39 P2 122.0(2) . . ?
C44 C39 P2 118.8(2) . . ?
C44 C39 C40 119.2(3) . . ?
C19 C18 P1 123.1(2) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 P1 118.2(2) . . ?
C46 C45 P2 124.7(2) . . ?
C46 C45 C50 118.3(3) . . ?
C50 C45 P2 116.9(2) . . ?
O1 C25 C26 119.8(3) . . ?
O1 C25 C24 116.1(3) . . ?
C26 C25 C24 124.0(3) . . ?
C33 C32 O1 116.2(2) . . ?
C33 C32 C31 124.4(3) . . ?
C31 C32 O1 119.4(3) . . ?
C41 C40 C39 120.2(3) . . ?
C41 C42 C43 120.8(3) . . ?
C25 C26 C30 117.6(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C30 125.6(3) . . ?
C32 C33 P2 117.8(2) . . ?
C32 C33 C34 117.0(3) . . ?
C34 C33 P2 124.7(2) . . ?
C43 C44 C39 120.3(3) . . ?
C21 C20 C19 120.3(3) . . ?
C25 C24 P1 117.5(2) . . ?
C29 C24 P1 124.7(2) . . ?
C29 C24 C25 117.6(3) . . ?
C18 C19 C20 120.4(3) . . ?
C13 C12 P1 122.6(2) . . ?
C17 C12 P1 118.8(2) . . ?
C17 C12 C13 118.6(3) . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 C36 117.0(3) . . ?
C36 C31 C30 125.4(3) . . ?
C27 C28 C29 120.7(3) . . ?
C24 C29 C28 119.9(3) . . ?
C35 C34 C33 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C28 C27 C26 121.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C42 C41 C40 119.9(3) . . ?
C44 C43 C42 119.6(3) . . ?
N2 C7 C6 115.8(3) . . ?
N2 C7 C8 121.2(3) . . ?
C8 C7 C6 123.0(3) . . ?
C26 C30 C31 106.3(2) . . ?
C26 C30 C37 109.3(3) . . ?
C31 C30 C37 107.6(3) . . ?
C38 C30 C26 111.8(3) . . ?
C38 C30 C31 112.1(3) . . ?
C38 C30 C37 109.6(3) . . ?
C22 C23 C18 120.7(3) . . ?
N2 C11 C10 122.5(3) . . ?
C36 C35 C34 121.1(3) . . ?
C22 C21 C20 119.8(3) . . ?
C14 C15 C16 120.1(3) . . ?
C16 C17 C12 120.7(3) . . ?
N1 C6 C7 115.8(3) . . ?
N1 C6 C5 120.9(4) . . ?
C5 C6 C7 123.3(4) . . ?
C35 C36 C31 120.4(3) . . ?
C49 C50 C45 121.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
N1 C2 C1 117.2(3) . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 C1 121.6(3) . . ?
C49 C48 C47 119.6(3) . . ?
C9 C10 C11 118.1(4) . . ?
C15 C16 C17 120.1(4) . . ?
C21 C22 C23 119.9(3) . . ?
C48 C49 C50 119.9(3) . . ?
C4 C3 C2 118.7(4) . . ?
C9 C8 C7 119.3(4) . . ?
C48 C47 C46 120.8(3) . . ?
C8 C9 C10 120.4(4) . . ?
C51 O2 C53 111.8(5) . . ?
C4 C5 C6 119.2(4) . . ?
C5 C4 C3 120.5(4) . . ?
O2 C51 C52 108.7(5) . . ?
Cl2 C55 Cl1 114.4(4) . . ?
O2 C53 C54 107.3(5) . . ?

_olex2_date_sample_data_collection 2020-02-29
_olex2_date_sample_submission    2020-01-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM040_150K
_olex2_submission_special_instructions 'No special instructions were received'
