# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_gilb209_trans
_database_code_depnum_ccdc_archive 'CCDC 1446650'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H46 Cu N4, F6 P1'
_chemical_formula_sum            'C35 H46 Cu F6 N4 P'
_chemical_formula_weight         731.27
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.96(3)
_cell_length_b                   24.20(8)
_cell_length_c                   17.53(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.80
_cell_angle_gamma                90
_cell_volume                     3675(20)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1528
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.5o
_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  0.1766
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28473
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 233
	           Slice: -27.0000 - 89.5000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 63.0000
	             Phi: 36.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 128
	           Slice: 0.0000 - 64.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 45.0000
	             Phi: -144.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 107
	           Slice: -90.0000 - -36.5000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -82.0000
	             Phi: 36.0000
	             XTD: 30.0000
	          2theta: 0.000
;
_diffrn_measurement_device_type  
;
Rigaku XtaLABPRO
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.103431
_diffrn_orient_matrix_UB_12      -0.051207
_diffrn_orient_matrix_UB_13      -0.003097
_diffrn_orient_matrix_UB_21      -0.009252
_diffrn_orient_matrix_UB_22      -0.020775
_diffrn_orient_matrix_UB_23      0.034502
_diffrn_orient_matrix_UB_31      -0.008389
_diffrn_orient_matrix_UB_32      -0.048999
_diffrn_orient_matrix_UB_33      -0.031753
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4625
_reflns_number_total             7478
_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       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_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         1.784
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      0.975
_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)+(0.1583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.032) H6(0.03) H4(0.03) H28(0.032) H27(0.032) H30(0.036)
 H11A(0.053) H11B(0.053) H11C(0.053) H1A(0.052) H1B(0.052) H1C(0.052)
 H26(0.032) H33(0.036) H14(0.047) H9A(0.052) H9B(0.052) H9C(0.052) H21(0.053)
 H20A(0.051) H20B(0.051) H20C(0.051) H16(0.045) H15(0.049) H18(0.037)
 H35A(0.064) H35B(0.064) H35C(0.064) H34A(0.077) H34B(0.077) H34C(0.077)
 H19A(0.07) H19B(0.07) H19C(0.07) H23A(0.094) H23B(0.094) H23C(0.094)
 H32A(0.101) H32B(0.101) H32C(0.101) H22A(0.092) H22B(0.092) H22C(0.092)
 H31A(0.1) H31B(0.1) H31C(0.1)
 Fixed X: H5(0.7724) H6(0.7836) H4(0.6661) H28(0.5707) H27(0.3115) H30(0.754)
 H11A(0.3952) H11B(0.4505) H11C(0.5721) H1A(0.5243) H1B(0.512) H1C(0.6745)
 H26(0.1376) H33(0.2406) H14(0.8548) H9A(0.8182) H9B(0.9114) H9C(0.7656)
 H21(0.917) H20A(0.5066) H20B(0.3289) H20C(0.3999) H16(0.4326) H15(0.6443)
 H18(0.3751) H35A(0.0295) H35B(0.031) H35C(0.1656) H34A(0.1321) H34B(0.0113)
 H34C(0.0064) H19A(0.2173) H19B(0.1412) H19C(0.2127) H23A(1.0734) H23B(1.1507)
 H23C(1.0806) H32A(0.7799) H32B(0.9312) H32C(0.8371) H22A(0.8048) H22B(0.9845)
 H22C(0.8868) H31A(0.7685) H31B(0.8912) H31C(0.7231)
 Fixed Y: H5(0.4666) H6(0.3701) H4(0.5069) H28(0.4532) H27(0.4608) H30(0.4302)
 H11A(0.1542) H11B(0.1791) H11C(0.1591) H1A(0.5251) H1B(0.5361) H1C(0.5298)
 H26(0.45) H33(0.4238) H14(0.1169) H9A(0.2273) H9B(0.2824) H9C(0.2714)
 H21(0.2552) H20A(0.2187) H20B(0.2261) H20C(0.1667) H16(0.1004) H15(0.0632)
 H18(0.2434) H35A(0.4926) H35B(0.4818) H35C(0.5151) H34A(0.3504) H34B(0.3765)
 H34C(0.3913) H19A(0.142) H19B(0.2007) H19C(0.1748) H23A(0.1677) H23B(0.222)
 H23C(0.1792) H32A(0.5134) H32B(0.4787) H32C(0.475) H22A(0.2745) H22B(0.2745)
 H22C(0.2237) H31A(0.3763) H31B(0.3694) H31C(0.3469)
 Fixed Z: H5(0.4645) H6(0.4574) H4(0.5605) H28(0.972) H27(0.9588) H30(0.8138)
 H11A(0.7633) H11B(0.8485) H11C(0.8041) H1A(0.7341) H1B(0.6446) H1C(0.7042)
 H26(0.8373) H33(0.6555) H14(0.7239) H9A(0.5195) H9B(0.5222) H9C(0.4525)
 H21(0.6678) H20A(0.4404) H20B(0.4038) H20C(0.4193) H16(0.5819) H15(0.6686)
 H18(0.5369) H35A(0.705) H35B(0.617) H35C(0.6727) H34A(0.7135) H34B(0.6417)
 H34C(0.7281) H19A(0.4968) H19B(0.49) H19C(0.5732) H23A(0.7601) H23B(0.7399)
 H23C(0.6731) H32A(0.8933) H32B(0.903) H32C(0.9669) H22A(0.7687) H22B(0.8027)
 H22C(0.8174) H31A(0.9587) H31B(0.9097) H31C(0.8763)
;
_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 0.53647(8) 0.33477(2) 0.67973(4) 0.0250(2) Uani 1 1 d . . . . .
P1B P 0.2028(6) 0.37144(16) 0.4589(3) 0.0467(14) Uani 0.356(6) 1 d D U P A 2
N0AA N 0.5116(5) 0.41905(15) 0.7155(2) 0.0216(8) Uani 1 1 d . . . . .
N2 N 0.6393(5) 0.37889(15) 0.6074(2) 0.0215(8) Uani 1 1 d . . . . .
N3 N 0.6384(5) 0.26908(16) 0.5988(2) 0.0256(9) Uani 1 1 d . . . . .
F5B F 0.1365(10) 0.3999(4) 0.3744(4) 0.0540(18) Uani 0.356(6) 1 d D U P A 2
N1 N 0.4826(6) 0.27415(17) 0.7374(3) 0.0304(10) Uani 1 1 d . . . . .
C7 C 0.6970(6) 0.35548(19) 0.5518(3) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.5646(6) 0.45576(18) 0.6760(3) 0.0216(10) Uani 1 1 d . . . . .
C3 C 0.6288(6) 0.43453(18) 0.6101(3) 0.0218(9) Uani 1 1 d . . . . .
C24 C 0.4555(6) 0.43387(17) 0.7829(3) 0.0206(9) Uani 1 1 d . . . . .
F2B F 0.2239(9) 0.3157(3) 0.4132(5) 0.0544(13) Uani 0.356(6) 1 d D U P A 2
C5 C 0.7374(6) 0.4446(2) 0.4999(3) 0.0268(11) Uani 1 1 d . . . . .
H5 H 0.7724 0.4666 0.4645 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2976(6) 0.43809(18) 0.7743(3) 0.0243(10) Uani 1 1 d . . . . .
F4B F 0.1841(9) 0.4283(3) 0.5024(4) 0.0552(19) Uani 0.356(6) 1 d D U P A 2
C6 C 0.7459(6) 0.3870(2) 0.4962(3) 0.0252(10) Uani 1 1 d . . . . .
H6 H 0.7836 0.3701 0.4574 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7100(6) 0.29327(19) 0.5542(3) 0.0245(10) Uani 1 1 d . . . . .
C4 C 0.6755(6) 0.46877(19) 0.5576(3) 0.0253(10) Uani 1 1 d . . . . .
H4 H 0.6661 0.5069 0.5605 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5033(7) 0.44932(19) 0.9223(3) 0.0270(11) Uani 1 1 d . . . . .
H28 H 0.5707 0.4532 0.9720 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5645(6) 0.43909(18) 0.8565(3) 0.0255(10) Uani 1 1 d . . . . .
C10 C 0.4750(7) 0.2318(2) 0.7642(3) 0.0290(11) Uani 1 1 d . . . . .
C27 C 0.3475(7) 0.45370(18) 0.9145(3) 0.0265(11) Uani 1 1 d . . . . .
H27 H 0.3115 0.4608 0.9588 0.032 Uiso 1 1 calc R . . . .
C30 C 0.7353(7) 0.4315(2) 0.8665(3) 0.0301(11) Uani 1 1 d . . . . .
H30 H 0.7540 0.4302 0.8138 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4730(8) 0.1762(2) 0.7980(3) 0.0353(13) Uani 1 1 d . . . . .
H11A H 0.3952 0.1542 0.7633 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.4505 0.1791 0.8485 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.5721 0.1591 0.8041 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.5146(7) 0.17825(19) 0.5800(3) 0.0279(11) Uani 1 1 d . . . . .
C1 C 0.5693(8) 0.5173(2) 0.6911(3) 0.0347(13) Uani 1 1 d . . . . .
H1A H 0.5243 0.5251 0.7341 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.5120 0.5361 0.6446 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.6745 0.5298 0.7042 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.6466(7) 0.21071(19) 0.6133(3) 0.0257(11) Uani 1 1 d . . . . .
C26 C 0.2431(6) 0.44769(19) 0.8417(3) 0.0265(10) Uani 1 1 d . . . . .
H26 H 0.1376 0.4500 0.8373 0.032 Uiso 1 1 calc R . . . .
C33 C 0.1822(6) 0.4318(2) 0.6945(3) 0.0298(11) Uani 1 1 d . . . . .
H33 H 0.2406 0.4238 0.6555 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7761(8) 0.1888(2) 0.6680(3) 0.0344(13) Uani 1 1 d . . . . .
F3B F 0.2737(10) 0.3421(3) 0.5423(4) 0.0548(18) Uani 0.356(6) 1 d D U P A 2
C14 C 0.7709(8) 0.1326(2) 0.6879(3) 0.0395(14) Uani 1 1 d . . . . .
H14 H 0.8548 0.1169 0.7239 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8104(7) 0.2662(2) 0.5079(4) 0.0344(12) Uani 1 1 d . . . . .
H9A H 0.8182 0.2273 0.5195 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.9114 0.2824 0.5222 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.7656 0.2714 0.4525 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.9146(8) 0.2253(3) 0.7052(4) 0.0440(15) Uani 1 1 d . . . . .
H21 H 0.9170 0.2552 0.6678 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4063(7) 0.2040(2) 0.4385(3) 0.0343(12) Uani 1 1 d . . . . .
H20A H 0.5066 0.2187 0.4404 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.3289 0.2261 0.4038 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.3999 0.1667 0.4193 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.5178(8) 0.1227(2) 0.6028(3) 0.0371(14) Uani 1 1 d . . . . .
H16 H 0.4326 0.1004 0.5819 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6443(9) 0.1004(2) 0.6552(3) 0.0411(15) Uani 1 1 d . . . . .
H15 H 0.6443 0.0632 0.6686 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3798(7) 0.2046(2) 0.5214(3) 0.0306(11) Uani 1 1 d . . . . .
H18 H 0.3751 0.2434 0.5369 0.037 Uiso 1 1 calc R . . . .
F6B F 0.3735(8) 0.3900(3) 0.4566(5) 0.0571(18) Uani 0.356(6) 1 d D U P A 2
C35 C 0.0940(8) 0.4852(3) 0.6701(4) 0.0425(14) Uani 1 1 d . . . . .
H35A H 0.0295 0.4926 0.7050 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.0310 0.4818 0.6170 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.1656 0.5151 0.6727 0.064 Uiso 1 1 calc GR . . . .
F1B F 0.0321(8) 0.3529(3) 0.4611(5) 0.0637(19) Uani 0.356(6) 1 d D U P A 2
C34 C 0.0727(8) 0.3829(3) 0.6944(4) 0.0510(17) Uani 1 1 d . . . . .
H34A H 0.1321 0.3504 0.7135 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.0113 0.3765 0.6417 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.0064 0.3913 0.7281 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.2230(9) 0.1780(3) 0.5202(4) 0.0465(15) Uani 1 1 d . . . . .
H19A H 0.2173 0.1420 0.4968 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.1412 0.2007 0.4900 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.2127 0.1748 0.5732 0.070 Uiso 1 1 calc GR . . . .
C23 C 1.0690(9) 0.1958(4) 0.7210(5) 0.063(2) Uani 1 1 d . . . . .
H23A H 1.0734 0.1677 0.7601 0.094 Uiso 1 1 calc GR . . . .
H23B H 1.1507 0.2220 0.7399 0.094 Uiso 1 1 calc GR . . . .
H23C H 1.0806 0.1792 0.6731 0.094 Uiso 1 1 calc GR . . . .
C32 C 0.8296(9) 0.4790(4) 0.9116(6) 0.067(3) Uani 1 1 d . . . . .
H32A H 0.7799 0.5134 0.8933 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.9312 0.4787 0.9030 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.8371 0.4750 0.9669 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.8960(9) 0.2519(4) 0.7804(5) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.8048 0.2745 0.7687 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.9845 0.2745 0.8027 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.8868 0.2237 0.8174 0.092 Uiso 1 1 calc GR . . . .
C31 C 0.7841(9) 0.3758(3) 0.9065(6) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.7685 0.3763 0.9587 0.100 Uiso 1 1 calc GR . . . .
H31B H 0.8912 0.3694 0.9097 0.100 Uiso 1 1 calc GR . . . .
H31C H 0.7231 0.3469 0.8763 0.100 Uiso 1 1 calc GR . . . .
P1 P 0.1799(3) 0.37456(9) 0.45744(12) 0.0337(7) Uani 0.644(6) 1 d D U P A 1
F6A F 0.3394(5) 0.40223(16) 0.5040(2) 0.0571(13) Uani 0.644(6) 1 d D U P A 1
F2A F 0.2742(5) 0.32502(19) 0.4313(3) 0.0571(11) Uani 0.644(6) 1 d D U P A 1
F4A F 0.0887(5) 0.42532(15) 0.4829(2) 0.0469(12) Uani 0.644(6) 1 d D U P A 1
F3A F 0.1738(5) 0.34177(15) 0.5358(2) 0.0520(13) Uani 0.644(6) 1 d D U P A 1
F1A F 0.0203(4) 0.34697(16) 0.4109(2) 0.0547(12) Uani 0.644(6) 1 d D U P A 1
F5A F 0.1907(6) 0.40689(18) 0.3794(2) 0.0405(11) Uani 0.644(6) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N0AA 2.162(7) . ?
Cu1 N2 2.047(6) . ?
Cu1 N3 2.457(6) . ?
Cu1 N1 1.912(6) . ?
P1B F5B 1.604(6) . ?
P1B F2B 1.604(6) . ?
P1B F4B 1.604(6) . ?
P1B F3B 1.604(6) . ?
P1B F6B 1.604(7) . ?
P1B F1B 1.604(7) . ?
N0AA C2 1.289(7) . ?
N0AA C24 1.444(7) . ?
N2 C7 1.341(7) . ?
N2 C3 1.352(7) . ?
N3 C8 1.273(7) . ?
N3 C12 1.434(7) . ?
N1 C10 1.137(7) . ?
C7 C6 1.393(7) . ?
C7 C8 1.510(8) . ?
C2 C3 1.507(7) . ?
C2 C1 1.511(8) . ?
C3 C4 1.380(7) . ?
C24 C25 1.387(9) . ?
C24 C29 1.411(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(8) . ?
C5 C4 1.400(8) . ?
C25 C26 1.409(8) . ?
C25 C33 1.520(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.507(8) . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.419(8) . ?
C28 C27 1.372(9) . ?
C29 C30 1.507(9) . ?
C10 C11 1.471(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(8) . ?
C30 H30 0.9800 . ?
C30 C32 1.524(9) . ?
C30 C31 1.529(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 C12 1.416(8) . ?
C17 C16 1.401(8) . ?
C17 C18 1.512(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 C13 1.405(9) . ?
C26 H26 0.9300 . ?
C33 H33 0.9800 . ?
C33 C35 1.519(9) . ?
C33 C34 1.536(9) . ?
C13 C14 1.410(9) . ?
C13 C21 1.526(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C23 1.517(11) . ?
C21 C22 1.515(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C18 1.532(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(10) . ?
C15 H15 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.541(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
P1 F6A 1.600(5) . ?
P1 F2A 1.599(4) . ?
P1 F4A 1.601(4) . ?
P1 F3A 1.600(4) . ?
P1 F1A 1.601(5) . ?
P1 F5A 1.600(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N0AA Cu1 N3 149.18(16) . . ?
N2 Cu1 N0AA 77.5(2) . . ?
N2 Cu1 N3 71.8(3) . . ?
N1 Cu1 N0AA 120.8(3) . . ?
N1 Cu1 N2 160.34(18) . . ?
N1 Cu1 N3 89.5(3) . . ?
F5B P1B F2B 88.0(6) . . ?
F4B P1B F5B 90.7(3) . . ?
F4B P1B F2B 178.1(5) . . ?
F3B P1B F5B 178.1(5) . . ?
F3B P1B F2B 90.7(3) . . ?
F3B P1B F4B 90.7(3) . . ?
F6B P1B F5B 89.3(2) . . ?
F6B P1B F2B 89.3(2) . . ?
F6B P1B F4B 89.3(2) . . ?
F6B P1B F3B 89.3(2) . . ?
F6B P1B F1B 179.99(8) . . ?
F1B P1B F5B 90.7(2) . . ?
F1B P1B F2B 90.7(2) . . ?
F1B P1B F4B 90.7(2) . . ?
F1B P1B F3B 90.7(2) . . ?
C2 N0AA Cu1 114.5(4) . . ?
C2 N0AA C24 121.4(4) . . ?
C24 N0AA Cu1 123.7(3) . . ?
C7 N2 Cu1 123.2(4) . . ?
C7 N2 C3 119.3(4) . . ?
C3 N2 Cu1 116.9(4) . . ?
C8 N3 Cu1 112.2(4) . . ?
C8 N3 C12 123.4(4) . . ?
C12 N3 Cu1 123.0(3) . . ?
C10 N1 Cu1 163.7(5) . . ?
N2 C7 C6 121.7(5) . . ?
N2 C7 C8 116.3(4) . . ?
C6 C7 C8 122.0(4) . . ?
N0AA C2 C3 116.2(4) . . ?
N0AA C2 C1 125.6(5) . . ?
C3 C2 C1 118.1(4) . . ?
N2 C3 C2 114.2(4) . . ?
N2 C3 C4 122.7(5) . . ?
C4 C3 C2 123.1(4) . . ?
C25 C24 N0AA 119.2(4) . . ?
C25 C24 C29 122.8(5) . . ?
C29 C24 N0AA 117.8(5) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(5) . . ?
C4 C5 H5 120.5 . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 C33 121.9(5) . . ?
C26 C25 C33 119.3(5) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C8 C7 115.4(4) . . ?
N3 C8 C9 126.4(5) . . ?
C9 C8 C7 118.1(4) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(5) . . ?
C24 C29 C28 115.9(5) . . ?
C24 C29 C30 122.7(5) . . ?
C28 C29 C30 121.3(5) . . ?
N1 C10 C11 177.0(6) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C32 112.3(5) . . ?
C29 C30 C31 108.9(5) . . ?
C32 C30 H30 107.9 . . ?
C32 C30 C31 111.8(7) . . ?
C31 C30 H30 107.9 . . ?
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 . . ?
C12 C17 C18 119.0(5) . . ?
C16 C17 C12 117.5(6) . . ?
C16 C17 C18 123.6(5) . . ?
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 . . ?
C17 C12 N3 118.3(5) . . ?
C13 C12 N3 119.2(5) . . ?
C13 C12 C17 122.0(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 111.2(5) . . ?
C35 C33 C25 110.9(5) . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 111.6(6) . . ?
C34 C33 H33 107.6 . . ?
C12 C13 C14 117.3(6) . . ?
C12 C13 C21 120.9(5) . . ?
C14 C13 C21 121.8(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 H14 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C21 H21 107.1 . . ?
C23 C21 C13 114.3(7) . . ?
C23 C21 H21 107.1 . . ?
C22 C21 C13 111.1(6) . . ?
C22 C21 H21 107.1 . . ?
C22 C21 C23 109.8(6) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.3(6) . . ?
C15 C16 H16 119.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C17 C18 C20 110.5(5) . . ?
C17 C18 H18 107.4 . . ?
C17 C18 C19 113.6(5) . . ?
C20 C18 H18 107.4 . . ?
C20 C18 C19 110.1(5) . . ?
C19 C18 H18 107.4 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F6A P1 F4A 89.4(2) . . ?
F6A P1 F3A 89.50(18) . . ?
F6A P1 F1A 179.90(6) . . ?
F6A P1 F5A 89.45(18) . . ?
F2A P1 F6A 89.5(2) . . ?
F2A P1 F4A 178.4(3) . . ?
F2A P1 F3A 90.6(2) . . ?
F2A P1 F1A 90.6(2) . . ?
F2A P1 F5A 88.3(4) . . ?
F4A P1 F1A 90.5(2) . . ?
F3A P1 F4A 90.6(2) . . ?
F3A P1 F1A 90.54(18) . . ?
F3A P1 F5A 178.5(3) . . ?
F5A P1 F4A 90.5(2) . . ?
F5A P1 F1A 90.51(18) . . ?

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 N0AA C2 C3 2.3(5) . . . . ?
Cu1 N0AA C2 C1 -176.8(4) . . . . ?
Cu1 N0AA C24 C25 -85.6(5) . . . . ?
Cu1 N0AA C24 C29 89.4(5) . . . . ?
Cu1 N2 C7 C6 170.6(4) . . . . ?
Cu1 N2 C7 C8 -11.1(6) . . . . ?
Cu1 N2 C3 C2 9.5(6) . . . . ?
Cu1 N2 C3 C4 -171.6(4) . . . . ?
Cu1 N3 C8 C7 -8.4(6) . . . . ?
Cu1 N3 C8 C9 168.3(5) . . . . ?
Cu1 N3 C12 C17 85.7(5) . . . . ?
Cu1 N3 C12 C13 -85.9(6) . . . . ?
N0AA C2 C3 N2 -7.7(7) . . . . ?
N0AA C2 C3 C4 173.4(5) . . . . ?
N0AA C24 C25 C26 174.4(4) . . . . ?
N0AA C24 C25 C33 -4.7(6) . . . . ?
N0AA C24 C29 C28 -175.1(4) . . . . ?
N0AA C24 C29 C30 1.8(7) . . . . ?
N2 C7 C6 C5 1.4(8) . . . . ?
N2 C7 C8 N3 12.8(7) . . . . ?
N2 C7 C8 C9 -164.3(5) . . . . ?
N2 C3 C4 C5 -0.6(8) . . . . ?
N3 C12 C13 C14 172.2(5) . . . . ?
N3 C12 C13 C21 -6.5(8) . . . . ?
C7 N2 C3 C2 -179.0(4) . . . . ?
C7 N2 C3 C4 -0.1(8) . . . . ?
C2 N0AA C24 C25 100.9(5) . . . . ?
C2 N0AA C24 C29 -84.0(6) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
C3 N2 C7 C6 -0.3(7) . . . . ?
C3 N2 C7 C8 178.1(4) . . . . ?
C24 N0AA C2 C3 176.3(4) . . . . ?
C24 N0AA C2 C1 -2.9(8) . . . . ?
C24 C25 C26 C27 1.2(7) . . . . ?
C24 C25 C33 C35 -116.0(5) . . . . ?
C24 C25 C33 C34 119.2(6) . . . . ?
C24 C29 C30 C32 129.9(6) . . . . ?
C24 C29 C30 C31 -105.7(6) . . . . ?
C25 C24 C29 C28 -0.3(7) . . . . ?
C25 C24 C29 C30 176.6(4) . . . . ?
C6 C7 C8 N3 -168.9(5) . . . . ?
C6 C7 C8 C9 14.1(7) . . . . ?
C6 C5 C4 C3 1.6(8) . . . . ?
C8 N3 C12 C17 -109.0(6) . . . . ?
C8 N3 C12 C13 79.4(7) . . . . ?
C8 C7 C6 C5 -176.9(5) . . . . ?
C4 C5 C6 C7 -2.0(8) . . . . ?
C28 C29 C30 C32 -53.3(7) . . . . ?
C28 C29 C30 C31 71.1(7) . . . . ?
C28 C27 C26 C25 -1.3(7) . . . . ?
C29 C24 C25 C26 -0.4(7) . . . . ?
C29 C24 C25 C33 -179.4(4) . . . . ?
C29 C28 C27 C26 0.7(7) . . . . ?
C27 C28 C29 C24 0.2(7) . . . . ?
C27 C28 C29 C30 -176.8(4) . . . . ?
C17 C12 C13 C14 0.9(8) . . . . ?
C17 C12 C13 C21 -177.8(5) . . . . ?
C17 C16 C15 C14 1.1(9) . . . . ?
C1 C2 C3 N2 171.5(5) . . . . ?
C1 C2 C3 C4 -7.4(8) . . . . ?
C12 N3 C8 C7 -175.2(5) . . . . ?
C12 N3 C8 C9 1.6(9) . . . . ?
C12 C17 C16 C15 -0.2(8) . . . . ?
C12 C17 C18 C20 83.8(6) . . . . ?
C12 C17 C18 C19 -151.8(5) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C12 C13 C21 C23 -145.6(6) . . . . ?
C12 C13 C21 C22 89.5(7) . . . . ?
C26 C25 C33 C35 64.9(6) . . . . ?
C26 C25 C33 C34 -59.9(7) . . . . ?
C33 C25 C26 C27 -179.7(4) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C13 C21 C23 35.7(9) . . . . ?
C14 C13 C21 C22 -89.2(8) . . . . ?
C21 C13 C14 C15 178.7(6) . . . . ?
C16 C17 C12 N3 -172.2(5) . . . . ?
C16 C17 C12 C13 -0.8(8) . . . . ?
C16 C17 C18 C20 -95.1(6) . . . . ?
C16 C17 C18 C19 29.2(7) . . . . ?
C18 C17 C12 N3 8.7(7) . . . . ?
C18 C17 C12 C13 -179.9(5) . . . . ?
C18 C17 C16 C15 178.8(5) . . . . ?

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

data_gilb215_trans
_database_code_depnum_ccdc_archive 'CCDC 1446651'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Cl Cu N3, F6 P'
_chemical_formula_sum            'C33 H43 Cl Cu F6 N3 P'
_chemical_formula_weight         725.66
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6259(6)
_cell_length_b                   11.8633(8)
_cell_length_c                   16.6506(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.785(8)
_cell_angle_gamma                90
_cell_volume                     1673.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14835
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.764
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
scan:
	Number of images: 254
	           Slice: -58.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 9.0000
	             Phi: 144.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 90
	           Slice: -40.0000 - 5.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -82.0000
	             Phi: -180.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 118
	           Slice: -73.0000 - -14.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -10.0000
	             Phi: 108.0000
	             XTD: 30.0000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku XtaLABPRO
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.098607
_diffrn_orient_matrix_UB_12      -0.052921
_diffrn_orient_matrix_UB_13      -0.034412
_diffrn_orient_matrix_UB_21      0.021924
_diffrn_orient_matrix_UB_22      0.068568
_diffrn_orient_matrix_UB_23      -0.042623
_diffrn_orient_matrix_UB_31      0.037827
_diffrn_orient_matrix_UB_32      0.015723
_diffrn_orient_matrix_UB_33      0.044751
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.740
_reflns_number_gt                6209
_reflns_number_total             6867
_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       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.296
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 2292 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.092
_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)+(0.1424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.051) H1B(0.051) H1C(0.051) H4(0.028) H5(0.03) H6(0.032)
 H9A(0.058) H9B(0.058) H9C(0.058) H12(0.035) H13(0.038) H14(0.035) H16(0.039)
 H17A(0.088) H17B(0.088) H17C(0.088) H18A(0.063) H18B(0.063) H18C(0.063)
 H19(0.037) H20A(0.08) H20B(0.08) H20C(0.08) H21A(0.073) H21B(0.073)
 H21C(0.073) H24(0.054) H25(0.058) H26(0.053) H28(0.047) H29A(0.092)
 H29B(0.092) H29C(0.092) H30A(0.103) H30B(0.103) H30C(0.103) H31(0.055)
 H32A(0.111) H32B(0.111) H32C(0.111) H33A(0.082) H33B(0.082) H33C(0.082)
 Fixed X: H1A(0.1098) H1B(0.0245) H1C(0.1805) H4(0.1169) H5(0.159) H6(0.306)
 H9A(0.5686) H9B(0.4975) H9C(0.3878) H12(0.9323) H13(0.8076) H14(0.5376)
 H16(0.2818) H17A(0.26) H17B(0.1372) H17C(0.2979) H18A(0.3053) H18B(0.1618)
 H18C(0.3258) H19(0.7465) H20A(0.9153) H20B(0.9748) H20C(1.0454) H21A(0.9681)
 H21B(0.9403) H21C(0.8073) H24(0.4028) H25(0.238) H26(0.088) H28(0.1211)
 H29A(0.1648) H29B(0.0065) H29C(0.0031) H30A(-0.128) H30B(-0.1634) H30C(-
 0.0844) H31(0.4635) H32A(0.7132) H32B(0.6631) H32C(0.6496) H33A(0.3263)
 H33B(0.5005) H33C(0.4554)
 Fixed Y: H1A(0.204) H1B(0.213) H1C(0.143) H4(0.2251) H5(0.309) H6(0.4727)
 H9A(0.7016) H9B(0.6032) H9C(0.6999) H12(0.802) H13(0.9744) H14(0.9844)
 H16(0.758) H17A(0.922) H17B(0.827) H17C(0.7963) H18A(0.9043) H18B(0.9342)
 H18C(0.9921) H19(0.5369) H20A(0.6099) H20B(0.5016) H20C(0.6199) H21A(0.6359)
 H21B(0.5057) H21C(0.5829) H24(0.2326) H25(0.3531) H26(0.482) H28(0.5349)
 H29A(0.6648) H29B(0.6892) H29C(0.6309) H30A(0.4348) H30B(0.5338) H30C(0.4227)
 H31(0.2141) H32A(0.1839) H32B(0.311) H32C(0.2347) H33A(0.0675) H33B(0.0329)
 H33C(0.069)
 Fixed Z: H1A(0.637) H1B(0.712) H1C(0.7192) H4(0.8615) H5(0.9901) H6(1.0143)
 H9A(0.9825) H9B(1.027) H9C(0.9849) H12(0.8304) H13(0.8125) H14(0.8018)
 H16(0.8282) H17A(0.7074) H17B(0.715) H17C(0.6894) H18A(0.9188) H18B(0.8494)
 H18C(0.8513) H19(0.8343) H20A(0.7463) H20B(0.7968) H20C(0.8255) H21A(0.9596)
 H21B(0.9487) H21C(0.9712) H24(0.4524) H25(0.3707) H26(0.4281) H28(0.6391)
 H29A(0.5406) H29B(0.5709) H29C(0.486) H30A(0.5326) H30B(0.5889) H30C(0.628)
 H31(0.6702) H32A(0.6357) H32B(0.6268) H32C(0.5489) H33A(0.5897) H33B(0.6268)
 H33C(0.5348)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41972(8) 0.5027(2) 0.74365(4) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5131(2) 0.5855(3) 0.64927(10) 0.0359(4) Uani 1 1 d . . . . .
N1 N 0.2856(6) 0.3764(5) 0.6799(3) 0.0209(9) Uani 1 1 d . . . . .
N2 N 0.3265(5) 0.4358(5) 0.8278(3) 0.0187(9) Uani 1 1 d . . . . .
N3 N 0.4922(6) 0.6153(5) 0.8373(3) 0.0209(9) Uani 1 1 d . . . . .
C1 C 0.1252(9) 0.2087(7) 0.6955(4) 0.0339(14) Uani 1 1 d . . . . .
H1A H 0.1098 0.2040 0.6370 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.0245 0.2130 0.7120 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.1805 0.1430 0.7192 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.2181(7) 0.3101(6) 0.7237(4) 0.0224(11) Uani 1 1 d . . . . .
C3 C 0.2403(7) 0.3423(5) 0.8110(3) 0.0211(10) Uani 1 1 d . . . . .
C4 C 0.1757(7) 0.2910(5) 0.8717(4) 0.0232(11) Uani 1 1 d . . . . .
H4 H 0.1169 0.2251 0.8615 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2017(7) 0.3413(6) 0.9482(3) 0.0249(11) Uani 1 1 d . . . . .
H5 H 0.1590 0.3090 0.9901 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2901(8) 0.4386(6) 0.9632(4) 0.0267(12) Uani 1 1 d . . . . .
H6 H 0.3060 0.4727 1.0143 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3544(6) 0.4840(5) 0.9005(3) 0.0204(11) Uani 1 1 d . . . . .
C8 C 0.4474(7) 0.5882(6) 0.9034(4) 0.0226(11) Uani 1 1 d . . . . .
C9 C 0.4781(11) 0.6542(7) 0.9814(4) 0.0385(16) Uani 1 1 d . . . . .
H9A H 0.5686 0.7016 0.9825 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.4975 0.6032 1.0270 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.3878 0.6999 0.9849 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.5790(7) 0.7171(5) 0.8307(4) 0.0221(11) Uani 1 1 d . . . . .
C11 C 0.7406(8) 0.7076(6) 0.8352(4) 0.0261(12) Uani 1 1 d . . . . .
C12 C 0.8237(7) 0.8059(6) 0.8277(4) 0.0292(13) Uani 1 1 d . . . . .
H12 H 0.9323 0.8020 0.8304 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7494(9) 0.9093(6) 0.8163(4) 0.0319(14) Uani 1 1 d . . . . .
H13 H 0.8076 0.9744 0.8125 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5882(9) 0.9150(6) 0.8106(4) 0.0293(13) Uani 1 1 d . . . . .
H14 H 0.5376 0.9844 0.8018 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5008(7) 0.8199(6) 0.8179(4) 0.0236(11) Uani 1 1 d . . . . .
C16 C 0.3206(8) 0.8291(6) 0.8096(5) 0.0322(14) Uani 1 1 d . . . . .
H16 H 0.2818 0.7580 0.8282 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2475(11) 0.8450(11) 0.7227(7) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.2600 0.9220 0.7074 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.1372 0.8270 0.7150 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.2979 0.7963 0.6894 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.2741(9) 0.9236(7) 0.8621(6) 0.0421(17) Uani 1 1 d . . . . .
H18A H 0.3053 0.9043 0.9188 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.1618 0.9342 0.8494 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.3258 0.9921 0.8513 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.8253(7) 0.5961(6) 0.8508(5) 0.0310(14) Uani 1 1 d . . . . .
H19 H 0.7465 0.5369 0.8343 0.037 Uiso 1 1 calc R . . . .
C20 C 0.9517(11) 0.5805(10) 0.8003(7) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.9153 0.6099 0.7463 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.9748 0.5016 0.7968 0.080 Uiso 1 1 calc GR . . . .
H20C H 1.0454 0.6199 0.8255 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.8913(12) 0.5785(8) 0.9408(6) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.9681 0.6359 0.9596 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.9403 0.5057 0.9487 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.8073 0.5829 0.9712 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.2689(8) 0.3642(6) 0.5933(4) 0.0260(12) Uani 1 1 d . . . . .
C23 C 0.3580(8) 0.2850(7) 0.5606(4) 0.0318(14) Uani 1 1 d . . . . .
C24 C 0.3436(11) 0.2840(8) 0.4761(5) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.4028 0.2326 0.4524 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2455(12) 0.3560(8) 0.4271(4) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.2380 0.3531 0.3707 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1567(12) 0.4338(8) 0.4614(4) 0.0440(19) Uani 1 1 d . . . . .
H26 H 0.0880 0.4820 0.4281 0.053 Uiso 1 1 calc R . . . .
C27 C 0.1710(9) 0.4392(7) 0.5458(4) 0.0326(14) Uani 1 1 d . . . . .
C28 C 0.0701(10) 0.5235(7) 0.5819(4) 0.0388(17) Uani 1 1 d . . . . .
H28 H 0.1211 0.5349 0.6391 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0602(15) 0.6374(10) 0.5412(6) 0.061(3) Uani 1 1 d . . . . .
H29A H 0.1648 0.6648 0.5406 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.0065 0.6892 0.5709 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.0031 0.6309 0.4860 0.092 Uiso 1 1 calc GR . . . .
C30 C -0.0911(13) 0.4742(12) 0.5829(8) 0.068(3) Uani 1 1 d . . . . .
H30A H -0.1280 0.4348 0.5326 0.103 Uiso 1 1 calc GR . . . .
H30B H -0.1634 0.5338 0.5889 0.103 Uiso 1 1 calc GR . . . .
H30C H -0.0844 0.4227 0.6280 0.103 Uiso 1 1 calc GR . . . .
C31 C 0.4739(10) 0.2045(9) 0.6130(5) 0.045(2) Uani 1 1 d . . . . .
H31 H 0.4635 0.2141 0.6702 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6401(11) 0.2364(13) 0.6054(9) 0.074(4) Uani 1 1 d . . . . .
H32A H 0.7132 0.1839 0.6357 0.111 Uiso 1 1 calc GR . . . .
H32B H 0.6631 0.3110 0.6268 0.111 Uiso 1 1 calc GR . . . .
H32C H 0.6496 0.2347 0.5489 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.4355(14) 0.0821(9) 0.5888(6) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.3263 0.0675 0.5897 0.082 Uiso 1 1 calc GR . . . .
H33B H 0.5005 0.0329 0.6268 0.082 Uiso 1 1 calc GR . . . .
H33C H 0.4554 0.0690 0.5348 0.082 Uiso 1 1 calc GR . . . .
P1 P 0.7008(3) 0.2634(3) 0.84832(14) 0.0432(5) Uani 1 1 d . U . . .
F1 F 0.7832(6) 0.1696(4) 0.9140(4) 0.0724(17) Uani 1 1 d D U . . .
F2 F 0.6510(7) 0.3342(3) 0.9198(3) 0.0785(19) Uani 1 1 d D U . . .
F3 F 0.8682(6) 0.3308(4) 0.8625(4) 0.123(3) Uani 1 1 d D U . . .
F4 F 0.7595(6) 0.1929(3) 0.7768(4) 0.115(3) Uani 1 1 d D U . . .
F5 F 0.5421(5) 0.1962(3) 0.8340(3) 0.0427(10) Uani 1 1 d D U . . .
F6 F 0.6272(5) 0.3571(4) 0.7828(3) 0.0423(10) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1347(16) . ?
Cu1 N1 2.062(5) . ?
Cu1 N2 1.914(5) . ?
Cu1 N3 2.059(5) . ?
N1 C2 1.284(8) . ?
N1 C22 1.429(7) . ?
N2 C3 1.336(8) . ?
N2 C7 1.319(7) . ?
N3 C8 1.274(8) . ?
N3 C10 1.436(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.472(9) . ?
C2 C3 1.482(8) . ?
C3 C4 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(8) . ?
C7 C8 1.470(8) . ?
C8 C9 1.498(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(9) . ?
C10 C15 1.391(8) . ?
C11 C12 1.386(9) . ?
C11 C19 1.510(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(9) . ?
C15 C16 1.538(9) . ?
C16 H16 0.9800 . ?
C16 C17 1.478(12) . ?
C16 C18 1.521(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.508(10) . ?
C19 C21 1.514(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.388(9) . ?
C22 C27 1.372(11) . ?
C23 C24 1.388(10) . ?
C23 C31 1.532(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(9) . ?
C27 C28 1.522(10) . ?
C28 H28 0.9800 . ?
C28 C29 1.508(12) . ?
C28 C30 1.512(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.511(13) . ?
C31 C33 1.526(13) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
P1 F1 1.628(7) . ?
P1 F2 1.580(5) . ?
P1 F3 1.629(6) . ?
P1 F4 1.612(6) . ?
P1 F5 1.563(5) . ?
P1 F6 1.603(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
N1 Cu1 Cl1 102.00(15) . . ?
N2 Cu1 Cl1 176.43(16) . . ?
N2 Cu1 N1 78.7(2) . . ?
N2 Cu1 N3 79.9(2) . . ?
N3 Cu1 Cl1 98.97(16) . . ?
N3 Cu1 N1 157.3(2) . . ?
C2 N1 Cu1 115.1(4) . . ?
C2 N1 C22 122.7(5) . . ?
C22 N1 Cu1 122.3(4) . . ?
C3 N2 Cu1 119.0(4) . . ?
C7 N2 Cu1 117.6(4) . . ?
C7 N2 C3 123.4(5) . . ?
C8 N3 Cu1 113.1(4) . . ?
C8 N3 C10 121.7(5) . . ?
C10 N3 Cu1 125.2(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 126.7(6) . . ?
N1 C2 C3 114.2(5) . . ?
C1 C2 C3 119.1(5) . . ?
N2 C3 C2 112.6(5) . . ?
N2 C3 C4 119.9(5) . . ?
C4 C3 C2 127.4(6) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(6) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 H6 120.8 . . ?
N2 C7 C6 119.7(5) . . ?
N2 C7 C8 113.5(5) . . ?
C6 C7 C8 126.7(5) . . ?
N3 C8 C7 115.9(5) . . ?
N3 C8 C9 125.8(6) . . ?
C7 C8 C9 118.3(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N3 117.4(5) . . ?
C11 C10 C15 122.2(6) . . ?
C15 C10 N3 120.3(5) . . ?
C10 C11 C19 122.0(6) . . ?
C12 C11 C10 117.3(6) . . ?
C12 C11 C19 120.7(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C16 121.9(6) . . ?
C14 C15 C10 118.4(6) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C16 H16 108.1 . . ?
C17 C16 C15 109.6(7) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C18 111.0(7) . . ?
C18 C16 C15 111.8(6) . . ?
C18 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 106.9 . . ?
C11 C19 C21 111.8(6) . . ?
C20 C19 C11 112.9(7) . . ?
C20 C19 H19 106.9 . . ?
C20 C19 C21 111.0(7) . . ?
C21 C19 H19 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 120.4(6) . . ?
C27 C22 N1 116.8(6) . . ?
C27 C22 C23 122.6(6) . . ?
C22 C23 C24 116.9(7) . . ?
C22 C23 C31 123.2(6) . . ?
C24 C23 C31 119.8(7) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(8) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(7) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 118.8(7) . . ?
C22 C27 C28 122.3(6) . . ?
C26 C27 C28 118.8(7) . . ?
C27 C28 H28 106.8 . . ?
C29 C28 C27 113.5(7) . . ?
C29 C28 H28 106.8 . . ?
C29 C28 C30 112.2(9) . . ?
C30 C28 C27 110.3(8) . . ?
C30 C28 H28 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 108.2 . . ?
C32 C31 C23 108.9(9) . . ?
C32 C31 H31 108.2 . . ?
C32 C31 C33 112.3(8) . . ?
C33 C31 C23 110.9(7) . . ?
C33 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 P1 F3 88.5(2) . . ?
F2 P1 F1 90.2(2) . . ?
F2 P1 F3 89.3(2) . . ?
F2 P1 F4 177.4(3) . . ?
F2 P1 F6 90.8(2) . . ?
F4 P1 F1 89.1(2) . . ?
F4 P1 F3 88.2(2) . . ?
F5 P1 F1 90.8(2) . . ?
F5 P1 F2 91.9(2) . . ?
F5 P1 F3 178.6(3) . . ?
F5 P1 F4 90.6(2) . . ?
F5 P1 F6 91.5(2) . . ?
F6 P1 F1 177.4(3) . . ?
F6 P1 F3 89.1(2) . . ?
F6 P1 F4 89.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C1 -175.4(5) . . . . ?
Cu1 N1 C2 C3 4.3(7) . . . . ?
Cu1 N1 C22 C23 99.9(6) . . . . ?
Cu1 N1 C22 C27 -75.5(7) . . . . ?
Cu1 N2 C3 C2 -5.5(6) . . . . ?
Cu1 N2 C3 C4 178.2(4) . . . . ?
Cu1 N2 C7 C6 -179.8(4) . . . . ?
Cu1 N2 C7 C8 3.7(6) . . . . ?
Cu1 N3 C8 C7 0.0(6) . . . . ?
Cu1 N3 C8 C9 -178.5(6) . . . . ?
Cu1 N3 C10 C11 -80.7(6) . . . . ?
Cu1 N3 C10 C15 97.5(6) . . . . ?
N1 C2 C3 N2 0.5(7) . . . . ?
N1 C2 C3 C4 176.4(6) . . . . ?
N1 C22 C23 C24 -175.4(6) . . . . ?
N1 C22 C23 C31 1.9(10) . . . . ?
N1 C22 C27 C26 177.1(6) . . . . ?
N1 C22 C27 C28 -6.6(10) . . . . ?
N2 C3 C4 C5 1.1(9) . . . . ?
N2 C7 C8 N3 -2.3(7) . . . . ?
N2 C7 C8 C9 176.3(6) . . . . ?
N3 C10 C11 C12 179.2(6) . . . . ?
N3 C10 C11 C19 -3.1(9) . . . . ?
N3 C10 C15 C14 -179.0(6) . . . . ?
N3 C10 C15 C16 -0.6(9) . . . . ?
C1 C2 C3 N2 -179.8(6) . . . . ?
C1 C2 C3 C4 -3.9(9) . . . . ?
C2 N1 C22 C23 -80.3(8) . . . . ?
C2 N1 C22 C27 104.3(7) . . . . ?
C2 C3 C4 C5 -174.6(6) . . . . ?
C3 N2 C7 C6 -1.4(8) . . . . ?
C3 N2 C7 C8 -178.0(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C5 C6 C7 N2 2.0(9) . . . . ?
C5 C6 C7 C8 178.0(6) . . . . ?
C6 C7 C8 N3 -178.6(6) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C7 N2 C3 C2 176.1(5) . . . . ?
C7 N2 C3 C4 -0.2(8) . . . . ?
C8 N3 C10 C11 101.9(7) . . . . ?
C8 N3 C10 C15 -79.9(7) . . . . ?
C10 N3 C8 C7 177.7(5) . . . . ?
C10 N3 C8 C9 -0.8(10) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C10 C11 C19 C20 140.0(7) . . . . ?
C10 C11 C19 C21 -94.1(8) . . . . ?
C10 C15 C16 C17 -103.7(8) . . . . ?
C10 C15 C16 C18 132.7(7) . . . . ?
C11 C10 C15 C14 -0.9(9) . . . . ?
C11 C10 C15 C16 177.6(6) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C11 C19 C20 -42.4(9) . . . . ?
C12 C11 C19 C21 83.5(9) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C13 C14 C15 C10 -0.4(10) . . . . ?
C13 C14 C15 C16 -178.8(6) . . . . ?
C14 C15 C16 C17 74.7(9) . . . . ?
C14 C15 C16 C18 -48.9(9) . . . . ?
C15 C10 C11 C12 1.0(9) . . . . ?
C15 C10 C11 C19 178.7(6) . . . . ?
C19 C11 C12 C13 -177.7(7) . . . . ?
C22 N1 C2 C1 4.8(10) . . . . ?
C22 N1 C2 C3 -175.6(5) . . . . ?
C22 C23 C24 C25 -0.8(12) . . . . ?
C22 C23 C31 C32 -111.4(9) . . . . ?
C22 C23 C31 C33 124.6(8) . . . . ?
C22 C27 C28 C29 141.3(8) . . . . ?
C22 C27 C28 C30 -91.9(9) . . . . ?
C23 C22 C27 C26 1.9(11) . . . . ?
C23 C22 C27 C28 178.1(7) . . . . ?
C23 C24 C25 C26 0.3(13) . . . . ?
C24 C23 C31 C32 65.7(10) . . . . ?
C24 C23 C31 C33 -58.3(10) . . . . ?
C24 C25 C26 C27 1.3(13) . . . . ?
C25 C26 C27 C22 -2.4(12) . . . . ?
C25 C26 C27 C28 -178.8(7) . . . . ?
C26 C27 C28 C29 -42.5(11) . . . . ?
C26 C27 C28 C30 84.4(9) . . . . ?
C27 C22 C23 C24 -0.3(10) . . . . ?
C27 C22 C23 C31 176.9(7) . . . . ?
C31 C23 C24 C25 -178.2(8) . . . . ?

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

data_shelx_trans
_database_code_depnum_ccdc_archive 'CCDC 1446652'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H43 Cu N3 O, F6 P'
_chemical_formula_sum            'C34 H43 Cu F6 N3 O P'
_chemical_formula_weight         718.22
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8683(7)
_cell_length_b                   12.1402(9)
_cell_length_c                   16.1427(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.426(8)
_cell_angle_gamma                90
_cell_volume                     1709.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB, (Rigaku 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             748
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15278
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 256
	           Slice: -59.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 9.0000
	             Phi: -144.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 90
	           Slice: -30.0000 - 15.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -10.0000
	             Phi: -36.0000
	             XTD: 30.0000
	          2theta: 0.0000
scan:
	Number of images: 115
	           Slice: -89.5000 - -32.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -10.0000
	             Phi: -180.0000
	             XTD: 30.0000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku XtaLABPRO
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.048996
_diffrn_orient_matrix_UB_12      -0.090522
_diffrn_orient_matrix_UB_13      0.050295
_diffrn_orient_matrix_UB_21      -0.051874
_diffrn_orient_matrix_UB_22      -0.007230
_diffrn_orient_matrix_UB_23      -0.063546
_diffrn_orient_matrix_UB_31      0.035270
_diffrn_orient_matrix_UB_32      -0.046557
_diffrn_orient_matrix_UB_33      -0.023494
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                6747
_reflns_number_total             7422
_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       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 2697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.075
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.028) H25(0.034) H26(0.036) H27(0.032) H29(0.038) H6(0.03)
 H5(0.03) H32(0.033) H17(0.046) H20(0.046) H33A(0.061) H33B(0.061) H33C(0.061)
 H9A(0.062) H9B(0.062) H9C(0.062) H1A(0.055) H1B(0.055) H1C(0.055) H13(0.062)
 H15(0.058) H14(0.067) H19A(0.089) H19B(0.089) H19C(0.089) H34A(0.069)
 H34B(0.069) H34C(0.069) H31A(0.118) H31B(0.118) H31C(0.118) H18A(0.086)
 H18B(0.086) H18C(0.086) H30A(0.132) H30B(0.132) H30C(0.132) H22A(0.12)
 H22B(0.12) H22C(0.12) H21A(0.105) H21B(0.105) H21C(0.105)
 Fixed X: H4(0.3337) H25(0.9684) H26(0.8494) H27(0.5848) H29(0.333) H6(0.1402)
 H5(0.1802) H32(0.7821) H17(0.027) H20(0.5334) H33A(0.8176) H33B(0.9579)
 H33C(0.9745) H9A(0.1874) H9B(0.0449) H9C(0.1346) H1A(0.4151) H1B(0.5484)
 H1C(0.5833) H13(0.4802) H15(0.0933) H14(0.2884) H19A(-0.1264) H19B(-0.1718)
 H19C(-0.0751) H34A(1.076) H34B(1.0293) H34C(0.9662) H31A(0.3558) H31B(0.201)
 H31C(0.3365) H18A(0.1391) H18B(0.0326) H18C(0.1997) H30A(0.3505) H30B(0.2005)
 H30C(0.3427) H22A(0.5145) H22B(0.5776) H22C(0.4028) H21A(0.7161) H21B(0.7671)
 H21C(0.6944)
 Fixed Y: H4(0.5348) H25(0.2113) H26(0.0426) H27(0.0313) H29(0.251) H6(0.7695)
 H5(0.69) H32(0.4703) H17(0.5939) H20(0.7563) H33A(0.44) H33B(0.5075)
 H33C(0.3809) H9A(0.8616) H9B(0.783) H9C(0.8113) H1A(0.3391) H1B(0.4215)
 H1C(0.3115) H13(0.7835) H15(0.6104) H14(0.7039) H19A(0.6197) H19B(0.5127)
 H19C(0.504) H34A(0.3776) H34B(0.4994) H34C(0.4027) H31A(0.2648) H31B(0.2091)
 H31C(0.1368) H18A(0.4021) H18B(0.4035) H18C(0.4504) H30A(0.0215) H30B(0.0848)
 H30C(0.0863) H22A(0.9453) H22B(0.9426) H22C(0.9225) H21A(0.6905) H21B(0.8086)
 H21C(0.7911)
 Fixed Z: H4(1.0028) H25(0.8544) H26(0.8341) H27(0.8115) H29(0.831) H6(0.844)
 H5(0.9771) H32(0.8364) H17(0.5905) H20(0.6584) H33A(0.9801) H33B(0.9607)
 H33C(0.9791) H9A(0.7123) H9B(0.6948) H9C(0.6223) H1A(0.9887) H1B(1.022)
 H1C(0.9782) H13(0.4358) H15(0.3859) H14(0.3409) H19A(0.4578) H19B(0.5018)
 H19C(0.4298) H34A(0.8436) H34B(0.819) H34C(0.7582) H31A(0.6899) H31B(0.7006)
 H31C(0.6808) H18A(0.5256) H18B(0.5932) H18C(0.6156) H30A(0.8168) H30B(0.8263)
 H30C(0.8999) H22A(0.5556) H22B(0.6527) H22C(0.6186) H21A(0.5879) H21B(0.621)
 H21C(0.5259)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47854(7) 0.52145(5) 0.72169(4) 0.0427(2) Uani 1 1 d . . . . .
P1 P 0.73495(13) 0.76245(8) 0.85480(8) 0.0283(2) Uani 1 1 d . . . . .
F3 F 0.6496(4) 0.6919(2) 0.9151(2) 0.0377(6) Uani 1 1 d . . . . .
F5 F 0.7608(4) 0.8609(2) 0.9212(2) 0.0393(6) Uani 1 1 d . . . . .
F2 F 0.5749(4) 0.8157(2) 0.8125(2) 0.0429(7) Uani 1 1 d . . . . .
F4 F 0.8203(5) 0.8326(3) 0.7934(2) 0.0482(8) Uani 1 1 d . . . . .
F6 F 0.8930(4) 0.7094(3) 0.8977(3) 0.0490(8) Uani 1 1 d . . . . .
F1 F 0.7078(5) 0.6651(2) 0.7871(2) 0.0451(7) Uani 1 1 d . . . . .
N1 N 0.5290(4) 0.3929(2) 0.8303(2) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.3650(4) 0.5741(2) 0.8105(2) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.3108(4) 0.6445(3) 0.6553(2) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.3860(4) 0.5274(3) 0.8857(2) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.3177(5) 0.5685(3) 0.9503(2) 0.0230(7) Uani 1 1 d . . . . .
H4 H 0.3337 0.5348 1.0028 0.028 Uiso 1 1 calc R . . . .
C25 C 0.8619(5) 0.2075(4) 0.8457(3) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.9684 0.2113 0.8544 0.034 Uiso 1 1 calc R . . . .
C28 C 0.5434(5) 0.1933(3) 0.8201(2) 0.0237(7) Uani 1 1 d . . . . .
C26 C 0.7910(5) 0.1063(4) 0.8335(3) 0.0297(8) Uani 1 1 d . . . . .
H26 H 0.8494 0.0426 0.8341 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4833(4) 0.4263(3) 0.8955(2) 0.0219(7) Uani 1 1 d . . . . .
C27 C 0.6321(5) 0.0997(3) 0.8203(3) 0.0270(8) Uani 1 1 d . . . . .
H27 H 0.5848 0.0313 0.8115 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6184(4) 0.2950(3) 0.8334(2) 0.0206(7) Uani 1 1 d . . . . .
C8 C 0.2465(5) 0.7012(3) 0.7056(2) 0.0250(7) Uani 1 1 d . . . . .
C29 C 0.3698(5) 0.1876(3) 0.8029(3) 0.0314(9) Uani 1 1 d . . . . .
H29 H 0.3330 0.2510 0.8310 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2730(4) 0.6617(3) 0.7948(2) 0.0204(7) Uani 1 1 d . . . . .
C6 C 0.2024(4) 0.7078(3) 0.8558(3) 0.0247(7) Uani 1 1 d . . . . .
H6 H 0.1402 0.7695 0.8440 0.030 Uiso 1 1 calc R . . . .
C5 C 0.2260(5) 0.6602(3) 0.9347(3) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.1802 0.6900 0.9771 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7780(5) 0.3037(3) 0.8453(2) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.8564(5) 0.4136(3) 0.8598(3) 0.0271(8) Uani 1 1 d . . . . .
H32 H 0.7821 0.4703 0.8364 0.033 Uiso 1 1 calc R . . . .
C17 C 0.0530(6) 0.5554(4) 0.5416(3) 0.0385(10) Uani 1 1 d . . . . .
H17 H 0.0270 0.5939 0.5905 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5347(6) 0.7877(5) 0.6027(3) 0.0381(10) Uani 1 1 d . . . . .
H20 H 0.5334 0.7563 0.6584 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1768(6) 0.6230(5) 0.5113(3) 0.0373(10) Uani 1 1 d . . . . .
C33 C 0.9062(7) 0.4378(4) 0.9537(3) 0.0406(11) Uani 1 1 d . . . . .
H33A H 0.8176 0.4400 0.9801 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.9579 0.5075 0.9607 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.9745 0.3809 0.9791 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.1442(7) 0.7979(4) 0.6816(3) 0.0410(11) Uani 1 1 d . . . . .
H9A H 0.1874 0.8616 0.7123 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.0449 0.7830 0.6948 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.1346 0.8113 0.6223 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.2975(6) 0.6696(4) 0.5684(3) 0.0329(9) Uani 1 1 d . . . . .
C1 C 0.5098(7) 0.3696(4) 0.9785(3) 0.0363(10) Uani 1 1 d . . . . .
H1A H 0.4151 0.3391 0.9887 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.5484 0.4215 1.0220 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.5833 0.3115 0.9782 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.4098(6) 0.7320(4) 0.5411(3) 0.0355(9) Uani 1 1 d . . . . .
C13 C 0.4043(9) 0.7434(6) 0.4551(4) 0.0517(14) Uani 1 1 d . . . . .
H13 H 0.4802 0.7835 0.4358 0.062 Uiso 1 1 calc R . . . .
O1 O 0.7298(8) 0.4743(8) 0.6367(5) 0.102(3) Uani 1 1 d . . . . .
C15 C 0.1737(8) 0.6390(6) 0.4251(3) 0.0480(13) Uani 1 1 d . . . . .
H15 H 0.0933 0.6104 0.3859 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2888(9) 0.6965(7) 0.3983(3) 0.0555(15) Uani 1 1 d . . . . .
H14 H 0.2884 0.7039 0.3409 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0935(7) 0.5472(7) 0.4768(4) 0.0595(18) Uani 1 1 d . . . . .
H19A H -0.1264 0.6197 0.4578 0.089 Uiso 1 1 calc GR . . . .
H19B H -0.1718 0.5127 0.5018 0.089 Uiso 1 1 calc GR . . . .
H19C H -0.0751 0.5040 0.4298 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.9949(6) 0.4243(5) 0.8161(4) 0.0458(12) Uani 1 1 d . . . . .
H34A H 1.0760 0.3776 0.8436 0.069 Uiso 1 1 calc GR . . . .
H34B H 1.0293 0.4994 0.8190 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.9662 0.4027 0.7582 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.6278(7) 0.4919(5) 0.6650(3) 0.0445(12) Uani 1 1 d . . . . .
C31 C 0.3104(8) 0.2008(11) 0.7102(4) 0.078(3) Uani 1 1 d . . . . .
H31A H 0.3558 0.2648 0.6899 0.118 Uiso 1 1 calc GR . . . .
H31B H 0.2010 0.2091 0.7006 0.118 Uiso 1 1 calc GR . . . .
H31C H 0.3365 0.1368 0.6808 0.118 Uiso 1 1 calc GR . . . .
C18 C 0.1114(9) 0.4425(5) 0.5718(5) 0.0573(16) Uani 1 1 d . . . . .
H18A H 0.1391 0.4021 0.5256 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.0326 0.4035 0.5932 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.1997 0.4504 0.6156 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.3105(8) 0.0858(6) 0.8398(9) 0.088(4) Uani 1 1 d . . . . .
H30A H 0.3505 0.0215 0.8168 0.132 Uiso 1 1 calc GR . . . .
H30B H 0.2005 0.0848 0.8263 0.132 Uiso 1 1 calc GR . . . .
H30C H 0.3427 0.0863 0.8999 0.132 Uiso 1 1 calc GR . . . .
C22 C 0.5046(11) 0.9109(6) 0.6079(6) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.5145 0.9453 0.5556 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.5776 0.9426 0.6527 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.4028 0.9225 0.6186 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.6925(8) 0.7676(9) 0.5825(5) 0.070(2) Uani 1 1 d . . . . .
H21A H 0.7161 0.6905 0.5879 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.7671 0.8086 0.6210 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.6944 0.7911 0.5259 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.330(3) . ?
Cu1 N2 2.000(3) . ?
Cu1 N3 2.239(4) . ?
Cu1 C10 1.776(6) . ?
P1 F3 1.588(3) . ?
P1 F5 1.594(3) . ?
P1 F2 1.596(3) . ?
P1 F4 1.598(3) . ?
P1 F6 1.584(3) . ?
P1 F1 1.598(3) . ?
N1 C2 1.261(5) . ?
N1 C23 1.424(4) . ?
N2 C3 1.321(5) . ?
N2 C7 1.337(5) . ?
N3 C8 1.275(6) . ?
N3 C11 1.420(5) . ?
C3 C4 1.390(5) . ?
C3 C2 1.492(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(6) . ?
C25 C24 1.384(6) . ?
C28 C27 1.382(6) . ?
C28 C23 1.400(5) . ?
C28 C29 1.515(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(6) . ?
C2 C1 1.486(5) . ?
C27 H27 0.9300 . ?
C23 C24 1.397(5) . ?
C8 C7 1.495(5) . ?
C8 C9 1.491(6) . ?
C29 H29 0.9800 . ?
C29 C31 1.502(8) . ?
C29 C30 1.508(8) . ?
C7 C6 1.378(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C24 C32 1.504(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.527(6) . ?
C32 C34 1.528(6) . ?
C17 H17 0.9800 . ?
C17 C16 1.520(8) . ?
C17 C19 1.517(7) . ?
C17 C18 1.514(9) . ?
C20 H20 0.9800 . ?
C20 C12 1.508(7) . ?
C20 C22 1.525(9) . ?
C20 C21 1.512(8) . ?
C16 C11 1.399(7) . ?
C16 C15 1.401(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.384(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(10) . ?
O1 C10 1.106(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(10) . ?
C14 H14 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N2 Cu1 N1 74.18(12) . . ?
N2 Cu1 N3 75.70(13) . . ?
N3 Cu1 N1 145.84(13) . . ?
C10 Cu1 N1 101.1(2) . . ?
C10 Cu1 N2 162.2(2) . . ?
C10 Cu1 N3 112.3(2) . . ?
F3 P1 F5 91.08(17) . . ?
F3 P1 F2 89.73(19) . . ?
F3 P1 F4 179.44(19) . . ?
F3 P1 F1 89.47(17) . . ?
F5 P1 F2 89.58(17) . . ?
F5 P1 F4 89.48(17) . . ?
F5 P1 F1 179.1(2) . . ?
F2 P1 F4 90.2(2) . . ?
F2 P1 F1 89.68(19) . . ?
F4 P1 F1 89.97(18) . . ?
F6 P1 F3 89.72(19) . . ?
F6 P1 F5 90.18(19) . . ?
F6 P1 F2 179.4(2) . . ?
F6 P1 F4 90.4(2) . . ?
F6 P1 F1 90.6(2) . . ?
C2 N1 Cu1 111.4(2) . . ?
C2 N1 C23 120.1(3) . . ?
C23 N1 Cu1 127.9(2) . . ?
C3 N2 Cu1 121.1(3) . . ?
C3 N2 C7 119.7(3) . . ?
C7 N2 Cu1 119.1(3) . . ?
C8 N3 Cu1 113.0(3) . . ?
C8 N3 C11 123.1(4) . . ?
C11 N3 Cu1 123.0(3) . . ?
N2 C3 C4 121.8(4) . . ?
N2 C3 C2 115.6(3) . . ?
C4 C3 C2 122.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 C29 121.4(4) . . ?
C23 C28 C29 120.5(3) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
N1 C2 C3 116.3(3) . . ?
N1 C2 C1 125.4(4) . . ?
C1 C2 C3 118.1(3) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C23 N1 119.0(3) . . ?
C24 C23 N1 119.1(3) . . ?
C24 C23 C28 121.9(3) . . ?
N3 C8 C7 115.4(3) . . ?
N3 C8 C9 125.5(4) . . ?
C9 C8 C7 119.1(4) . . ?
C28 C29 H29 106.9 . . ?
C31 C29 C28 109.9(4) . . ?
C31 C29 H29 106.9 . . ?
C31 C29 C30 113.4(7) . . ?
C30 C29 C28 112.4(4) . . ?
C30 C29 H29 106.9 . . ?
N2 C7 C8 115.0(3) . . ?
N2 C7 C6 121.9(4) . . ?
C6 C7 C8 123.0(3) . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.5(4) . . ?
C5 C6 H6 120.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C32 121.0(4) . . ?
C23 C24 C32 121.1(4) . . ?
C24 C32 H32 107.6 . . ?
C24 C32 C33 111.5(4) . . ?
C24 C32 C34 113.0(4) . . ?
C33 C32 H32 107.6 . . ?
C33 C32 C34 109.2(4) . . ?
C34 C32 H32 107.6 . . ?
C16 C17 H17 106.8 . . ?
C19 C17 H17 106.8 . . ?
C19 C17 C16 113.1(5) . . ?
C18 C17 H17 106.8 . . ?
C18 C17 C16 111.5(5) . . ?
C18 C17 C19 111.3(6) . . ?
C12 C20 H20 107.5 . . ?
C12 C20 C22 111.2(5) . . ?
C12 C20 C21 112.6(5) . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C22 110.4(7) . . ?
C11 C16 C17 121.2(4) . . ?
C11 C16 C15 118.2(5) . . ?
C15 C16 C17 120.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 N3 118.7(5) . . ?
C12 C11 N3 119.7(4) . . ?
C12 C11 C16 121.4(4) . . ?
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 . . ?
C11 C12 C20 121.4(4) . . ?
C11 C12 C13 118.4(5) . . ?
C13 C12 C20 120.2(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C10 Cu1 173.4(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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

data_mo_gilb226_0m
_database_code_depnum_ccdc_archive 'CCDC 1446653'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H46 Cu N4, F6 P, C4 H8 O'
_chemical_formula_sum            'C39 H54 Cu F6 N4 O P'
_chemical_formula_weight         803.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4078(19)
_cell_length_b                   13.287(2)
_cell_length_c                   14.052(2)
_cell_angle_alpha                96.920(3)
_cell_angle_beta                 105.670(3)
_cell_angle_gamma                107.141(3)
_cell_volume                     2080.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48577
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.542
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9718
_reflns_number_total             14571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 3695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.057(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         14571
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Shared sites
{C5S, C5A}
{C8S, C8A}
2. Others
 Fixed Sof: O2S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5)
 C7S(0.5) H7SA(0.5) H7SB(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) O2A(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5)
 Fixed Uiso: H1A(0.115) H1B(0.115) H1C(0.115) H4A(0.061) H5A(0.064) H6A(0.057)
 H9A(0.072) H9B(0.072) H9C(0.072) H12A(0.069) H13A(0.076) H14A(0.07)
 H16A(0.088) H17A(0.194) H17B(0.194) H17C(0.194) H18A(0.164) H18B(0.164)
 H18C(0.164) H19A(0.079) H20A(0.21) H20B(0.21) H20C(0.21) H21Q(0.165)
 H21R(0.165) H21S(0.165) H24A(0.075) H25B(0.076) H26A(0.076) H28A(0.086)
 H29A(0.168) H29B(0.168) H29C(0.168) H30A(0.123) H30B(0.123) H30C(0.123)
 H31A(0.071) H32A(0.164) H32B(0.164) H32C(0.164) H33A(0.15) H33B(0.15)
 H33C(0.15) H35A(0.088) H35B(0.088) H35C(0.088) H1'A(0.119) H1'B(0.119)
 H1'C(0.119) H4'A(0.074) H5'A(0.084) H6'A(0.068) H9'A(0.083) H9'B(0.083)
 H9'C(0.083) H12B(0.058) H13B(0.063) H14B(0.069) H16B(0.063) H17D(0.111)
 H17E(0.111) H17F(0.111) H18D(0.135) H18E(0.135) H18F(0.135) H19B(0.061)
 H20D(0.115) H20E(0.115) H20F(0.115) H21A(0.13) H21B(0.13) H21C(0.13)
 H24B(0.07) H25A(0.075) H26B(0.063) H28B(0.067) H29D(0.114) H29E(0.114)
 H29F(0.114) H30D(0.122) H30E(0.122) H30F(0.122) H31B(0.068) H32D(0.119)
 H32E(0.119) H32F(0.119) H33D(0.134) H33E(0.134) H33F(0.134) H35D(0.092)
 H35E(0.092) H35F(0.092) H1SA(0.118) H1SB(0.118) H2SA(0.183) H2SB(0.183)
 H3SA(0.189) H3SB(0.189) H4SA(0.221) H4SB(0.221) H5SA(0.178) H5SB(0.178)
 H6SA(0.092) H6SB(0.092) H7SA(0.177) H7SB(0.177) H8SA(0.198) H8SB(0.198)
 H5AA(0.178) H5AB(0.178) H6AA(0.15) H6AB(0.15) H7AA(0.189) H7AB(0.189)
 H8AA(0.198) H8AB(0.198)
 Fixed X: H1A(0.4427) H1B(0.4418) H1C(0.3607) H4A(0.2903) H5A(0.1507) H6A(-
 0.0125) H9A(-0.2313) H9B(-0.2095) H9C(-0.146) H12A(0.5751) H13A(0.5388)
 H14A(0.3822) H16A(0.3972) H17A(0.4827) H17B(0.5308) H17C(0.3905) H18A(0.589)
 H18B(0.5684) H18C(0.6465) H19A(0.1909) H20A(0.1002) H20B(0.1575) H20C(0.0602)
 H21Q(0.1996) H21R(0.3033) H21S(0.3273) H24A(-0.2304) H25B(-0.3766) H26A(-
 0.3851) H28A(-0.0205) H29A(0.0038) H29B(-0.0853) H29C(-0.1337) H30A(0.0913)
 H30B(0.0626) H30C(0.1423) H31A(-0.1916) H32A(-0.3583) H32B(-0.38) H32C(-
 0.4249) H33A(-0.2026) H33B(-0.2361) H33C(-0.1098) H35A(0.1779) H35B(0.3018)
 H35C(0.2024) H1'A(-0.2324) H1'B(-0.1341) H1'C(-0.167) H4'A(0.0368)
 H5'A(0.2347) H6'A(0.3745) H9'A(0.5122) H9'B(0.4698) H9'C(0.5043) H12B(-0.3039)
 H13B(-0.4468) H14B(-0.4261) H16B(-0.0349) H17D(0.0015) H17E(-0.1229) H17F(-
 0.0177) H18D(-0.1825) H18E(-0.2182) H18F(-0.0897) H19B(-0.2086) H20D(-0.1005)
 H20E(-0.2179) H20F(-0.1584) H21A(-0.3529) H21B(-0.4149) H21C(-0.4177)
 H24B(0.55) H25A(0.5347) H26B(0.4137) H28B(0.4375) H29D(0.5508) H29E(0.559)
 H29F(0.6231) H30D(0.3356) H30E(0.259) H30F(0.3292) H31B(0.2728) H32D(0.3882)
 H32E(0.2994) H32F(0.2525) H33D(0.1192) H33E(0.0889) H33F(0.1363) H35D(-0.0811)
 H35E(-0.1547) H35F(-0.1835) H1SA(0.7475) H1SB(0.8591) H2SA(0.8724)
 H2SB(0.9858) H3SA(1.0155) H3SB(0.9071) H4SA(0.7796) H4SB(0.8961) H5SA(0.3381)
 H5SB(0.4706) H6SA(0.4206) H6SB(0.3459) H7SA(0.1701) H7SB(0.2325) H8SA(0.2728)
 H8SB(0.1791) H5AA(0.458) H5AB(0.3999) H6AA(0.4302) H6AB(0.3207) H7AA(0.1942)
 H7AB(0.3027) H8AA(0.1735) H8AB(0.3121)
 Fixed Y: H1A(0.4901) H1B(0.3703) H1C(0.3921) H4A(0.1998) H5A(0.0299)
 H6A(0.0108) H9A(0.0759) H9B(0.049) H9C(0.0083) H12A(0.7427) H13A(0.8668)
 H14A(0.8129) H16A(0.4577) H17A(0.4981) H17B(0.6237) H17C(0.5597) H18A(0.4495)
 H18B(0.4748) H18C(0.5697) H19A(0.5366) H20A(0.6365) H20B(0.7388) H20C(0.6317)
 H21Q(0.63) H21R(0.7328) H21S(0.622) H24A(0.2431) H25B(0.3009) H26A(0.3329)
 H28A(0.1649) H29A(0.1382) H29B(0.2012) H29C(0.0882) H30A(0.3522) H30B(0.3632)
 H30C(0.2927) H31A(0.2831) H32A(0.276) H32B(0.18) H32C(0.2786) H33A(0.4396)
 H33B(0.4738) H33C(0.4595) H35A(0.7627) H35B(0.7633) H35C(0.7804) H1'A(0.7247)
 H1'B(0.7413) H1'C(0.8422) H4'A(0.9029) H5'A(1.0078) H6'A(1.0384) H9'A(1.04)
 H9'B(1.11) H9'C(1.009) H12B(0.4154) H13B(0.4663) H14B(0.6494) H16B(0.5975)
 H17D(0.4354) H17E(0.3929) H17F(0.4967) H18D(0.5237) H18E(0.4088) H18F(0.4604)
 H19B(0.8667) H20D(0.8607) H20E(0.8417) H20F(0.9533) H21A(0.9297) H21B(0.8148)
 H21C(0.8256) H24B(0.8432) H25A(0.9648) H26B(1.0675) H28B(0.8163) H29D(0.7027)
 H29E(0.7265) H29F(0.8213) H30D(0.6313) H30E(0.7016) H30F(0.6528) H31B(1.0887)
 H32D(1.2253) H32E(1.1687) H32F(1.2201) H33D(0.936) H33E(1.0441) H33F(0.9928)
 H35D(0.5519) H35E(0.5018) H35F(0.5949) H1SA(0.002) H1SB(-0.0149) H2SA(0.0768)
 H2SB(0.0857) H3SA(0.2549) H3SB(0.2479) H4SA(0.2252) H4SB(0.2785) H5SA(0.4135)
 H5SB(0.4339) H6SA(0.4672) H6SB(0.524) H7SA(0.3811) H7SB(0.3735) H8SA(0.2355)
 H8SB(0.2242) H5AA(0.4107) H5AB(0.4675) H6AA(0.286) H6AB(0.3139) H7AA(0.1896)
 H7AB(0.1596) H8AA(0.2394) H8AB(0.2634)
 Fixed Z: H1A(1.112) H1B(1.0789) H1C(1.1447) H4A(1.0428) H5A(0.9616)
 H6A(0.8219) H9A(0.633) H9B(0.7432) H9C(0.6689) H12A(0.9347) H13A(1.0408)
 H14A(1.1047) H16A(0.8515) H17A(0.727) H17B(0.7791) H17C(0.7318) H18A(0.8727)
 H18B(0.9793) H18C(0.9404) H19A(1.0689) H20A(0.9667) H20B(1.0597) H20C(1.0657)
 H21Q(1.229) H21R(1.224) H21S(1.2344) H24A(0.3734) H25B(0.407) H26A(0.5695)
 H28A(0.548) H29A(0.3866) H29B(0.3468) H29C(0.3772) H30A(0.6021) H30B(0.4865)
 H30C(0.5281) H31A(0.7838) H32A(0.8267) H32B(0.7354) H32C(0.7128) H33A(0.8657)
 H33B(0.7591) H33C(0.804) H35A(0.7242) H35B(0.7974) H35C(0.8438) H1'A(0.1204)
 H1'B(0.0642) H1'C(0.1056) H4'A(0.0906) H5'A(0.1213) H6'A(0.2799) H9'A(0.5421)
 H9'B(0.4643) H9'C(0.4262) H12B(0.2606) H13B(0.3136) H14B(0.3484) H16B(0.2409)
 H17D(0.2728) H17E(0.2937) H17F(0.3686) H18D(0.0825) H18E(0.1126) H18F(0.1011)
 H19B(0.3063) H20D(0.4708) H20E(0.5031) H20F(0.4748) H21A(0.3504) H21B(0.372)
 H21C(0.2593) H24B(0.7561) H25A(0.8801) H26B(0.8386) H28B(0.4913) H29D(0.5265)
 H29E(0.6431) H29F(0.5957) H30D(0.4712) H30E(0.4988) H30F(0.5837) H31B(0.5893)
 H32D(0.7389) H32E(0.796) H32F(0.7028) H33D(0.5976) H33E(0.6171) H33F(0.7104)
 H35D(0.6205) H35E(0.5031) H35F(0.564) H1SA(-0.0046) H1SB(-0.0336) H2SA(0.1489)
 H2SB(0.1118) H3SA(0.1105) H3SB(0.1549) H4SA(0.005) H4SB(-0.0252) H5SA(0.4985)
 H5SB(0.4933) H6SA(0.332) H6SB(0.3838) H7SA(0.3061) H7SB(0.2196) H8SA(0.2571)
 H8SB(0.317) H5AA(0.435) H5AB(0.5045) H6AA(0.5292) H6AB(0.5531) H7AA(0.4205)
 H7AB(0.3984) H8AA(0.2668) H8AB(0.2782)
;
_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 0.09782(8) 0.39672(7) 0.80270(7) 0.0457(3) Uani 1 1 d . . . . .
N1 N 0.2739(6) 0.4674(5) 0.9480(5) 0.0416(17) Uani 1 1 d . . . . .
N2 N 0.1132(5) 0.2715(5) 0.8695(4) 0.0367(15) Uani 1 1 d . . . . .
N3 N -0.0552(6) 0.2575(5) 0.7028(5) 0.0430(16) Uani 1 1 d . . . . .
N4 N 0.1266(6) 0.5359(6) 0.7711(5) 0.0550(19) Uani 1 1 d . . . . .
C1 C 0.3932(9) 0.4136(8) 1.0911(8) 0.077(3) Uani 1 1 d . . . . .
H1A H 0.4427 0.4901 1.1120 0.115 Uiso 1 1 calc R U . . .
H1B H 0.4418 0.3703 1.0789 0.115 Uiso 1 1 calc R U . . .
H1C H 0.3607 0.3921 1.1447 0.115 Uiso 1 1 calc R U . . .
C2 C 0.2933(7) 0.3958(6) 0.9962(6) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.2068(7) 0.2821(6) 0.9504(6) 0.0431(19) Uani 1 1 d . . . . .
C4 C 0.2234(7) 0.1918(6) 0.9862(6) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.2903 0.1998 1.0428 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1410(8) 0.0918(6) 0.9380(6) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.1507 0.0299 0.9616 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0446(7) 0.0800(6) 0.8558(6) 0.047(2) Uani 1 1 d . . . . .
H6A H -0.0125 0.0108 0.8219 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0331(7) 0.1730(6) 0.8236(5) 0.0388(18) Uani 1 1 d . . . . .
C8 C -0.0685(6) 0.1692(6) 0.7334(5) 0.0365(17) Uani 1 1 d . . . . .
C9 C -0.1728(7) 0.0668(6) 0.6910(6) 0.048(2) Uani 1 1 d . . . . .
H9A H -0.2313 0.0759 0.6330 0.072 Uiso 1 1 calc R U . . .
H9B H -0.2095 0.0490 0.7432 0.072 Uiso 1 1 calc R U . . .
H9C H -0.1460 0.0083 0.6689 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3523(7) 0.5763(6) 0.9800(6) 0.0405(19) Uani 1 1 d . . . . .
C11 C 0.4421(7) 0.6087(7) 0.9373(6) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.5120(8) 0.7191(8) 0.9618(7) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.5751 0.7427 0.9347 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4901(9) 0.7929(7) 1.0243(7) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.5388 0.8668 1.0408 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3978(9) 0.7605(7) 1.0632(7) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.3822 0.8129 1.1047 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3263(8) 0.6514(7) 1.0426(6) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.4654(9) 0.5267(8) 0.8670(8) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.3972 0.4577 0.8515 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4675(14) 0.5544(13) 0.7678(9) 0.129(6) Uani 1 1 d . . . . .
H17A H 0.4827 0.4981 0.7270 0.194 Uiso 1 1 calc R U . . .
H17B H 0.5308 0.6237 0.7791 0.194 Uiso 1 1 calc R U . . .
H17C H 0.3905 0.5597 0.7318 0.194 Uiso 1 1 calc R U . . .
C18 C 0.5774(12) 0.5031(12) 0.9195(9) 0.109(4) Uani 1 1 d . . . . .
H18A H 0.5890 0.4495 0.8727 0.164 Uiso 1 1 calc R U . . .
H18B H 0.5684 0.4748 0.9793 0.164 Uiso 1 1 calc R U . . .
H18C H 0.6465 0.5697 0.9404 0.164 Uiso 1 1 calc R U . . .
C19 C 0.2251(9) 0.6172(8) 1.0866(7) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.1909 0.5366 1.0689 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1271(12) 0.6598(15) 1.0406(12) 0.140(6) Uani 1 1 d . . . . .
H20A H 0.1002 0.6365 0.9667 0.210 Uiso 1 1 calc R U . . .
H20B H 0.1575 0.7388 1.0597 0.210 Uiso 1 1 calc R U . . .
H20C H 0.0602 0.6317 1.0657 0.210 Uiso 1 1 calc R U . . .
C21 C 0.2678(11) 0.6539(12) 1.2045(9) 0.110(4) Uani 1 1 d . . . . .
H21Q H 0.1996 0.6300 1.2290 0.165 Uiso 1 1 calc R U . . .
H21R H 0.3033 0.7328 1.2240 0.165 Uiso 1 1 calc R U . . .
H21S H 0.3273 0.6220 1.2344 0.165 Uiso 1 1 calc R U . . .
C22 C -0.1487(8) 0.2656(7) 0.6189(6) 0.046(2) Uani 1 1 d . . . . .
C23 C -0.1398(8) 0.2451(6) 0.5210(6) 0.050(2) Uani 1 1 d . . . . .
C24 C -0.2307(9) 0.2578(7) 0.4411(7) 0.063(3) Uani 1 1 d . . . . .
H24A H -0.2304 0.2431 0.3734 0.075 Uiso 1 1 calc R U . . .
C25 C -0.3181(9) 0.2909(8) 0.4610(8) 0.064(3) Uani 1 1 d . . . . .
H25B H -0.3766 0.3009 0.4070 0.076 Uiso 1 1 calc R U . . .
C26 C -0.3232(8) 0.3101(7) 0.5577(8) 0.064(3) Uani 1 1 d . . . . .
H26A H -0.3851 0.3329 0.5695 0.076 Uiso 1 1 calc R U . . .
C27 C -0.2383(7) 0.2965(6) 0.6392(6) 0.046(2) Uani 1 1 d . . . . .
C28 C -0.0377(10) 0.2147(8) 0.5027(7) 0.071(3) Uani 1 1 d . . . . .
H28A H -0.0205 0.1649 0.5480 0.086 Uiso 1 1 calc R U . . .
C29 C -0.0658(14) 0.1552(10) 0.3934(8) 0.112(5) Uani 1 1 d . . . . .
H29A H 0.0038 0.1382 0.3866 0.168 Uiso 1 1 calc R U . . .
H29B H -0.0853 0.2012 0.3468 0.168 Uiso 1 1 calc R U . . .
H29C H -0.1337 0.0882 0.3772 0.168 Uiso 1 1 calc R U . . .
C30 C 0.0747(9) 0.3147(9) 0.5326(8) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.0913 0.3522 0.6021 0.123 Uiso 1 1 calc R U . . .
H30B H 0.0626 0.3632 0.4865 0.123 Uiso 1 1 calc R U . . .
H30C H 0.1423 0.2927 0.5281 0.123 Uiso 1 1 calc R U . . .
C31 C -0.2470(8) 0.3164(7) 0.7450(7) 0.059(2) Uani 1 1 d . . . . .
H31A H -0.1916 0.2831 0.7838 0.071 Uiso 1 1 calc R U . . .
C32 C -0.3622(11) 0.2579(10) 0.7559(10) 0.109(5) Uani 1 1 d . . . . .
H32A H -0.3583 0.2760 0.8267 0.164 Uiso 1 1 calc R U . . .
H32B H -0.3800 0.1800 0.7354 0.164 Uiso 1 1 calc R U . . .
H32C H -0.4249 0.2786 0.7128 0.164 Uiso 1 1 calc R U . . .
C33 C -0.1944(11) 0.4322(8) 0.7980(9) 0.100(4) Uani 1 1 d . . . . .
H33A H -0.2026 0.4396 0.8657 0.150 Uiso 1 1 calc R U . . .
H33B H -0.2361 0.4738 0.7591 0.150 Uiso 1 1 calc R U . . .
H33C H -0.1098 0.4595 0.8040 0.150 Uiso 1 1 calc R U . . .
C34 C 0.1653(7) 0.6265(7) 0.7759(6) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.2160(8) 0.7427(6) 0.7862(7) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.1779 0.7627 0.7242 0.088 Uiso 1 1 calc R U . . .
H35B H 0.3018 0.7633 0.7974 0.088 Uiso 1 1 calc R U . . .
H35C H 0.2024 0.7804 0.8438 0.088 Uiso 1 1 calc R U . . .
Cu1' Cu 0.10580(7) 0.81079(7) 0.43406(6) 0.0430(3) Uani 1 1 d . . . . .
N1' N -0.0748(6) 0.7558(5) 0.2936(5) 0.0367(16) Uani 1 1 d . . . . .
N2' N 0.1442(6) 0.8856(5) 0.3230(5) 0.0416(16) Uani 1 1 d . . . . .
N3' N 0.2940(5) 0.9195(5) 0.5078(4) 0.0339(14) Uani 1 1 d . . . . .
N4' N 0.0336(6) 0.7113(6) 0.5057(5) 0.0468(17) Uani 1 1 d . . . . .
C1' C -0.1571(9) 0.7740(9) 0.1184(7) 0.079(4) Uani 1 1 d . . . . .
H1'A H -0.2324 0.7247 0.1204 0.119 Uiso 1 1 calc R U . . .
H1'B H -0.1341 0.7413 0.0642 0.119 Uiso 1 1 calc R U . . .
H1'C H -0.1670 0.8422 0.1056 0.119 Uiso 1 1 calc R U . . .
C2' C -0.0615(7) 0.7953(7) 0.2183(6) 0.045(2) Uani 1 1 d . . . . .
C3' C 0.0613(7) 0.8686(6) 0.2316(6) 0.0417(18) Uani 1 1 d . . . . .
C4' C 0.0945(8) 0.9147(8) 0.1549(6) 0.062(3) Uani 1 1 d . . . . .
H4'A H 0.0368 0.9029 0.0906 0.074 Uiso 1 1 calc R U . . .
C5' C 0.2112(8) 0.9770(8) 0.1733(7) 0.070(3) Uani 1 1 d . . . . .
H5'A H 0.2347 1.0078 0.1213 0.084 Uiso 1 1 calc R U . . .
C6' C 0.2939(8) 0.9950(7) 0.2666(6) 0.056(2) Uani 1 1 d . . . . .
H6'A H 0.3745 1.0384 0.2799 0.068 Uiso 1 1 calc R U . . .
C7' C 0.2578(7) 0.9486(6) 0.3417(6) 0.0404(18) Uani 1 1 d . . . . .
C8' C 0.3416(7) 0.9651(6) 0.4470(6) 0.0387(18) Uani 1 1 d . . . . .
C9' C 0.4678(7) 1.0372(7) 0.4721(6) 0.055(2) Uani 1 1 d . . . . .
H9'A H 0.5122 1.0400 0.5421 0.083 Uiso 1 1 calc R U . . .
H9'B H 0.4698 1.1100 0.4643 0.083 Uiso 1 1 calc R U . . .
H9'C H 0.5043 1.0090 0.4262 0.083 Uiso 1 1 calc R U . . .
C10' C -0.1833(7) 0.6766(6) 0.2912(5) 0.0393(19) Uani 1 1 d . . . . .
C11' C -0.1943(7) 0.5664(6) 0.2684(6) 0.0424(19) Uani 1 1 d . . . . .
C12' C -0.2943(8) 0.4897(7) 0.2765(6) 0.048(2) Uani 1 1 d . . . . .
H12B H -0.3039 0.4154 0.2606 0.058 Uiso 1 1 calc R U . . .
C13' C -0.3801(8) 0.5195(7) 0.3072(6) 0.052(2) Uani 1 1 d . . . . .
H13B H -0.4468 0.4663 0.3136 0.063 Uiso 1 1 calc R U . . .
C14' C -0.3665(7) 0.6293(8) 0.3288(6) 0.057(2) Uani 1 1 d . . . . .
H14B H -0.4261 0.6494 0.3484 0.069 Uiso 1 1 calc R U . . .
C15' C -0.2687(7) 0.7097(6) 0.3225(6) 0.0419(19) Uani 1 1 d . . . . .
C16' C -0.1040(8) 0.5312(7) 0.2324(7) 0.052(2) Uani 1 1 d . . . . .
H16B H -0.0349 0.5975 0.2409 0.063 Uiso 1 1 calc R U . . .
C17' C -0.0564(9) 0.4572(8) 0.2980(7) 0.074(3) Uani 1 1 d . . . . .
H17D H 0.0015 0.4354 0.2728 0.111 Uiso 1 1 calc R U . . .
H17E H -0.1229 0.3929 0.2937 0.111 Uiso 1 1 calc R U . . .
H17F H -0.0177 0.4967 0.3686 0.111 Uiso 1 1 calc R U . . .
C18' C -0.1528(11) 0.4763(10) 0.1227(7) 0.090(4) Uani 1 1 d . . . . .
H18D H -0.1825 0.5237 0.0825 0.135 Uiso 1 1 calc R U . . .
H18E H -0.2182 0.4088 0.1126 0.135 Uiso 1 1 calc R U . . .
H18F H -0.0897 0.4604 0.1011 0.135 Uiso 1 1 calc R U . . .
C19' C -0.2521(7) 0.8288(6) 0.3494(6) 0.051(2) Uani 1 1 d . . . . .
H19B H -0.2086 0.8667 0.3063 0.061 Uiso 1 1 calc R U . . .
C20' C -0.1754(10) 0.8752(8) 0.4592(7) 0.077(3) Uani 1 1 d . . . . .
H20D H -0.1005 0.8607 0.4708 0.115 Uiso 1 1 calc R U . . .
H20E H -0.2179 0.8417 0.5031 0.115 Uiso 1 1 calc R U . . .
H20F H -0.1584 0.9533 0.4748 0.115 Uiso 1 1 calc R U . . .
C21' C -0.3702(9) 0.8518(9) 0.3311(9) 0.087(3) Uani 1 1 d . . . . .
H21A H -0.3529 0.9297 0.3504 0.130 Uiso 1 1 calc R U . . .
H21B H -0.4149 0.8148 0.3720 0.130 Uiso 1 1 calc R U . . .
H21C H -0.4177 0.8256 0.2593 0.130 Uiso 1 1 calc R U . . .
C22' C 0.3632(7) 0.9341(7) 0.6120(6) 0.039(2) Uani 1 1 d . . . . .
C23' C 0.4365(7) 0.8709(6) 0.6356(6) 0.045(2) Uani 1 1 d . . . . .
C24' C 0.4999(8) 0.8844(8) 0.7373(7) 0.058(2) Uani 1 1 d . . . . .
H24B H 0.5500 0.8432 0.7561 0.070 Uiso 1 1 calc R U . . .
C25' C 0.4908(9) 0.9569(8) 0.8112(7) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.5347 0.9648 0.8801 0.075 Uiso 1 1 calc R U . . .
C26' C 0.4188(8) 1.0180(7) 0.7866(6) 0.053(2) Uani 1 1 d . . . . .
H26B H 0.4137 1.0675 0.8386 0.063 Uiso 1 1 calc R U . . .
C27' C 0.3536(7) 1.0077(6) 0.6863(6) 0.044(2) Uani 1 1 d . . . . .
C28' C 0.4398(8) 0.7853(7) 0.5529(7) 0.056(2) Uani 1 1 d . . . . .
H28B H 0.4375 0.8163 0.4913 0.067 Uiso 1 1 calc R U . . .
C29' C 0.5534(9) 0.7563(9) 0.5822(8) 0.076(3) Uani 1 1 d . . . . .
H29D H 0.5508 0.7027 0.5265 0.114 Uiso 1 1 calc R U . . .
H29E H 0.5590 0.7265 0.6431 0.114 Uiso 1 1 calc R U . . .
H29F H 0.6231 0.8213 0.5957 0.114 Uiso 1 1 calc R U . . .
C30' C 0.3313(9) 0.6837(8) 0.5241(8) 0.081(3) Uani 1 1 d . . . . .
H30D H 0.3356 0.6313 0.4712 0.122 Uiso 1 1 calc R U . . .
H30E H 0.2590 0.7016 0.4988 0.122 Uiso 1 1 calc R U . . .
H30F H 0.3292 0.6528 0.5837 0.122 Uiso 1 1 calc R U . . .
C31' C 0.2711(8) 1.0730(7) 0.6568(7) 0.057(2) Uani 1 1 d . . . . .
H31B H 0.2728 1.0887 0.5893 0.068 Uiso 1 1 calc R U . . .
C32' C 0.3060(10) 1.1817(8) 0.7303(8) 0.079(3) Uani 1 1 d . . . . .
H32D H 0.3882 1.2253 0.7389 0.119 Uiso 1 1 calc R U . . .
H32E H 0.2994 1.1687 0.7960 0.119 Uiso 1 1 calc R U . . .
H32F H 0.2525 1.2201 0.7028 0.119 Uiso 1 1 calc R U . . .
C33' C 0.1422(8) 1.0054(8) 0.6443(9) 0.090(4) Uani 1 1 d . . . . .
H33D H 0.1192 0.9360 0.5976 0.134 Uiso 1 1 calc R U . . .
H33E H 0.0889 1.0441 0.6171 0.134 Uiso 1 1 calc R U . . .
H33F H 0.1363 0.9928 0.7104 0.134 Uiso 1 1 calc R U . . .
C34' C -0.0333(7) 0.6490(7) 0.5292(6) 0.0428(19) Uani 1 1 d . . . . .
C35' C -0.1202(8) 0.5678(7) 0.5564(7) 0.061(2) Uani 1 1 d . . . . .
H35D H -0.0811 0.5519 0.6205 0.092 Uiso 1 1 calc R U . . .
H35E H -0.1547 0.5018 0.5031 0.092 Uiso 1 1 calc R U . . .
H35F H -0.1835 0.5949 0.5640 0.092 Uiso 1 1 calc R U . . .
P1 P 0.5355(2) 0.13613(17) 0.12660(17) 0.0468(5) Uani 1 1 d . . . . .
F1 F 0.5932(5) 0.0728(4) 0.0648(4) 0.0796(16) Uani 1 1 d . . . . .
F2 F 0.5435(5) 0.0620(4) 0.2081(5) 0.0821(17) Uani 1 1 d . . . . .
F3 F 0.4734(5) 0.1993(4) 0.1878(4) 0.0742(15) Uani 1 1 d . . . . .
F4 F 0.5264(5) 0.2103(5) 0.0461(4) 0.0782(16) Uani 1 1 d . . . . .
F5 F 0.6631(4) 0.2189(4) 0.1918(4) 0.0664(14) Uani 1 1 d . . . . .
F6 F 0.4059(5) 0.0528(5) 0.0607(5) 0.0859(17) Uani 1 1 d . . . . .
P1' P 0.8697(2) 0.75673(17) 0.80899(17) 0.0531(6) Uani 1 1 d . . . . .
F1' F 0.8383(8) 0.6910(6) 0.8876(5) 0.144(4) Uani 1 1 d . . . . .
F2' F 0.9765(5) 0.8464(4) 0.8984(4) 0.0828(18) Uani 1 1 d . . . . .
F3' F 0.9067(9) 0.8219(5) 0.7306(5) 0.147(4) Uani 1 1 d . . . . .
F4' F 0.7631(4) 0.6683(4) 0.7193(4) 0.0762(16) Uani 1 1 d . . . . .
F5' F 0.7894(8) 0.8231(8) 0.8202(8) 0.191(5) Uani 1 1 d . . . . .
F6' F 0.9527(5) 0.6903(5) 0.7933(5) 0.096(2) Uani 1 1 d . . . . .
O1S O 0.8298(11) 0.1234(13) -0.0657(8) 0.166(5) Uani 1 1 d D . . . .
C1S C 0.8289(12) 0.0392(11) -0.0057(11) 0.099(4) Uani 1 1 d D . . . .
H1SA H 0.7475 0.0020 -0.0046 0.118 Uiso 1 1 calc R U . . .
H1SB H 0.8591 -0.0149 -0.0336 0.118 Uiso 1 1 calc R U . . .
C2S C 0.9096(17) 0.0997(14) 0.0974(13) 0.153(6) Uani 1 1 d D . . . .
H2SA H 0.8724 0.0768 0.1489 0.183 Uiso 1 1 calc R U . . .
H2SB H 0.9858 0.0857 0.1118 0.183 Uiso 1 1 calc R U . . .
C3S C 0.9306(17) 0.2152(13) 0.1001(12) 0.157(7) Uani 1 1 d D . . . .
H3SA H 1.0155 0.2549 0.1105 0.189 Uiso 1 1 calc R U . . .
H3SB H 0.9071 0.2479 0.1549 0.189 Uiso 1 1 calc R U . . .
C4S C 0.855(2) 0.2167(15) -0.0003(12) 0.184(10) Uani 1 1 d D . . . .
H4SA H 0.7796 0.2252 0.0050 0.221 Uiso 1 1 calc R U . . .
H4SB H 0.8961 0.2785 -0.0252 0.221 Uiso 1 1 calc R U . . .
O2S O 0.351(2) 0.2796(17) 0.4095(16) 0.142(7) Uiso 0.5 1 d D . P A 1
C5S C 0.3848(17) 0.4022(13) 0.4536(13) 0.148(6) Uiso 0.5 1 d D . P A 1
H5SA H 0.3381 0.4135 0.4985 0.178 Uiso 0.5 1 calc R U P A 1
H5SB H 0.4706 0.4339 0.4933 0.178 Uiso 0.5 1 calc R U P A 1
C6S C 0.3566(19) 0.4546(17) 0.3634(15) 0.076(6) Uiso 0.5 1 d D . P A 1
H6SA H 0.4206 0.4672 0.3320 0.092 Uiso 0.5 1 calc R U P A 1
H6SB H 0.3459 0.5240 0.3838 0.092 Uiso 0.5 1 calc R U P A 1
C7S C 0.240(3) 0.371(2) 0.291(3) 0.148(13) Uiso 0.5 1 d D . P A 1
H7SA H 0.1701 0.3811 0.3061 0.177 Uiso 0.5 1 calc R U P A 1
H7SB H 0.2325 0.3735 0.2196 0.177 Uiso 0.5 1 calc R U P A 1
C8S C 0.2559(17) 0.2718(16) 0.3143(14) 0.165(7) Uiso 0.5 1 d D . P A 1
H8SA H 0.2728 0.2355 0.2571 0.198 Uiso 0.5 1 calc R U P A 1
H8SB H 0.1791 0.2242 0.3170 0.198 Uiso 0.5 1 calc R U P A 1
O2A O 0.284(3) 0.393(2) 0.361(2) 0.179(11) Uiso 0.5 1 d D . P B 2
C5A C 0.3848(17) 0.4022(13) 0.4536(13) 0.148(6) Uiso 0.5 1 d D . P B 2
H5AA H 0.4580 0.4107 0.4350 0.178 Uiso 0.5 1 calc R U P B 2
H5AB H 0.3999 0.4675 0.5045 0.178 Uiso 0.5 1 calc R U P B 2
C6A C 0.358(3) 0.304(2) 0.500(2) 0.125(10) Uiso 0.5 1 d D . P B 2
H6AA H 0.4302 0.2860 0.5292 0.150 Uiso 0.5 1 calc R U P B 2
H6AB H 0.3207 0.3139 0.5531 0.150 Uiso 0.5 1 calc R U P B 2
C7A C 0.272(3) 0.219(3) 0.410(2) 0.157(13) Uiso 0.5 1 d D . P B 2
H7AA H 0.1942 0.1896 0.4205 0.189 Uiso 0.5 1 calc R U P B 2
H7AB H 0.3027 0.1596 0.3984 0.189 Uiso 0.5 1 calc R U P B 2
C8A C 0.2559(17) 0.2718(16) 0.3143(14) 0.165(7) Uiso 0.5 1 d D . P B 2
H8AA H 0.1735 0.2394 0.2668 0.198 Uiso 0.5 1 calc R U P B 2
H8AB H 0.3121 0.2634 0.2782 0.198 Uiso 0.5 1 calc 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 N1 2.397(6) . ?
Cu1 N2 2.038(6) . ?
Cu1 N3 2.205(6) . ?
Cu1 N4 1.907(7) . ?
N1 C2 1.274(9) . ?
N1 C10 1.421(10) . ?
N2 C3 1.346(9) . ?
N2 C7 1.341(9) . ?
N3 C8 1.278(9) . ?
N3 C22 1.454(10) . ?
N4 C34 1.143(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(12) . ?
C2 C3 1.511(11) . ?
C3 C4 1.404(10) . ?
C4 H4A 0.9500 . ?
C4 C5 1.370(11) . ?
C5 H5A 0.9500 . ?
C5 C6 1.375(11) . ?
C6 H6A 0.9500 . ?
C6 C7 1.399(10) . ?
C7 C8 1.511(10) . ?
C8 C9 1.494(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(11) . ?
C10 C15 1.416(12) . ?
C11 C12 1.410(12) . ?
C11 C16 1.526(12) . ?
C12 H12A 0.9500 . ?
C12 C13 1.373(13) . ?
C13 H13A 0.9500 . ?
C13 C14 1.379(13) . ?
C14 H14A 0.9500 . ?
C14 C15 1.406(12) . ?
C15 C19 1.521(13) . ?
C16 H16A 1.0000 . ?
C16 C17 1.490(16) . ?
C16 C18 1.527(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 1.0000 . ?
C19 C20 1.512(15) . ?
C19 C21 1.562(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21Q 0.9800 . ?
C21 H21R 0.9800 . ?
C21 H21S 0.9800 . ?
C22 C23 1.410(12) . ?
C22 C27 1.378(12) . ?
C23 C24 1.426(12) . ?
C23 C28 1.512(14) . ?
C24 H24A 0.9500 . ?
C24 C25 1.366(14) . ?
C25 H25B 0.9500 . ?
C25 C26 1.374(14) . ?
C26 H26A 0.9500 . ?
C26 C27 1.401(12) . ?
C27 C31 1.517(12) . ?
C28 H28A 1.0000 . ?
C28 C29 1.537(14) . ?
C28 C30 1.531(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 1.0000 . ?
C31 C32 1.470(13) . ?
C31 C33 1.490(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.458(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cu1' N1' 2.397(6) . ?
Cu1' N2' 2.037(6) . ?
Cu1' N3' 2.227(6) . ?
Cu1' N4' 1.916(7) . ?
N1' C2' 1.264(10) . ?
N1' C10' 1.433(9) . ?
N2' C3' 1.356(9) . ?
N2' C7' 1.344(9) . ?
N3' C8' 1.277(9) . ?
N3' C22' 1.440(9) . ?
N4' C34' 1.137(9) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1' C2' 1.505(12) . ?
C2' C3' 1.495(11) . ?
C3' C4' 1.399(11) . ?
C4' H4'A 0.9500 . ?
C4' C5' 1.375(12) . ?
C5' H5'A 0.9500 . ?
C5' C6' 1.372(12) . ?
C6' H6'A 0.9500 . ?
C6' C7' 1.393(11) . ?
C7' C8' 1.508(11) . ?
C8' C9' 1.494(11) . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' C11' 1.417(10) . ?
C10' C15' 1.411(11) . ?
C11' C12' 1.396(11) . ?
C11' C16' 1.513(12) . ?
C12' H12B 0.9500 . ?
C12' C13' 1.390(12) . ?
C13' H13B 0.9500 . ?
C13' C14' 1.404(12) . ?
C14' H14B 0.9500 . ?
C14' C15' 1.392(11) . ?
C15' C19' 1.521(11) . ?
C16' H16B 1.0000 . ?
C16' C17' 1.560(12) . ?
C16' C18' 1.497(12) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19B 1.0000 . ?
C19' C20' 1.516(12) . ?
C19' C21' 1.545(12) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21A 0.9800 . ?
C21' H21B 0.9800 . ?
C21' H21C 0.9800 . ?
C22' C23' 1.413(11) . ?
C22' C27' 1.397(11) . ?
C23' C24' 1.394(12) . ?
C23' C28' 1.542(12) . ?
C24' H24B 0.9500 . ?
C24' C25' 1.379(13) . ?
C25' H25A 0.9500 . ?
C25' C26' 1.381(14) . ?
C26' H26B 0.9500 . ?
C26' C27' 1.390(11) . ?
C27' C31' 1.534(12) . ?
C28' H28B 1.0000 . ?
C28' C29' 1.533(12) . ?
C28' C30' 1.517(13) . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31B 1.0000 . ?
C31' C32' 1.540(12) . ?
C31' C33' 1.535(13) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' C35' 1.453(12) . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
P1 F1 1.578(5) . ?
P1 F2 1.600(5) . ?
P1 F3 1.613(5) . ?
P1 F4 1.590(5) . ?
P1 F5 1.582(5) . ?
P1 F6 1.603(6) . ?
P1' F1' 1.549(7) . ?
P1' F2' 1.601(6) . ?
P1' F3' 1.564(7) . ?
P1' F4' 1.595(5) . ?
P1' F5' 1.537(7) . ?
P1' F6' 1.582(6) . ?
O1S C1S 1.479(15) . ?
O1S C4S 1.351(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.485(16) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.474(17) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.476(17) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.56(2) . ?
O2S C8S 1.49(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.53(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.53(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.45(2) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.49(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 72.9(2) . . ?
N2 Cu1 N3 76.5(2) . . ?
N3 Cu1 N1 149.4(2) . . ?
N4 Cu1 N1 90.2(3) . . ?
N4 Cu1 N2 163.1(3) . . ?
N4 Cu1 N3 120.3(3) . . ?
C2 N1 Cu1 112.8(5) . . ?
C2 N1 C10 121.3(7) . . ?
C10 N1 Cu1 125.8(5) . . ?
C3 N2 Cu1 122.5(5) . . ?
C7 N2 Cu1 117.7(5) . . ?
C7 N2 C3 119.4(6) . . ?
C8 N3 Cu1 115.0(5) . . ?
C8 N3 C22 119.9(6) . . ?
C22 N3 Cu1 124.1(5) . . ?
C34 N4 Cu1 162.5(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 126.3(7) . . ?
N1 C2 C3 115.8(7) . . ?
C1 C2 C3 117.9(7) . . ?
N2 C3 C2 115.6(7) . . ?
N2 C3 C4 121.1(7) . . ?
C4 C3 C2 123.2(7) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4A 120.7 . . ?
C4 C5 H5A 119.7 . . ?
C4 C5 C6 120.7(7) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 H6A 121.0 . . ?
C5 C6 C7 118.0(7) . . ?
C7 C6 H6A 121.0 . . ?
N2 C7 C6 122.1(7) . . ?
N2 C7 C8 115.5(6) . . ?
C6 C7 C8 122.4(6) . . ?
N3 C8 C7 114.6(6) . . ?
N3 C8 C9 127.1(7) . . ?
C9 C8 C7 118.4(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 118.5(7) . . ?
C11 C10 C15 121.8(8) . . ?
C15 C10 N1 119.0(7) . . ?
C10 C11 C12 118.2(8) . . ?
C10 C11 C16 120.8(8) . . ?
C12 C11 C16 121.0(9) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 C11 120.9(9) . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 H13A 119.8 . . ?
C12 C13 C14 120.4(9) . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 H14A 119.4 . . ?
C13 C14 C15 121.1(9) . . ?
C15 C14 H14A 119.4 . . ?
C10 C15 C19 122.2(8) . . ?
C14 C15 C10 117.4(8) . . ?
C14 C15 C19 120.4(8) . . ?
C11 C16 H16A 106.3 . . ?
C17 C16 C11 114.3(9) . . ?
C17 C16 H16A 106.3 . . ?
C17 C16 C18 111.3(10) . . ?
C18 C16 C11 111.7(9) . . ?
C18 C16 H16A 106.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 107.8 . . ?
C15 C19 C21 112.7(8) . . ?
C20 C19 C15 110.9(9) . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 C21 109.5(10) . . ?
C21 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21Q 109.5 . . ?
C19 C21 H21R 109.5 . . ?
C19 C21 H21S 109.5 . . ?
H21Q C21 H21R 109.5 . . ?
H21Q C21 H21S 109.5 . . ?
H21R C21 H21S 109.5 . . ?
C23 C22 N3 117.6(8) . . ?
C27 C22 N3 118.7(8) . . ?
C27 C22 C23 123.6(8) . . ?
C22 C23 C24 116.0(9) . . ?
C22 C23 C28 121.7(8) . . ?
C24 C23 C28 122.2(9) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 C23 120.7(9) . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 H25B 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25B 119.4 . . ?
C25 C26 H26A 119.6 . . ?
C25 C26 C27 120.9(10) . . ?
C27 C26 H26A 119.6 . . ?
C22 C27 C26 117.6(8) . . ?
C22 C27 C31 122.6(8) . . ?
C26 C27 C31 119.9(9) . . ?
C23 C28 H28A 107.4 . . ?
C23 C28 C29 113.6(10) . . ?
C23 C28 C30 110.4(8) . . ?
C29 C28 H28A 107.4 . . ?
C30 C28 H28A 107.4 . . ?
C30 C28 C29 110.3(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 103.5 . . ?
C32 C31 C27 115.9(8) . . ?
C32 C31 H31A 103.5 . . ?
C32 C31 C33 114.7(9) . . ?
C33 C31 C27 113.5(8) . . ?
C33 C31 H31A 103.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 177.9(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2' Cu1' N1' 72.7(2) . . ?
N2' Cu1' N3' 76.7(2) . . ?
N3' Cu1' N1' 148.9(2) . . ?
N4' Cu1' N1' 92.2(3) . . ?
N4' Cu1' N2' 163.4(3) . . ?
N4' Cu1' N3' 118.9(2) . . ?
C2' N1' Cu1' 113.3(5) . . ?
C2' N1' C10' 123.3(7) . . ?
C10' N1' Cu1' 123.1(5) . . ?
C3' N2' Cu1' 122.1(5) . . ?
C7' N2' Cu1' 117.1(5) . . ?
C7' N2' C3' 120.7(7) . . ?
C8' N3' Cu1' 113.8(5) . . ?
C8' N3' C22' 120.6(6) . . ?
C22' N3' Cu1' 125.5(5) . . ?
C34' N4' Cu1' 163.3(6) . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
N1' C2' C1' 125.9(8) . . ?
N1' C2' C3' 115.8(7) . . ?
C3' C2' C1' 118.3(7) . . ?
N2' C3' C2' 116.2(7) . . ?
N2' C3' C4' 119.9(7) . . ?
C4' C3' C2' 123.9(7) . . ?
C3' C4' H4'A 120.3 . . ?
C5' C4' C3' 119.4(8) . . ?
C5' C4' H4'A 120.3 . . ?
C4' C5' H5'A 119.9 . . ?
C6' C5' C4' 120.1(8) . . ?
C6' C5' H5'A 119.9 . . ?
C5' C6' H6'A 120.5 . . ?
C5' C6' C7' 119.1(8) . . ?
C7' C6' H6'A 120.5 . . ?
N2' C7' C6' 120.8(7) . . ?
N2' C7' C8' 116.3(6) . . ?
C6' C7' C8' 123.0(7) . . ?
N3' C8' C7' 115.3(6) . . ?
N3' C8' C9' 126.5(7) . . ?
C9' C8' C7' 118.0(7) . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C11' C10' N1' 117.8(7) . . ?
C15' C10' N1' 119.8(7) . . ?
C15' C10' C11' 122.0(7) . . ?
C10' C11' C16' 121.7(7) . . ?
C12' C11' C10' 117.9(8) . . ?
C12' C11' C16' 120.3(7) . . ?
C11' C12' H12B 119.2 . . ?
C13' C12' C11' 121.6(8) . . ?
C13' C12' H12B 119.2 . . ?
C12' C13' H13B 120.5 . . ?
C12' C13' C14' 118.9(8) . . ?
C14' C13' H13B 120.5 . . ?
C13' C14' H14B 118.9 . . ?
C15' C14' C13' 122.3(8) . . ?
C15' C14' H14B 118.9 . . ?
C10' C15' C19' 120.6(7) . . ?
C14' C15' C10' 117.3(7) . . ?
C14' C15' C19' 122.1(7) . . ?
C11' C16' H16B 107.6 . . ?
C11' C16' C17' 111.3(7) . . ?
C17' C16' H16B 107.6 . . ?
C18' C16' C11' 112.1(8) . . ?
C18' C16' H16B 107.6 . . ?
C18' C16' C17' 110.4(7) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C15' C19' H19B 108.0 . . ?
C15' C19' C20' 109.5(7) . . ?
C15' C19' C21' 113.8(7) . . ?
C20' C19' H19B 108.0 . . ?
C20' C19' C21' 109.5(8) . . ?
C21' C19' H19B 108.0 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21A 109.5 . . ?
C19' C21' H21B 109.5 . . ?
C19' C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
C23' C22' N3' 118.4(7) . . ?
C27' C22' N3' 119.3(7) . . ?
C27' C22' C23' 122.3(7) . . ?
C22' C23' C28' 121.3(7) . . ?
C24' C23' C22' 117.2(8) . . ?
C24' C23' C28' 121.4(8) . . ?
C23' C24' H24B 119.6 . . ?
C25' C24' C23' 120.9(9) . . ?
C25' C24' H24B 119.6 . . ?
C24' C25' H25A 119.5 . . ?
C24' C25' C26' 121.1(9) . . ?
C26' C25' H25A 119.5 . . ?
C25' C26' H26B 119.8 . . ?
C25' C26' C27' 120.5(8) . . ?
C27' C26' H26B 119.8 . . ?
C22' C27' C31' 120.2(7) . . ?
C26' C27' C22' 118.1(8) . . ?
C26' C27' C31' 121.7(7) . . ?
C23' C28' H28B 107.4 . . ?
C29' C28' C23' 113.3(8) . . ?
C29' C28' H28B 107.4 . . ?
C30' C28' C23' 111.4(7) . . ?
C30' C28' H28B 107.4 . . ?
C30' C28' C29' 109.7(8) . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28' C30' H30D 109.5 . . ?
C28' C30' H30E 109.5 . . ?
C28' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C27' C31' H31B 107.4 . . ?
C27' C31' C32' 115.1(8) . . ?
C27' C31' C33' 110.2(7) . . ?
C32' C31' H31B 107.4 . . ?
C32' C31' C33' 108.9(7) . . ?
C33' C31' H31B 107.4 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N4' C34' C35' 178.5(9) . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
F1 P1 F2 91.1(3) . . ?
F1 P1 F3 178.6(4) . . ?
F1 P1 F4 89.6(3) . . ?
F1 P1 F5 90.6(3) . . ?
F1 P1 F6 89.7(3) . . ?
F2 P1 F3 89.2(3) . . ?
F2 P1 F6 90.0(3) . . ?
F4 P1 F2 179.3(3) . . ?
F4 P1 F3 90.1(3) . . ?
F4 P1 F6 89.8(3) . . ?
F5 P1 F2 90.2(3) . . ?
F5 P1 F3 90.8(3) . . ?
F5 P1 F4 90.0(3) . . ?
F5 P1 F6 179.7(4) . . ?
F6 P1 F3 88.9(3) . . ?
F1' P1' F2' 89.6(4) . . ?
F1' P1' F3' 177.4(6) . . ?
F1' P1' F4' 90.9(4) . . ?
F1' P1' F6' 88.7(5) . . ?
F3' P1' F2' 89.5(3) . . ?
F3' P1' F4' 90.1(4) . . ?
F3' P1' F6' 88.9(5) . . ?
F4' P1' F2' 179.4(3) . . ?
F5' P1' F1' 93.6(7) . . ?
F5' P1' F2' 88.6(4) . . ?
F5' P1' F3' 88.8(7) . . ?
F5' P1' F4' 91.0(4) . . ?
F5' P1' F6' 177.6(6) . . ?
F6' P1' F2' 91.9(3) . . ?
F6' P1' F4' 88.4(3) . . ?
C4S O1S C1S 106.9(11) . . ?
O1S C1S H1SA 110.9 . . ?
O1S C1S H1SB 110.9 . . ?
H1SA C1S H1SB 109.0 . . ?
C2S C1S O1S 104.1(11) . . ?
C2S C1S H1SA 110.9 . . ?
C2S C1S H1SB 110.9 . . ?
C1S C2S H2SA 110.3 . . ?
C1S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.5 . . ?
C3S C2S C1S 107.3(13) . . ?
C3S C2S H2SA 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
C2S C3S H3SA 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
C2S C3S C4S 104.0(13) . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
O1S C4S C3S 109.3(14) . . ?
O1S C4S H4SA 109.8 . . ?
O1S C4S H4SB 109.8 . . ?
C3S C4S H4SA 109.8 . . ?
C3S C4S H4SB 109.8 . . ?
H4SA C4S H4SB 108.3 . . ?
C8S O2S C5S 97.4(16) . . ?
O2S C5S H5SA 110.4 . . ?
O2S C5S H5SB 110.4 . . ?
H5SA C5S H5SB 108.6 . . ?
C6S C5S O2S 106.6(16) . . ?
C6S C5S H5SA 110.4 . . ?
C6S C5S H5SB 110.4 . . ?
C5S C6S H6SA 111.2 . . ?
C5S C6S H6SB 111.2 . . ?
C5S C6S C7S 103.0(19) . . ?
H6SA C6S H6SB 109.1 . . ?
C7S C6S H6SA 111.2 . . ?
C7S C6S H6SB 111.2 . . ?
C6S C7S H7SA 111.6 . . ?
C6S C7S H7SB 111.6 . . ?
H7SA C7S H7SB 109.4 . . ?
C8S C7S C6S 101(2) . . ?
C8S C7S H7SA 111.6 . . ?
C8S C7S H7SB 111.6 . . ?
O2S C8S H8SA 107.8 . . ?
O2S C8S H8SB 107.8 . . ?
C7S C8S O2S 117.9(19) . . ?
C7S C8S H8SA 107.8 . . ?
C7S C8S H8SB 107.8 . . ?
H8SA C8S H8SB 107.2 . . ?
H6AA C6A H6AB 109.4 . . ?
C7A C6A H6AA 111.6 . . ?
C7A C6A H6AB 111.6 . . ?
C6A C7A H7AA 109.9 . . ?
C6A C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C1 -178.3(8) . . . . ?
Cu1 N1 C2 C3 2.8(9) . . . . ?
Cu1 N1 C10 C11 -85.1(8) . . . . ?
Cu1 N1 C10 C15 85.8(8) . . . . ?
Cu1 N2 C3 C2 6.8(9) . . . . ?
Cu1 N2 C3 C4 -171.1(6) . . . . ?
Cu1 N2 C7 C6 171.5(6) . . . . ?
Cu1 N2 C7 C8 -7.0(8) . . . . ?
Cu1 N3 C8 C7 -8.7(8) . . . . ?
Cu1 N3 C8 C9 170.0(6) . . . . ?
Cu1 N3 C22 C23 97.7(8) . . . . ?
Cu1 N3 C22 C27 -79.8(8) . . . . ?
N1 C2 C3 N2 -6.0(10) . . . . ?
N1 C2 C3 C4 171.8(8) . . . . ?
N1 C10 C11 C12 173.8(7) . . . . ?
N1 C10 C11 C16 -7.1(11) . . . . ?
N1 C10 C15 C14 -172.9(7) . . . . ?
N1 C10 C15 C19 7.1(12) . . . . ?
N2 C3 C4 C5 -0.9(12) . . . . ?
N2 C7 C8 N3 10.5(9) . . . . ?
N2 C7 C8 C9 -168.3(6) . . . . ?
N3 C22 C23 C24 -177.7(7) . . . . ?
N3 C22 C23 C28 0.6(11) . . . . ?
N3 C22 C27 C26 176.1(7) . . . . ?
N3 C22 C27 C31 -3.6(11) . . . . ?
C1 C2 C3 N2 175.0(8) . . . . ?
C1 C2 C3 C4 -7.2(12) . . . . ?
C2 N1 C10 C11 94.1(9) . . . . ?
C2 N1 C10 C15 -94.9(9) . . . . ?
C2 C3 C4 C5 -178.6(8) . . . . ?
C3 N2 C7 C6 -1.2(11) . . . . ?
C3 N2 C7 C8 -179.7(6) . . . . ?
C3 C4 C5 C6 0.4(13) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C5 C6 C7 N2 0.8(12) . . . . ?
C5 C6 C7 C8 179.2(7) . . . . ?
C6 C7 C8 N3 -168.0(7) . . . . ?
C6 C7 C8 C9 13.2(11) . . . . ?
C7 N2 C3 C2 179.1(6) . . . . ?
C7 N2 C3 C4 1.3(11) . . . . ?
C8 N3 C22 C23 -94.3(9) . . . . ?
C8 N3 C22 C27 88.2(10) . . . . ?
C10 N1 C2 C1 2.4(14) . . . . ?
C10 N1 C2 C3 -176.5(7) . . . . ?
C10 C11 C12 C13 -1.5(12) . . . . ?
C10 C11 C16 C17 127.6(11) . . . . ?
C10 C11 C16 C18 -105.0(11) . . . . ?
C10 C15 C19 C20 -112.4(11) . . . . ?
C10 C15 C19 C21 124.4(10) . . . . ?
C11 C10 C15 C14 -2.2(11) . . . . ?
C11 C10 C15 C19 177.7(8) . . . . ?
C11 C12 C13 C14 -1.0(13) . . . . ?
C12 C11 C16 C17 -53.3(13) . . . . ?
C12 C11 C16 C18 74.1(12) . . . . ?
C12 C13 C14 C15 1.9(13) . . . . ?
C13 C14 C15 C10 -0.3(12) . . . . ?
C13 C14 C15 C19 179.7(8) . . . . ?
C14 C15 C19 C20 67.6(12) . . . . ?
C14 C15 C19 C21 -55.6(12) . . . . ?
C15 C10 C11 C12 3.1(11) . . . . ?
C15 C10 C11 C16 -177.8(8) . . . . ?
C16 C11 C12 C13 179.4(8) . . . . ?
C22 N3 C8 C7 -177.7(7) . . . . ?
C22 N3 C8 C9 1.0(12) . . . . ?
C22 C23 C24 C25 1.8(12) . . . . ?
C22 C23 C28 C29 158.0(8) . . . . ?
C22 C23 C28 C30 -77.5(10) . . . . ?
C22 C27 C31 C32 -127.2(10) . . . . ?
C22 C27 C31 C33 96.8(11) . . . . ?
C23 C22 C27 C26 -1.3(12) . . . . ?
C23 C22 C27 C31 179.0(7) . . . . ?
C23 C24 C25 C26 -1.8(13) . . . . ?
C24 C23 C28 C29 -23.9(13) . . . . ?
C24 C23 C28 C30 100.6(10) . . . . ?
C24 C25 C26 C27 0.2(13) . . . . ?
C25 C26 C27 C22 1.3(12) . . . . ?
C25 C26 C27 C31 -179.0(7) . . . . ?
C26 C27 C31 C32 53.1(12) . . . . ?
C26 C27 C31 C33 -82.9(11) . . . . ?
C27 C22 C23 C24 -0.2(12) . . . . ?
C27 C22 C23 C28 178.0(8) . . . . ?
C28 C23 C24 C25 -176.5(9) . . . . ?
Cu1' N1' C2' C1' 178.5(8) . . . . ?
Cu1' N1' C2' C3' -0.9(9) . . . . ?
Cu1' N1' C10' C11' -78.6(7) . . . . ?
Cu1' N1' C10' C15' 94.1(7) . . . . ?
Cu1' N2' C3' C2' 2.4(9) . . . . ?
Cu1' N2' C3' C4' -174.6(6) . . . . ?
Cu1' N2' C7' C6' 174.2(6) . . . . ?
Cu1' N2' C7' C8' -5.6(8) . . . . ?
Cu1' N3' C8' C7' 7.7(8) . . . . ?
Cu1' N3' C8' C9' -176.3(7) . . . . ?
Cu1' N3' C22' C23' 94.1(8) . . . . ?
Cu1' N3' C22' C27' -84.3(8) . . . . ?
N1' C2' C3' N2' -0.8(11) . . . . ?
N1' C2' C3' C4' 176.1(8) . . . . ?
N1' C10' C11' C12' 173.3(7) . . . . ?
N1' C10' C11' C16' -9.0(11) . . . . ?
N1' C10' C15' C14' -173.3(7) . . . . ?
N1' C10' C15' C19' 5.8(11) . . . . ?
N2' C3' C4' C5' -0.2(13) . . . . ?
N2' C7' C8' N3' -1.9(10) . . . . ?
N2' C7' C8' C9' -178.3(7) . . . . ?
N3' C22' C23' C24' -178.2(7) . . . . ?
N3' C22' C23' C28' -2.1(11) . . . . ?
N3' C22' C27' C26' 178.2(7) . . . . ?
N3' C22' C27' C31' -0.6(11) . . . . ?
C1' C2' C3' N2' 179.8(8) . . . . ?
C1' C2' C3' C4' -3.3(13) . . . . ?
C2' N1' C10' C11' 94.0(9) . . . . ?
C2' N1' C10' C15' -93.3(9) . . . . ?
C2' C3' C4' C5' -176.9(9) . . . . ?
C3' N2' C7' C6' -2.3(11) . . . . ?
C3' N2' C7' C8' 177.9(7) . . . . ?
C3' C4' C5' C6' -0.9(15) . . . . ?
C4' C5' C6' C7' 0.4(15) . . . . ?
C5' C6' C7' N2' 1.2(13) . . . . ?
C5' C6' C7' C8' -179.0(9) . . . . ?
C6' C7' C8' N3' 178.2(8) . . . . ?
C6' C7' C8' C9' 1.9(11) . . . . ?
C7' N2' C3' C2' 178.8(6) . . . . ?
C7' N2' C3' C4' 1.7(11) . . . . ?
C8' N3' C22' C23' -81.1(9) . . . . ?
C8' N3' C22' C27' 100.4(9) . . . . ?
C10' N1' C2' C1' 5.2(14) . . . . ?
C10' N1' C2' C3' -174.2(7) . . . . ?
C10' C11' C12' C13' -0.9(11) . . . . ?
C10' C11' C16' C17' 127.5(8) . . . . ?
C10' C11' C16' C18' -108.2(9) . . . . ?
C10' C15' C19' C20' -85.5(9) . . . . ?
C10' C15' C19' C21' 151.6(8) . . . . ?
C11' C10' C15' C14' -1.0(11) . . . . ?
C11' C10' C15' C19' 178.1(7) . . . . ?
C11' C12' C13' C14' 1.2(12) . . . . ?
C12' C11' C16' C17' -54.9(10) . . . . ?
C12' C11' C16' C18' 69.3(10) . . . . ?
C12' C13' C14' C15' -1.4(13) . . . . ?
C13' C14' C15' C10' 1.3(12) . . . . ?
C13' C14' C15' C19' -177.8(7) . . . . ?
C14' C15' C19' C20' 93.6(10) . . . . ?
C14' C15' C19' C21' -29.3(12) . . . . ?
C15' C10' C11' C12' 0.8(11) . . . . ?
C15' C10' C11' C16' 178.5(7) . . . . ?
C16' C11' C12' C13' -178.6(7) . . . . ?
C22' N3' C8' C7' -176.6(6) . . . . ?
C22' N3' C8' C9' -0.6(12) . . . . ?
C22' C23' C24' C25' -0.1(13) . . . . ?
C22' C23' C28' C29' 158.2(8) . . . . ?
C22' C23' C28' C30' -77.5(10) . . . . ?
C22' C27' C31' C32' -154.1(8) . . . . ?
C22' C27' C31' C33' 82.2(10) . . . . ?
C23' C22' C27' C26' -0.2(12) . . . . ?
C23' C22' C27' C31' -179.0(7) . . . . ?
C23' C24' C25' C26' 0.0(14) . . . . ?
C24' C23' C28' C29' -25.9(12) . . . . ?
C24' C23' C28' C30' 98.5(10) . . . . ?
C24' C25' C26' C27' 0.0(14) . . . . ?
C25' C26' C27' C22' 0.1(12) . . . . ?
C25' C26' C27' C31' 178.8(8) . . . . ?
C26' C27' C31' C32' 27.1(12) . . . . ?
C26' C27' C31' C33' -96.5(10) . . . . ?
C27' C22' C23' C24' 0.2(12) . . . . ?
C27' C22' C23' C28' 176.3(7) . . . . ?
C28' C23' C24' C25' -176.2(8) . . . . ?
O1S C1S C2S C3S 13.2(18) . . . . ?
C1S O1S C4S C3S 30(2) . . . . ?
C1S C2S C3S C4S 4(2) . . . . ?
C2S C3S C4S O1S -21(2) . . . . ?
C4S O1S C1S C2S -26.8(18) . . . . ?
O2S C5S C6S C7S 39(2) . . . . ?
C5S O2S C8S C7S 7(3) . . . . ?
C5S C6S C7S C8S -32(3) . . . . ?
C6S C7S C8S O2S 16(3) . . . . ?
C8S O2S C5S C6S -28(2) . . . . ?

_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_mo_gilb230_0m
_database_code_depnum_ccdc_archive 'CCDC 1446654'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H38 Cu N6, F6 P'
_chemical_formula_sum            'C42 H38 Cu F6 N6 P'
_chemical_formula_weight         835.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.8812(19)
_cell_length_b                   17.179(2)
_cell_length_c                   15.5446(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.597(2)
_cell_angle_gamma                90
_cell_volume                     3955.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5745
_reflns_number_total             9748
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.011
_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)+(0.0475P)²+2.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.087) H1B(0.087) H1C(0.087) H4A(0.062) H5A(0.073) H6B(0.064)
 H9A(0.081) H9B(0.081) H9C(0.081) H11A(0.054) H12A(0.061) H13A(0.055)
 H14A(0.051) H15A(0.045) H17A(0.064) H18A(0.081) H19A(0.087) H20A(0.074)
 H21A(0.061) H22A(0.104) H22B(0.104) H22C(0.104) H25A(0.073) H26A(0.086)
 H27A(0.069) H30A(0.099) H30B(0.099) H30C(0.099) H32A(0.056) H33A(0.063)
 H34A(0.062) H35A(0.059) H36A(0.05) H38A(0.06) H39A(0.07) H40A(0.069)
 H41A(0.075) H42A(0.066)
 Fixed X: H1A(0.0266) H1B(-0.0117) H1C(-0.0308) H4A(-0.0419) H5A(-0.0418)
 H6B(0.0935) H9A(0.3242) H9B(0.2222) H9C(0.2456) H11A(0.1666) H12A(0.1902)
 H13A(0.2246) H14A(0.2451) H15A(0.2259) H17A(0.3709) H18A(0.5143) H19A(0.6401)
 H20A(0.6234) H21A(0.481) H22A(0.5099) H22B(0.5447) H22C(0.5801) H25A(0.5941)
 H26A(0.6121) H27A(0.4917) H30A(0.2808) H30B(0.378) H30C(0.3656) H32A(0.3647)
 H33A(0.3322) H34A(0.3031) H35A(0.3062) H36A(0.339) H38A(0.1906) H39A(0.055)
 H40A(-0.0498) H41A(-0.0197) H42A(0.1132)
 Fixed Y: H1A(0.0759) H1B(0.1591) H1C(0.0866) H4A(0.2049) H5A(0.2816)
 H6B(0.302) H9A(0.2989) H9B(0.2784) H9C(0.3506) H11A(0.1133) H12A(0.0182) H13A(-
 0.1081) H14A(-0.1377) H15A(-0.0421) H17A(0.1564) H18A(0.1432) H19A(0.1857)
 H20A(0.2394) H21A(0.2509) H22A(0.2069) H22B(0.1198) H22C(0.1809) H25A(0.0497)
 H26A(-0.0391) H27A(-0.0618) H30A(-0.0476) H30B(-0.0095) H30C(-0.0924)
 H32A(0.3259) H33A(0.4311) H34A(0.4115) H35A(0.2864) H36A(0.1811) H38A(0.0954)
 H39A(0.085) H40A(-0.0087) H41A(-0.0903) H42A(-0.0775)
 Fixed Z: H1A(-0.0566) H1B(-0.0355) H1C(0.0231) H4A(0.1069) H5A(0.2307)
 H6B(0.316) H9A(0.4017) H9B(0.4126) H9C(0.3554) H11A(-0.1328) H12A(-0.2333)
 H13A(-0.1899) H14A(-0.0431) H15A(0.0588) H17A(0.4257) H18A(0.4983)
 H19A(0.4356) H20A(0.2981) H21A(0.2233) H22A(-0.034) H22B(-0.0279) H22C(0.0439)
 H25A(0.104) H26A(0.2182) H27A(0.2993) H30A(0.3905) H30B(0.4051) H30C(0.3608)
 H32A(0.0907) H33A(-0.0018) H34A(-0.1497) H35A(-0.2048) H36A(-0.114)
 H38A(0.3707) H39A(0.4314) H40A(0.382) H41A(0.2702) H42A(0.2052)
;
_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 0.28347(2) 0.13737(2) 0.13505(2) 0.04471(12) Uani 1 1 d . . . . .
N1 N 0.17585(13) 0.09883(13) 0.03931(13) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.17131(13) 0.19316(12) 0.17100(13) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.32587(15) 0.20906(14) 0.26923(14) 0.0408(6) Uani 1 1 d . . . . .
N4 N 0.37638(14) 0.17944(13) 0.05496(14) 0.0353(5) Uani 1 1 d . . . . .
N5 N 0.39397(13) 0.06367(13) 0.16670(13) 0.0337(5) Uani 1 1 d . . . . .
N6 N 0.24749(15) 0.01701(15) 0.24174(15) 0.0428(6) Uani 1 1 d . . . . .
C1 C 0.01297(19) 0.1109(2) -0.0107(2) 0.0582(9) Uani 1 1 d . . . . .
H1A H 0.0266 0.0759 -0.0566 0.087 Uiso 1 1 calc R U . . .
H1B H -0.0117 0.1591 -0.0355 0.087 Uiso 1 1 calc R U . . .
H1C H -0.0308 0.0866 0.0231 0.087 Uiso 1 1 calc R U . . .
C2 C 0.09811(17) 0.12798(16) 0.04682(17) 0.0359(6) Uani 1 1 d . . . . .
C3 C 0.09256(17) 0.18078(17) 0.12201(18) 0.0373(6) Uani 1 1 d . . . . .
C4 C 0.01199(19) 0.2136(2) 0.1424(2) 0.0519(8) Uani 1 1 d . . . . .
H4A H -0.0419 0.2049 0.1069 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0121(2) 0.2592(2) 0.2155(2) 0.0610(9) Uani 1 1 d . . . . .
H5A H -0.0418 0.2816 0.2307 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0922(2) 0.2714(2) 0.2658(2) 0.0534(8) Uani 1 1 d . . . . .
H6B H 0.0935 0.3020 0.3160 0.064 Uiso 1 1 calc R U . . .
C7 C 0.17113(18) 0.23786(16) 0.24186(17) 0.0370(6) Uani 1 1 d . . . . .
C8 C 0.26003(19) 0.24659(16) 0.29497(17) 0.0374(6) Uani 1 1 d . . . . .
C9 C 0.2633(2) 0.2982(2) 0.37307(19) 0.0541(8) Uani 1 1 d . . . . .
H9A H 0.3242 0.2989 0.4017 0.081 Uiso 1 1 calc R U . . .
H9B H 0.2222 0.2784 0.4126 0.081 Uiso 1 1 calc R U . . .
H9C H 0.2456 0.3506 0.3554 0.081 Uiso 1 1 calc R U . . .
C10 C 0.18988(16) 0.04380(15) -0.02654(16) 0.0319(6) Uani 1 1 d . . . . .
C11 C 0.1816(2) 0.06239(18) -0.11451(18) 0.0447(7) Uani 1 1 d . . . . .
H11A H 0.1666 0.1133 -0.1328 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1956(2) 0.0057(2) -0.17417(19) 0.0505(8) Uani 1 1 d . . . . .
H12A H 0.1902 0.0182 -0.2333 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2174(2) -0.06926(19) -0.14852(18) 0.0457(7) Uani 1 1 d . . . . .
H13A H 0.2246 -0.1081 -0.1899 0.055 Uiso 1 1 calc R U . . .
C14 C 0.22885(19) -0.08695(18) -0.06114(18) 0.0423(7) Uani 1 1 d . . . . .
H14A H 0.2451 -0.1377 -0.0431 0.051 Uiso 1 1 calc R U . . .
C15 C 0.21636(17) -0.03026(16) -0.00046(17) 0.0372(6) Uani 1 1 d . . . . .
H15A H 0.2259 -0.0421 0.0588 0.045 Uiso 1 1 calc R U . . .
C16 C 0.41203(18) 0.20603(17) 0.31786(18) 0.0406(7) Uani 1 1 d . . . . .
C17 C 0.4219(2) 0.1733(2) 0.3997(2) 0.0534(8) Uani 1 1 d . . . . .
H17A H 0.3709 0.1564 0.4257 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5075(2) 0.1656(2) 0.4429(2) 0.0676(10) Uani 1 1 d . . . . .
H18A H 0.5143 0.1432 0.4983 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5823(2) 0.1905(3) 0.4056(2) 0.0726(11) Uani 1 1 d . . . . .
H19A H 0.6401 0.1857 0.4356 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5722(2) 0.2225(2) 0.3239(2) 0.0619(9) Uani 1 1 d . . . . .
H20A H 0.6234 0.2394 0.2981 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4874(2) 0.2298(2) 0.2794(2) 0.0507(8) Uani 1 1 d . . . . .
H21A H 0.4810 0.2509 0.2233 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5284(2) 0.1646(2) 0.0052(2) 0.0695(11) Uani 1 1 d . . . . .
H22A H 0.5099 0.2069 -0.0340 0.104 Uiso 1 1 calc R U . . .
H22B H 0.5447 0.1198 -0.0279 0.104 Uiso 1 1 calc R U . . .
H22C H 0.5801 0.1809 0.0439 0.104 Uiso 1 1 calc R U . . .
C23 C 0.45136(17) 0.14339(17) 0.05741(17) 0.0400(7) Uani 1 1 d . . . . .
C24 C 0.46503(18) 0.07926(18) 0.12210(18) 0.0404(7) Uani 1 1 d . . . . .
C25 C 0.5466(2) 0.0402(2) 0.1382(2) 0.0612(10) Uani 1 1 d . . . . .
H25A H 0.5941 0.0497 0.1040 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5570(2) -0.0129(2) 0.2053(3) 0.0717(11) Uani 1 1 d . . . . .
H26A H 0.6121 -0.0391 0.2182 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4856(2) -0.0268(2) 0.2527(2) 0.0571(9) Uani 1 1 d . . . . .
H27A H 0.4917 -0.0618 0.2993 0.069 Uiso 1 1 calc R U . . .
C28 C 0.40404(17) 0.01138(16) 0.23110(18) 0.0377(6) Uani 1 1 d . . . . .
C29 C 0.32340(18) -0.00333(17) 0.27933(17) 0.0385(6) Uani 1 1 d . . . . .
C30 C 0.3383(2) -0.0416(2) 0.3667(2) 0.0663(10) Uani 1 1 d . . . . .
H30A H 0.2808 -0.0476 0.3905 0.099 Uiso 1 1 calc R U . . .
H30B H 0.3780 -0.0095 0.4051 0.099 Uiso 1 1 calc R U . . .
H30C H 0.3656 -0.0924 0.3608 0.099 Uiso 1 1 calc R U . . .
C31 C 0.35690(17) 0.24369(16) -0.00293(17) 0.0350(6) Uani 1 1 d . . . . .
C32 C 0.3536(2) 0.31782(18) 0.03076(19) 0.0465(7) Uani 1 1 d . . . . .
H32A H 0.3647 0.3259 0.0907 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3337(2) 0.38052(19) -0.0245(2) 0.0528(8) Uani 1 1 d . . . . .
H33A H 0.3322 0.4311 -0.0018 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3163(2) 0.3690(2) -0.1125(2) 0.0516(8) Uani 1 1 d . . . . .
H34A H 0.3031 0.4115 -0.1497 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3184(2) 0.29459(19) -0.14505(19) 0.0488(8) Uani 1 1 d . . . . .
H35A H 0.3062 0.2864 -0.2048 0.059 Uiso 1 1 calc R U . . .
C36 C 0.33822(19) 0.23171(18) -0.09110(17) 0.0414(7) Uani 1 1 d . . . . .
H36A H 0.3390 0.1811 -0.1140 0.050 Uiso 1 1 calc R U . . .
C37 C 0.16666(18) 0.00941(18) 0.28268(18) 0.0410(7) Uani 1 1 d . . . . .
C38 C 0.1480(2) 0.05782(19) 0.3498(2) 0.0503(8) Uani 1 1 d . . . . .
H38A H 0.1906 0.0954 0.3707 0.060 Uiso 1 1 calc R U . . .
C39 C 0.0673(2) 0.0514(2) 0.3862(2) 0.0583(9) Uani 1 1 d . . . . .
H39A H 0.0550 0.0850 0.4314 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0048(2) -0.0040(2) 0.3567(2) 0.0576(9) Uani 1 1 d . . . . .
H40A H -0.0498 -0.0087 0.3820 0.069 Uiso 1 1 calc R U . . .
C41 C 0.0227(2) -0.0522(2) 0.2901(2) 0.0629(10) Uani 1 1 d . . . . .
H41A H -0.0197 -0.0903 0.2702 0.075 Uiso 1 1 calc R U . . .
C42 C 0.1024(2) -0.0452(2) 0.2520(2) 0.0547(8) Uani 1 1 d . . . . .
H42A H 0.1132 -0.0775 0.2052 0.066 Uiso 1 1 calc R U . . .
P1 P 0.74908(6) 0.34432(5) 0.11619(5) 0.0539(2) Uani 1 1 d D . . . .
F1 F 0.6615(4) 0.3228(6) 0.1502(5) 0.148(3) Uani 0.652(12) 1 d D . P . .
F2 F 0.7873(7) 0.2604(3) 0.1237(5) 0.112(4) Uani 0.652(12) 1 d D . P . .
F3 F 0.8463(4) 0.3729(6) 0.0917(4) 0.128(3) Uani 0.652(12) 1 d D . P . .
F4 F 0.7194(6) 0.4327(3) 0.1134(3) 0.099(2) Uani 0.652(12) 1 d D . P . .
F1A F 0.7066(11) 0.2598(7) 0.1448(5) 0.108(5) Uani 0.348(12) 1 d D . P . .
F2A F 0.8247(7) 0.2940(10) 0.0813(7) 0.110(5) Uani 0.348(12) 1 d D . P . .
F3A F 0.7817(14) 0.4145(10) 0.0731(14) 0.213(10) Uani 0.348(12) 1 d D . P . .
F4A F 0.6621(9) 0.3831(13) 0.1384(9) 0.150(9) Uani 0.348(12) 1 d D . P . .
F5 F 0.7945(2) 0.35595(15) 0.21194(15) 0.1051(9) Uani 1 1 d D . . . .
F6 F 0.7069(3) 0.3295(2) 0.02133(16) 0.1420(14) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.180(2) . ?
Cu1 N2 2.049(2) . ?
Cu1 N3 2.451(2) . ?
Cu1 N4 2.078(2) . ?
Cu1 N5 2.096(2) . ?
N1 C2 1.276(3) . ?
N1 C10 1.424(3) . ?
N2 C3 1.351(3) . ?
N2 C7 1.343(3) . ?
N3 C8 1.270(3) . ?
N3 C16 1.424(3) . ?
N4 C23 1.274(3) . ?
N4 C31 1.436(3) . ?
N5 C24 1.347(3) . ?
N5 C28 1.342(3) . ?
N6 C29 1.269(3) . ?
N6 C37 1.421(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.506(4) . ?
C2 C3 1.488(4) . ?
C3 C4 1.390(4) . ?
C4 H4A 0.9400 . ?
C4 C5 1.379(4) . ?
C5 H5A 0.9400 . ?
C5 C6 1.376(4) . ?
C6 H6B 0.9400 . ?
C6 C7 1.391(4) . ?
C7 C8 1.497(4) . ?
C8 C9 1.500(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.398(4) . ?
C10 C15 1.381(4) . ?
C11 H11A 0.9400 . ?
C11 C12 1.375(4) . ?
C12 H12A 0.9400 . ?
C12 C13 1.377(4) . ?
C13 H13A 0.9400 . ?
C13 C14 1.386(4) . ?
C14 H14A 0.9400 . ?
C14 C15 1.381(4) . ?
C15 H15A 0.9400 . ?
C16 C17 1.385(4) . ?
C16 C21 1.383(4) . ?
C17 H17A 0.9400 . ?
C17 C18 1.387(4) . ?
C18 H18A 0.9400 . ?
C18 C19 1.373(5) . ?
C19 H19A 0.9400 . ?
C19 C20 1.379(5) . ?
C20 H20A 0.9400 . ?
C20 C21 1.385(4) . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 C23 1.513(4) . ?
C23 C24 1.492(4) . ?
C24 C25 1.388(4) . ?
C25 H25A 0.9400 . ?
C25 C26 1.383(5) . ?
C26 H26A 0.9400 . ?
C26 C27 1.372(5) . ?
C27 H27A 0.9400 . ?
C27 C28 1.391(4) . ?
C28 C29 1.497(4) . ?
C29 C30 1.506(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.380(4) . ?
C31 C36 1.387(4) . ?
C32 H32A 0.9400 . ?
C32 C33 1.392(4) . ?
C33 H33A 0.9400 . ?
C33 C34 1.381(4) . ?
C34 H34A 0.9400 . ?
C34 C35 1.377(4) . ?
C35 H35A 0.9400 . ?
C35 C36 1.381(4) . ?
C36 H36A 0.9400 . ?
C37 C38 1.383(4) . ?
C37 C42 1.391(4) . ?
C38 H38A 0.9400 . ?
C38 C39 1.382(4) . ?
C39 H39A 0.9400 . ?
C39 C40 1.378(5) . ?
C40 H40A 0.9400 . ?
C40 C41 1.372(5) . ?
C41 H41A 0.9400 . ?
C41 C42 1.382(4) . ?
C42 H42A 0.9400 . ?
P1 F1 1.500(5) . ?
P1 F2 1.550(4) . ?
P1 F3 1.608(5) . ?
P1 F4 1.580(4) . ?
P1 F1A 1.661(8) . ?
P1 F2A 1.557(8) . ?
P1 F3A 1.484(10) . ?
P1 F4A 1.526(8) . ?
P1 F5 1.586(2) . ?
P1 F6 1.566(3) . ?
F1 F1A 1.281(13) . ?
F1 F4A 1.052(18) . ?
F2 F1A 1.276(12) . ?
F2 F2A 1.071(11) . ?
F3 F2A 1.399(14) . ?
F3 F3A 1.210(17) . ?
F4 F3A 1.21(2) . ?
F4 F4A 1.29(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 147.61(8) . . ?
N2 Cu1 N1 76.38(8) . . ?
N2 Cu1 N3 71.45(8) . . ?
N2 Cu1 N4 127.43(9) . . ?
N2 Cu1 N5 149.31(8) . . ?
N4 Cu1 N1 100.60(8) . . ?
N4 Cu1 N3 101.76(8) . . ?
N4 Cu1 N5 78.36(8) . . ?
N5 Cu1 N1 118.96(8) . . ?
N5 Cu1 N3 88.44(8) . . ?
C2 N1 Cu1 115.50(18) . . ?
C2 N1 C10 121.6(2) . . ?
C10 N1 Cu1 122.89(15) . . ?
C3 N2 Cu1 117.22(17) . . ?
C7 N2 Cu1 123.93(17) . . ?
C7 N2 C3 118.8(2) . . ?
C8 N3 Cu1 112.38(18) . . ?
C8 N3 C16 122.3(2) . . ?
C16 N3 Cu1 125.23(17) . . ?
C23 N4 Cu1 116.42(19) . . ?
C23 N4 C31 121.0(2) . . ?
C31 N4 Cu1 122.50(16) . . ?
C24 N5 Cu1 113.36(18) . . ?
C28 N5 Cu1 127.40(17) . . ?
C28 N5 C24 118.7(2) . . ?
C29 N6 C37 121.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 125.9(3) . . ?
N1 C2 C3 115.5(2) . . ?
C3 C2 C1 118.5(2) . . ?
N2 C3 C2 115.3(2) . . ?
N2 C3 C4 121.8(3) . . ?
C4 C3 C2 122.8(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 H6B 120.3 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6B 120.3 . . ?
N2 C7 C6 121.7(3) . . ?
N2 C7 C8 115.9(2) . . ?
C6 C7 C8 122.3(3) . . ?
N3 C8 C7 116.3(2) . . ?
N3 C8 C9 126.1(3) . . ?
C7 C8 C9 117.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 123.1(2) . . ?
C15 C10 N1 117.3(2) . . ?
C15 C10 C11 119.5(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12A 119.5 . . ?
C11 C12 C13 120.9(3) . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 H13A 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C14 C13 H13A 120.3 . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C10 C15 C14 120.2(2) . . ?
C10 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 N3 120.8(3) . . ?
C21 C16 N3 119.0(3) . . ?
C21 C16 C17 120.0(3) . . ?
C16 C17 H17A 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 H19A 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 H20A 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 119.7(3) . . ?
C16 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N4 C23 C22 125.0(3) . . ?
N4 C23 C24 116.1(2) . . ?
C24 C23 C22 118.6(2) . . ?
N5 C24 C23 115.6(2) . . ?
N5 C24 C25 121.8(3) . . ?
C25 C24 C23 122.5(3) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25A 120.4 . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26A 120.5 . . ?
C26 C27 H27A 120.3 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27A 120.3 . . ?
N5 C28 C27 121.8(3) . . ?
N5 C28 C29 116.7(2) . . ?
C27 C28 C29 121.5(3) . . ?
N6 C29 C28 116.4(2) . . ?
N6 C29 C30 125.5(3) . . ?
C28 C29 C30 118.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N4 119.0(2) . . ?
C32 C31 C36 120.1(3) . . ?
C36 C31 N4 120.9(3) . . ?
C31 C32 H32A 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 H35A 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 H36A 120.2 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 N6 121.6(3) . . ?
C38 C37 C42 118.9(3) . . ?
C42 C37 N6 119.5(3) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 H41A 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41A 119.7 . . ?
C37 C42 H42A 119.9 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 H42A 119.9 . . ?
F1 P1 F2 94.0(4) . . ?
F1 P1 F3 172.5(4) . . ?
F1 P1 F4 89.8(4) . . ?
F1 P1 F1A 47.5(5) . . ?
F1 P1 F2A 131.9(6) . . ?
F1 P1 F4A 40.7(8) . . ?
F1 P1 F5 90.3(3) . . ?
F1 P1 F6 90.6(4) . . ?
F2 P1 F3 88.3(4) . . ?
F2 P1 F4 174.3(4) . . ?
F2 P1 F1A 46.7(5) . . ?
F2 P1 F2A 40.3(4) . . ?
F2 P1 F5 85.8(2) . . ?
F2 P1 F6 91.7(2) . . ?
F3 P1 F1A 134.8(6) . . ?
F4 P1 F3 87.4(4) . . ?
F4 P1 F1A 137.2(6) . . ?
F4 P1 F5 89.8(2) . . ?
F2A P1 F3 52.4(5) . . ?
F2A P1 F4 137.2(6) . . ?
F2A P1 F1A 85.1(7) . . ?
F2A P1 F5 98.1(4) . . ?
F2A P1 F6 79.6(4) . . ?
F3A P1 F1 133.9(9) . . ?
F3A P1 F2 131.0(10) . . ?
F3A P1 F3 45.9(7) . . ?
F3A P1 F4 46.4(9) . . ?
F3A P1 F1A 168.7(9) . . ?
F3A P1 F2A 90.9(10) . . ?
F3A P1 F4A 94.0(10) . . ?
F3A P1 F5 101.2(8) . . ?
F3A P1 F6 79.9(8) . . ?
F4A P1 F2 134.6(9) . . ?
F4A P1 F3 136.3(9) . . ?
F4A P1 F4 49.1(8) . . ?
F4A P1 F1A 88.1(10) . . ?
F4A P1 F2A 168.3(7) . . ?
F4A P1 F5 91.4(4) . . ?
F4A P1 F6 90.7(4) . . ?
F5 P1 F3 82.7(3) . . ?
F5 P1 F1A 89.8(3) . . ?
F6 P1 F3 96.5(3) . . ?
F6 P1 F4 92.6(2) . . ?
F6 P1 F1A 89.0(3) . . ?
F6 P1 F5 177.48(16) . . ?
F1A F1 P1 72.9(5) . . ?
F4A F1 P1 71.0(8) . . ?
F4A F1 F1A 143.8(11) . . ?
F1A F2 P1 71.3(5) . . ?
F2A F2 P1 70.2(6) . . ?
F2A F2 F1A 136.1(9) . . ?
F2A F3 P1 61.9(4) . . ?
F3A F3 P1 61.6(6) . . ?
F3A F3 F2A 112.1(9) . . ?
F3A F4 P1 62.6(6) . . ?
F3A F4 F4A 123.2(9) . . ?
F4A F4 P1 63.2(4) . . ?
F1 F1A P1 59.7(4) . . ?
F2 F1A P1 62.1(4) . . ?
F2 F1A F1 121.5(7) . . ?
F2 F2A P1 69.5(5) . . ?
F2 F2A F3 125.4(9) . . ?
F3 F2A P1 65.6(5) . . ?
F3 F3A P1 72.5(6) . . ?
F4 F3A P1 71.0(8) . . ?
F4 F3A F3 131.3(16) . . ?
F1 F4A P1 68.4(5) . . ?
F1 F4A F4 135.9(10) . . ?
F4 F4A P1 67.6(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4A F2A 0.94 2.51 3.172(10) 127.8 1_455
C9 H9B F6 0.97 2.53 3.348(4) 141.4 4_566

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C1 -179.9(2) . . . . ?
Cu1 N1 C2 C3 -2.7(3) . . . . ?
Cu1 N1 C10 C11 -114.4(2) . . . . ?
Cu1 N1 C10 C15 63.0(3) . . . . ?
Cu1 N2 C3 C2 -0.5(3) . . . . ?
Cu1 N2 C3 C4 177.7(2) . . . . ?
Cu1 N2 C7 C6 -176.7(2) . . . . ?
Cu1 N2 C7 C8 0.9(3) . . . . ?
Cu1 N3 C8 C7 2.0(3) . . . . ?
Cu1 N3 C8 C9 -178.1(2) . . . . ?
Cu1 N3 C16 C17 -113.3(3) . . . . ?
Cu1 N3 C16 C21 60.9(3) . . . . ?
Cu1 N4 C23 C22 -179.4(3) . . . . ?
Cu1 N4 C23 C24 -4.2(3) . . . . ?
Cu1 N4 C31 C32 72.9(3) . . . . ?
Cu1 N4 C31 C36 -104.7(3) . . . . ?
Cu1 N5 C24 C23 -1.8(3) . . . . ?
Cu1 N5 C24 C25 175.6(3) . . . . ?
Cu1 N5 C28 C27 -171.3(2) . . . . ?
Cu1 N5 C28 C29 8.1(4) . . . . ?
N1 C2 C3 N2 2.2(4) . . . . ?
N1 C2 C3 C4 -176.1(3) . . . . ?
N1 C10 C11 C12 -179.5(3) . . . . ?
N1 C10 C15 C14 178.3(2) . . . . ?
N2 C3 C4 C5 -1.0(5) . . . . ?
N2 C7 C8 N3 -2.1(4) . . . . ?
N2 C7 C8 C9 178.0(2) . . . . ?
N3 C16 C17 C18 175.0(3) . . . . ?
N3 C16 C21 C20 -175.8(3) . . . . ?
N4 C23 C24 N5 4.1(4) . . . . ?
N4 C23 C24 C25 -173.3(3) . . . . ?
N4 C31 C32 C33 -179.3(3) . . . . ?
N4 C31 C36 C35 179.1(2) . . . . ?
N5 C24 C25 C26 -3.9(5) . . . . ?
N5 C28 C29 N6 19.0(4) . . . . ?
N5 C28 C29 C30 -161.9(3) . . . . ?
N6 C37 C38 C39 177.3(3) . . . . ?
N6 C37 C42 C41 -178.7(3) . . . . ?
C1 C2 C3 N2 179.6(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 N1 C10 C11 66.8(4) . . . . ?
C2 N1 C10 C15 -115.8(3) . . . . ?
C2 C3 C4 C5 177.1(3) . . . . ?
C3 N2 C7 C6 0.1(4) . . . . ?
C3 N2 C7 C8 177.7(2) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 N2 -0.6(5) . . . . ?
C5 C6 C7 C8 -178.1(3) . . . . ?
C6 C7 C8 N3 175.5(3) . . . . ?
C6 C7 C8 C9 -4.4(4) . . . . ?
C7 N2 C3 C2 -177.6(2) . . . . ?
C7 N2 C3 C4 0.7(4) . . . . ?
C8 N3 C16 C17 62.1(4) . . . . ?
C8 N3 C16 C21 -123.7(3) . . . . ?
C10 N1 C2 C1 -1.0(4) . . . . ?
C10 N1 C2 C3 176.2(2) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C10 C15 C14 -4.2(4) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C13 C14 C15 C10 1.9(4) . . . . ?
C15 C10 C11 C12 3.2(4) . . . . ?
C16 N3 C8 C7 -173.9(2) . . . . ?
C16 N3 C8 C9 6.0(5) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C16 C21 C20 -1.5(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 1.1(5) . . . . ?
C21 C16 C17 C18 0.9(5) . . . . ?
C22 C23 C24 N5 179.6(3) . . . . ?
C22 C23 C24 C25 2.2(5) . . . . ?
C23 N4 C31 C32 -109.6(3) . . . . ?
C23 N4 C31 C36 72.8(3) . . . . ?
C23 C24 C25 C26 173.3(3) . . . . ?
C24 N5 C28 C27 0.0(4) . . . . ?
C24 N5 C28 C29 179.4(2) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
C26 C27 C28 N5 -2.3(5) . . . . ?
C26 C27 C28 C29 178.4(3) . . . . ?
C27 C28 C29 N6 -161.6(3) . . . . ?
C27 C28 C29 C30 17.5(4) . . . . ?
C28 N5 C24 C23 -174.3(2) . . . . ?
C28 N5 C24 C25 3.1(4) . . . . ?
C29 N6 C37 C38 72.3(4) . . . . ?
C29 N6 C37 C42 -111.0(3) . . . . ?
C31 N4 C23 C22 2.9(5) . . . . ?
C31 N4 C23 C24 178.1(2) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
C37 N6 C29 C28 -177.0(3) . . . . ?
C37 N6 C29 C30 4.0(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C37 C42 C41 -2.0(5) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C41 C42 C37 2.0(5) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
P1 F1 F1A F2 5.2(8) . . . . ?
P1 F1 F4A F4 -3.6(16) . . . . ?
P1 F2 F1A F1 -5.1(8) . . . . ?
P1 F2 F2A F3 36.3(9) . . . . ?
P1 F3 F2A F2 -37.5(9) . . . . ?
P1 F3 F3A F4 43.1(14) . . . . ?
P1 F4 F3A F3 -43.5(16) . . . . ?
P1 F4 F4A F1 3.7(16) . . . . ?
F1 P1 F2 F1A 3.7(6) . . . . ?
F1 P1 F2 F2A 162.3(8) . . . . ?
F1 P1 F4 F3A -164.0(11) . . . . ?
F1 P1 F4 F4A -1.8(8) . . . . ?
F1 P1 F1A F2 -175.0(8) . . . . ?
F1 P1 F2A F2 -24.0(10) . . . . ?
F1 P1 F2A F3 -172.0(5) . . . . ?
F1 P1 F3A F3 169.5(6) . . . . ?
F1 P1 F3A F4 22.4(16) . . . . ?
F1 P1 F4A F4 177.3(12) . . . . ?
F2 P1 F1 F1A -3.7(5) . . . . ?
F2 P1 F1 F4A 177.7(8) . . . . ?
F2 P1 F3 F2A 20.1(6) . . . . ?
F2 P1 F3 F3A 160.7(13) . . . . ?
F2 P1 F1A F1 175.0(8) . . . . ?
F2 P1 F2A F3 -148.0(9) . . . . ?
F2 P1 F3A F3 -26.0(16) . . . . ?
F2 P1 F3A F4 -173.1(4) . . . . ?
F2 P1 F4A F1 -3.2(12) . . . . ?
F2 P1 F4A F4 174.1(4) . . . . ?
F3 P1 F2 F1A 176.5(5) . . . . ?
F3 P1 F2 F2A -24.8(8) . . . . ?
F3 P1 F4 F3A 22.9(11) . . . . ?
F3 P1 F4 F4A -174.8(7) . . . . ?
F3 P1 F1A F1 170.1(6) . . . . ?
F3 P1 F1A F2 -4.9(7) . . . . ?
F3 P1 F2A F2 148.0(9) . . . . ?
F3 P1 F3A F4 -147.1(17) . . . . ?
F3 P1 F4A F1 -169.7(6) . . . . ?
F3 P1 F4A F4 7.5(10) . . . . ?
F4 P1 F1 F1A -179.3(5) . . . . ?
F4 P1 F1 F4A 2.1(9) . . . . ?
F4 P1 F3 F2A -163.8(6) . . . . ?
F4 P1 F3 F3A -23.2(14) . . . . ?
F4 P1 F1A F1 1.0(8) . . . . ?
F4 P1 F1A F2 -174.0(4) . . . . ?
F4 P1 F2A F2 172.2(5) . . . . ?
F4 P1 F2A F3 24.2(9) . . . . ?
F4 P1 F3A F3 147.1(17) . . . . ?
F4 P1 F4A F1 -177.3(12) . . . . ?
F1A P1 F1 F4A -178.6(11) . . . . ?
F1A P1 F2 F2A 158.6(9) . . . . ?
F1A P1 F3 F2A 23.6(8) . . . . ?
F1A P1 F3 F3A 164.2(14) . . . . ?
F1A P1 F4 F3A -164.8(11) . . . . ?
F1A P1 F4 F4A -2.5(9) . . . . ?
F1A P1 F2A F2 -15.4(7) . . . . ?
F1A P1 F2A F3 -163.4(5) . . . . ?
F1A P1 F3A F3 -99(5) . . . . ?
F1A P1 F3A F4 114(5) . . . . ?
F1A P1 F4A F1 1.0(8) . . . . ?
F1A P1 F4A F4 178.3(6) . . . . ?
F1A F1 F4A P1 -2.3(18) . . . . ?
F1A F1 F4A F4 -6(3) . . . . ?
F1A F2 F2A P1 29.9(12) . . . . ?
F1A F2 F2A F3 66.2(17) . . . . ?
F2A P1 F1 F1A 11.6(9) . . . . ?
F2A P1 F1 F4A -166.9(9) . . . . ?
F2A P1 F2 F1A -158.6(9) . . . . ?
F2A P1 F3 F3A 140.6(15) . . . . ?
F2A P1 F4 F3A 3.9(13) . . . . ?
F2A P1 F4 F4A 166.2(8) . . . . ?
F2A P1 F1A F1 -171.3(7) . . . . ?
F2A P1 F1A F2 13.7(6) . . . . ?
F2A P1 F3A F3 -30.2(11) . . . . ?
F2A P1 F3A F4 -177.3(9) . . . . ?
F2A P1 F4A F1 56(5) . . . . ?
F2A P1 F4A F4 -127(4) . . . . ?
F2A F2 F1A P1 -29.7(12) . . . . ?
F2A F2 F1A F1 -34.8(17) . . . . ?
F2A F3 F3A P1 37.2(12) . . . . ?
F2A F3 F3A F4 80(2) . . . . ?
F3A P1 F1 F1A 164.6(13) . . . . ?
F3A P1 F1 F4A -13.9(16) . . . . ?
F3A P1 F2 F1A -165.1(11) . . . . ?
F3A P1 F2 F2A -6.5(13) . . . . ?
F3A P1 F3 F2A -140.6(15) . . . . ?
F3A P1 F4 F4A 162.3(13) . . . . ?
F3A P1 F1A F1 -102(5) . . . . ?
F3A P1 F1A F2 83(5) . . . . ?
F3A P1 F2A F2 175.1(9) . . . . ?
F3A P1 F2A F3 27.1(9) . . . . ?
F3A P1 F4A F1 170.0(11) . . . . ?
F3A P1 F4A F4 -12.8(10) . . . . ?
F3A F3 F2A P1 -37.1(13) . . . . ?
F3A F3 F2A F2 -74.5(18) . . . . ?
F3A F4 F4A P1 18.9(13) . . . . ?
F3A F4 F4A F1 23(3) . . . . ?
F4A P1 F1 F1A 178.6(11) . . . . ?
F4A P1 F2 F1A 5.8(8) . . . . ?
F4A P1 F2 F2A 164.4(9) . . . . ?
F4A P1 F3 F2A -169.5(8) . . . . ?
F4A P1 F3 F3A -28.8(15) . . . . ?
F4A P1 F4 F3A -162.3(13) . . . . ?
F4A P1 F1A F1 -0.9(7) . . . . ?
F4A P1 F1A F2 -175.9(6) . . . . ?
F4A P1 F2A F2 -70(5) . . . . ?
F4A P1 F2A F3 142(4) . . . . ?
F4A P1 F3A F3 160.5(10) . . . . ?
F4A P1 F3A F4 13.4(9) . . . . ?
F4A F1 F1A P1 2.3(18) . . . . ?
F4A F1 F1A F2 7(2) . . . . ?
F4A F4 F3A P1 -19.0(13) . . . . ?
F4A F4 F3A F3 -63(3) . . . . ?
F5 P1 F1 F1A -89.5(5) . . . . ?
F5 P1 F1 F4A 91.9(9) . . . . ?
F5 P1 F2 F1A 93.7(5) . . . . ?
F5 P1 F2 F2A -107.7(7) . . . . ?
F5 P1 F3 F2A 106.1(6) . . . . ?
F5 P1 F3 F3A -113.3(13) . . . . ?
F5 P1 F4 F3A 105.7(11) . . . . ?
F5 P1 F4 F4A -92.1(6) . . . . ?
F5 P1 F1A F1 90.5(5) . . . . ?
F5 P1 F1A F2 -84.4(4) . . . . ?
F5 P1 F2A F2 73.7(7) . . . . ?
F5 P1 F2A F3 -74.3(5) . . . . ?
F5 P1 F3A F3 68.2(11) . . . . ?
F5 P1 F3A F4 -78.9(8) . . . . ?
F5 P1 F4A F1 -88.7(8) . . . . ?
F5 P1 F4A F4 88.5(5) . . . . ?
F6 P1 F1 F1A 88.1(5) . . . . ?
F6 P1 F1 F4A -90.5(9) . . . . ?
F6 P1 F2 F1A -87.0(5) . . . . ?
F6 P1 F2 F2A 71.6(8) . . . . ?
F6 P1 F3 F2A -71.5(6) . . . . ?
F6 P1 F3 F3A 69.1(13) . . . . ?
F6 P1 F4 F3A -73.5(11) . . . . ?
F6 P1 F4 F4A 88.8(6) . . . . ?
F6 P1 F1A F1 -91.7(5) . . . . ?
F6 P1 F1A F2 93.3(4) . . . . ?
F6 P1 F2A F2 -105.3(7) . . . . ?
F6 P1 F2A F3 106.7(5) . . . . ?
F6 P1 F3A F3 -109.5(11) . . . . ?
F6 P1 F3A F4 103.4(8) . . . . ?
F6 P1 F4A F1 90.0(8) . . . . ?
F6 P1 F4A F4 -92.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
