# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_dan8050
_database_code_depnum_ccdc_archive 'CCDC 1588519'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.50 H67 Cu F6 N3 O3 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1262.71

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2137(5)
_cell_length_b                   19.5244(9)
_cell_length_c                   28.7399(13)
_cell_angle_alpha                98.2350(10)
_cell_angle_beta                 99.2170(10)
_cell_angle_gamma                93.8360(10)
_cell_volume                     6121.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9019
_cell_measurement_theta_min      2.2191
_cell_measurement_theta_max      27.5612
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628

_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            120445
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;
One PF6 anion is disordered over two positions. Several restraints (SADI,
SAME, ISOR and SIMU) were used in order to improve refinement stability.
;

_reflns_number_total             24972
_reflns_number_gt                20810
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0986
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.473
_refine_ls_number_reflns         24972
_refine_ls_number_parameters     1610
_refine_ls_number_restraints     226
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+8.8214P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1A 0.69314(2) 0.31048(2) 0.85147(2) 0.00954(6) Uani d . . . 1.0 . .
N N1A 0.66125(15) 0.22705(9) 0.79532(6) 0.0114(4) Uani d . . . 1.0 . .
N N2A 0.54077(15) 0.22077(9) 0.77283(6) 0.0102(3) Uani d . . . 1.0 . .
N N3A 0.52378(15) 0.32698(9) 0.81472(6) 0.0099(3) Uani d . . . 1.0 . .
O O1A 0.39011(15) -0.09714(8) 0.68067(6) 0.0215(4) Uani d . . . 1.0 . .
O O2A 0.58601(14) -0.09342(8) 0.71478(6) 0.0197(3) Uani d . . . 1.0 . .
O O3A 0.94336(13) 0.26304(7) 0.87651(5) 0.0117(3) Uani d . . . 1.0 . .
P P1A 0.84902(5) 0.39170(3) 0.85929(2) 0.00960(11) Uani d . . . 1.0 . .
P P2A 0.70726(5) 0.24642(3) 0.91284(2) 0.01082(11) Uani d . . . 1.0 . .
P P3A 0.63972(6) 0.21121(4) 0.63252(2) 0.02642(15) Uani d U . D 1.0 . .
F F1A 0.5415(8) 0.2082(5) 0.5853(3) 0.023(2) Uani d U P D 0.308(15) A 1
F F2A 0.5477(11) 0.2524(8) 0.6598(3) 0.064(4) Uani d U P D 0.308(15) A 1
F F3A 0.7054(13) 0.2700(6) 0.6216(4) 0.060(4) Uani d U P D 0.308(15) A 1
F F4A 0.7079(11) 0.1590(7) 0.6044(4) 0.048(3) Uani d U P D 0.308(15) A 1
F F5A 0.5675(11) 0.1416(6) 0.6414(4) 0.056(3) Uani d U P D 0.308(15) A 1
F F6A 0.7267(9) 0.2053(7) 0.6760(4) 0.052(4) Uani d U P D 0.308(15) A 1
F F1C 0.5577(7) 0.2134(4) 0.5822(2) 0.086(2) Uani d U P D 0.692(15) A 2
F F2C 0.5910(6) 0.2835(3) 0.6547(2) 0.0846(17) Uani d U P D 0.692(15) A 2
F F3C 0.7459(6) 0.2613(3) 0.6168(2) 0.0611(15) Uani d U P D 0.692(15) A 2
F F4C 0.6960(6) 0.1458(3) 0.6089(3) 0.072(2) Uani d U P D 0.692(15) A 2
F F5C 0.5373(5) 0.1673(4) 0.6487(2) 0.0691(18) Uani d U P D 0.692(15) A 2
F F6C 0.7241(5) 0.2150(4) 0.6840(2) 0.066(2) Uani d U P D 0.692(15) A 2
C C1A 0.70226(19) 0.16629(11) 0.78552(7) 0.0123(4) Uani d . . . 1.0 . .
H H1A 0.7832 0.1565 0.796 0.015 Uiso calc U . R 1.0 . .
C C2A 0.61081(19) 0.11685(11) 0.75736(7) 0.0119(4) Uani d . . . 1.0 . .
C C3A 0.60747(19) 0.04587(11) 0.74110(7) 0.0133(4) Uani d . . . 1.0 . .
H H3A 0.6774 0.0214 0.7471 0.016 Uiso calc U . R 1.0 . .
C C4A 0.4990(2) 0.01227(11) 0.71592(7) 0.0133(4) Uani d . . . 1.0 . .
C C5A 0.39687(19) 0.04976(11) 0.70589(7) 0.0142(4) Uani d . . . 1.0 . .
H H5A 0.3245 0.0258 0.6872 0.017 Uiso calc U . R 1.0 . .
C C6A 0.39815(19) 0.11961(11) 0.72207(7) 0.0134(4) Uani d . . . 1.0 . .
H H6A 0.3285 0.1441 0.7154 0.016 Uiso calc U . R 1.0 . .
C C7A 0.50726(19) 0.15300(10) 0.74896(7) 0.0109(4) Uani d . . . 1.0 . .
C C8A 0.47418(18) 0.27795(10) 0.78127(7) 0.0107(4) Uani d . . . 1.0 . .
C C9A 0.35257(19) 0.27508(11) 0.75042(8) 0.0165(5) Uani d . . . 1.0 . .
H H911 0.2977 0.2388 0.7581 0.025 Uiso calc U . R 1.0 . .
H H912 0.3611 0.2645 0.7168 0.025 Uiso calc U . R 1.0 . .
H H913 0.3193 0.3201 0.7561 0.025 Uiso calc U . R 1.0 . .
C C11A 0.46683(18) 0.39068(10) 0.82242(7) 0.0112(4) Uani d . . . 1.0 . .
C C12A 0.47297(18) 0.43960(11) 0.79110(8) 0.0128(4) Uani d . . . 1.0 . .
C C13A 0.4222(2) 0.50238(11) 0.80159(8) 0.0172(5) Uani d . . . 1.0 . .
H H13A 0.424 0.5358 0.7807 0.021 Uiso calc U . R 1.0 . .
C C14A 0.3694(2) 0.51667(11) 0.84181(9) 0.0188(5) Uani d . . . 1.0 . .
H H14A 0.3352 0.5595 0.8483 0.023 Uiso calc U . R 1.0 . .
C C15A 0.3664(2) 0.46826(12) 0.87262(8) 0.0183(5) Uani d . . . 1.0 . .
H H15A 0.3305 0.4786 0.9003 0.022 Uiso calc U . R 1.0 . .
C C16A 0.41498(19) 0.40466(11) 0.86388(8) 0.0138(4) Uani d . . . 1.0 . .
C C17A 0.53489(19) 0.42803(11) 0.74754(8) 0.0140(4) Uani d . . . 1.0 . .
H H17A 0.5685 0.3818 0.7463 0.017 Uiso calc U . R 1.0 . .
C C18A 0.4455(2) 0.42737(13) 0.70114(8) 0.0215(5) Uani d . . . 1.0 . .
H H18A 0.3761 0.3934 0.6996 0.032 Uiso calc U . R 1.0 . .
H H18B 0.4862 0.4147 0.6738 0.032 Uiso calc U . R 1.0 . .
H H18C 0.4171 0.4736 0.7003 0.032 Uiso calc U . R 1.0 . .
C C19A 0.6406(2) 0.48380(12) 0.75101(8) 0.0175(5) Uani d . . . 1.0 . .
H H19A 0.6088 0.529 0.7489 0.026 Uiso calc U . R 1.0 . .
H H19B 0.6853 0.4718 0.7248 0.026 Uiso calc U . R 1.0 . .
H H19C 0.6952 0.4862 0.7816 0.026 Uiso calc U . R 1.0 . .
C C20A 0.4103(2) 0.35133(12) 0.89724(8) 0.0170(5) Uani d . . . 1.0 . .
H H20A 0.4831 0.3247 0.8958 0.02 Uiso calc U . R 1.0 . .
C C21A 0.4155(2) 0.38356(14) 0.94928(9) 0.0277(6) Uani d . . . 1.0 . .
H H21A 0.484 0.4194 0.9588 0.042 Uiso calc U . R 1.0 . .
H H21B 0.4261 0.3474 0.9696 0.042 Uiso calc U . R 1.0 . .
H H21C 0.3398 0.4045 0.9528 0.042 Uiso calc U . R 1.0 . .
C C22A 0.2976(2) 0.29917(13) 0.88025(9) 0.0247(5) Uani d . . . 1.0 . .
H H22A 0.2243 0.3237 0.8808 0.037 Uiso calc U . R 1.0 . .
H H22B 0.298 0.2641 0.9015 0.037 Uiso calc U . R 1.0 . .
H H22C 0.2986 0.2764 0.8476 0.037 Uiso calc U . R 1.0 . .
C C31A 0.4838(2) -0.06449(11) 0.70116(8) 0.0159(5) Uani d . . . 1.0 . .
C C32A 0.5764(2) -0.16843(11) 0.70860(9) 0.0248(5) Uani d . . . 1.0 . .
H H32A 0.5163 -0.1848 0.7267 0.037 Uiso calc U . R 1.0 . .
H H32B 0.6554 -0.1841 0.7202 0.037 Uiso calc U . R 1.0 . .
H H32C 0.551 -0.1872 0.6747 0.037 Uiso calc U . R 1.0 . .
C C41A 0.96673(18) 0.38174(11) 0.90906(7) 0.0109(4) Uani d . . . 1.0 . .
C C42A 0.99364(18) 0.31417(11) 0.91453(7) 0.0107(4) Uani d . . . 1.0 . .
C C43A 1.06799(19) 0.29947(12) 0.95451(8) 0.0151(4) Uani d . . . 1.0 . .
H H43A 1.0831 0.2529 0.9577 0.018 Uiso calc U . R 1.0 . .
C C44A 1.1197(2) 0.35396(12) 0.98972(8) 0.0177(5) Uani d . . . 1.0 . .
H H44A 1.1705 0.3448 1.0175 0.021 Uiso calc U . R 1.0 . .
C C45A 1.0981(2) 0.42188(12) 0.98485(8) 0.0179(5) Uani d . . . 1.0 . .
H H45A 1.1354 0.459 1.0089 0.022 Uiso calc U . R 1.0 . .
C C46A 1.02182(19) 0.43566(11) 0.94472(8) 0.0149(4) Uani d . . . 1.0 . .
H H46A 1.0072 0.4823 0.9416 0.018 Uiso calc U . R 1.0 . .
C C51A 0.8094(2) 0.17852(11) 0.90153(7) 0.0132(4) Uani d . . . 1.0 . .
C C52A 0.91709(19) 0.19536(11) 0.88523(7) 0.0123(4) Uani d . . . 1.0 . .
C C53A 0.9933(2) 0.14566(12) 0.87215(8) 0.0161(5) Uani d . . . 1.0 . .
H H53A 1.0668 0.1588 0.8619 0.019 Uiso calc U . R 1.0 . .
C C54A 0.9607(2) 0.07629(12) 0.87418(8) 0.0201(5) Uani d . . . 1.0 . .
H H54A 1.0111 0.0416 0.8646 0.024 Uiso calc U . R 1.0 . .
C C55A 0.8551(2) 0.05795(12) 0.89022(8) 0.0212(5) Uani d . . . 1.0 . .
H H55A 0.833 0.0106 0.8917 0.025 Uiso calc U . R 1.0 . .
C C56A 0.7809(2) 0.10865(11) 0.90422(8) 0.0179(5) Uani d . . . 1.0 . .
H H56A 0.7094 0.0955 0.9158 0.021 Uiso calc U . R 1.0 . .
C C61A 0.81652(19) 0.48236(11) 0.87214(7) 0.0118(4) Uani d . . . 1.0 . .
C C62A 0.8874(2) 0.53780(11) 0.86148(8) 0.0147(4) Uani d . . . 1.0 . .
H H62A 0.9596 0.5295 0.8491 0.018 Uiso calc U . R 1.0 . .
C C63A 0.8527(2) 0.60508(12) 0.86888(8) 0.0188(5) Uani d . . . 1.0 . .
H H63A 0.9012 0.6425 0.8615 0.023 Uiso calc U . R 1.0 . .
C C64A 0.7478(2) 0.61766(12) 0.88700(8) 0.0196(5) Uani d . . . 1.0 . .
H H64A 0.7239 0.6636 0.8916 0.024 Uiso calc U . R 1.0 . .
C C65A 0.6775(2) 0.56336(12) 0.89844(8) 0.0185(5) Uani d . . . 1.0 . .
H H65A 0.6063 0.5722 0.9114 0.022 Uiso calc U . R 1.0 . .
C C66A 0.71165(19) 0.49591(11) 0.89084(7) 0.0148(4) Uani d . . . 1.0 . .
H H66A 0.663 0.4588 0.8985 0.018 Uiso calc U . R 1.0 . .
C C71A 0.92816(19) 0.38949(10) 0.80825(7) 0.0111(4) Uani d . . . 1.0 . .
C C72A 1.05249(19) 0.40777(11) 0.81303(8) 0.0135(4) Uani d . . . 1.0 . .
H H72A 1.0998 0.4218 0.8439 0.016 Uiso calc U . R 1.0 . .
C C73A 1.1074(2) 0.40545(11) 0.77277(8) 0.0168(5) Uani d . . . 1.0 . .
H H73A 1.1922 0.4174 0.7762 0.02 Uiso calc U . R 1.0 . .
C C74A 1.0383(2) 0.38574(11) 0.72774(8) 0.0182(5) Uani d . . . 1.0 . .
H H74A 1.0758 0.3847 0.7003 0.022 Uiso calc U . R 1.0 . .
C C75A 0.9151(2) 0.36753(11) 0.72257(8) 0.0175(5) Uani d . . . 1.0 . .
H H75A 0.8681 0.3541 0.6916 0.021 Uiso calc U . R 1.0 . .
C C76A 0.8599(2) 0.36881(10) 0.76270(7) 0.0133(4) Uani d . . . 1.0 . .
H H76A 0.7754 0.3556 0.7591 0.016 Uiso calc U . R 1.0 . .
C C81A 0.56787(19) 0.19709(11) 0.91961(8) 0.0140(4) Uani d . . . 1.0 . .
C C82A 0.4982(2) 0.15656(12) 0.87949(8) 0.0213(5) Uani d . . . 1.0 . .
H H82A 0.5245 0.1544 0.8495 0.026 Uiso calc U . R 1.0 . .
C C83A 0.3909(2) 0.11935(13) 0.88260(9) 0.0267(6) Uani d . . . 1.0 . .
H H83A 0.3449 0.0913 0.855 0.032 Uiso calc U . R 1.0 . .
C C84A 0.3508(2) 0.12299(13) 0.92595(9) 0.0267(6) Uani d . . . 1.0 . .
H H84A 0.2776 0.0972 0.9282 0.032 Uiso calc U . R 1.0 . .
C C85A 0.4173(2) 0.16414(13) 0.96573(9) 0.0253(5) Uani d . . . 1.0 . .
H H85A 0.3891 0.1672 0.9954 0.03 Uiso calc U . R 1.0 . .
C C86A 0.5254(2) 0.20126(12) 0.96292(8) 0.0198(5) Uani d . . . 1.0 . .
H H86A 0.5706 0.2296 0.9906 0.024 Uiso calc U . R 1.0 . .
C C91A 0.76604(19) 0.28956(11) 0.97360(7) 0.0138(4) Uani d . . . 1.0 . .
C C92A 0.8222(2) 0.25452(13) 1.00915(8) 0.0194(5) Uani d . . . 1.0 . .
H H92A 0.836 0.2071 1.0015 0.023 Uiso calc U . R 1.0 . .
C C93A 0.8576(2) 0.28902(14) 1.05554(8) 0.0257(6) Uani d . . . 1.0 . .
H H93A 0.8965 0.2653 1.0795 0.031 Uiso calc U . R 1.0 . .
C C94A 0.8363(2) 0.35800(14) 1.06686(8) 0.0271(6) Uani d . . . 1.0 . .
H H94A 0.8595 0.3813 1.0987 0.033 Uiso calc U . R 1.0 . .
C C95A 0.7812(2) 0.39317(13) 1.03184(8) 0.0241(5) Uani d . . . 1.0 . .
H H95A 0.7669 0.4405 1.0397 0.029 Uiso calc U . R 1.0 . .
C C96A 0.7469(2) 0.35902(12) 0.98526(8) 0.0177(5) Uani d . . . 1.0 . .
H H96A 0.7101 0.3833 0.9612 0.021 Uiso calc U . R 1.0 . .
Cu Cu1B 0.87054(2) 0.72896(2) 0.62618(2) 0.01039(6) Uani d . . . 1.0 . .
N N1B 0.90674(15) 0.82024(9) 0.67467(6) 0.0116(4) Uani d . . . 1.0 . .
N N2B 1.02700(15) 0.82828(9) 0.69740(6) 0.0104(3) Uani d . . . 1.0 . .
N N3B 1.04036(15) 0.71603(9) 0.66523(6) 0.0096(3) Uani d . . . 1.0 . .
O O1B 1.17347(14) 1.14859(8) 0.78185(6) 0.0201(3) Uani d . . . 1.0 . .
O O2B 0.97520(14) 1.14363(7) 0.75072(6) 0.0172(3) Uani d . . . 1.0 . .
O O3B 0.62519(13) 0.77812(7) 0.59539(5) 0.0138(3) Uani d . . . 1.0 . .
P P1B 0.71229(5) 0.65079(3) 0.62343(2) 0.01092(11) Uani d . . . 1.0 . .
P P2B 0.85967(5) 0.77607(3) 0.55674(2) 0.01378(12) Uani d . . . 1.0 . .
P P3B 0.94737(6) 0.83523(3) 0.83291(2) 0.01951(13) Uani d . . . 1.0 . .
F F1B 1.04080(15) 0.83357(10) 0.88046(6) 0.0466(4) Uani d . . . 1.0 . .
F F2B 0.8911(2) 0.76047(10) 0.83699(9) 0.0771(8) Uani d . . . 1.0 . .
F F3B 1.0443(2) 0.80347(11) 0.80281(7) 0.0645(6) Uani d . . . 1.0 . .
F F4B 1.00468(18) 0.91034(9) 0.82846(7) 0.0501(5) Uani d . . . 1.0 . .
F F5B 0.85536(19) 0.86995(13) 0.86298(7) 0.0676(6) Uani d . . . 1.0 . .
F F6B 0.85576(18) 0.83538(11) 0.78483(7) 0.0594(6) Uani d . . . 1.0 . .
C C1B 0.86488(19) 0.88147(11) 0.68114(7) 0.0132(4) Uani d . . . 1.0 . .
H H1B 0.7843 0.8905 0.6694 0.016 Uiso calc U . R 1.0 . .
C C2B 0.95574(19) 0.93240(11) 0.70795(7) 0.0126(4) Uani d . . . 1.0 . .
C C3B 0.9581(2) 1.00410(11) 0.72255(7) 0.0138(4) Uani d . . . 1.0 . .
H H3B 0.8884 1.0282 0.7151 0.017 Uiso calc U . R 1.0 . .
C C4B 1.0651(2) 1.03856(11) 0.74808(7) 0.0135(4) Uani d . . . 1.0 . .
C C5B 1.16756(19) 1.00210(11) 0.75943(8) 0.0142(4) Uani d . . . 1.0 . .
H H5B 1.2395 1.027 0.7777 0.017 Uiso calc U . R 1.0 . .
C C6B 1.16719(19) 0.93186(11) 0.74501(8) 0.0138(4) Uani d . . . 1.0 . .
H H6B 1.2371 0.9081 0.7527 0.017 Uiso calc U . R 1.0 . .
C C7B 1.05944(19) 0.89702(10) 0.71855(7) 0.0117(4) Uani d . . . 1.0 . .
C C8B 1.09263(18) 0.76969(10) 0.69412(7) 0.0097(4) Uani d . . . 1.0 . .
C C9B 1.21644(19) 0.77695(11) 0.72381(8) 0.0147(4) Uani d . . . 1.0 . .
H H901 1.2505 0.7319 0.7209 0.022 Uiso calc U . R 1.0 . .
H H902 1.211 0.7927 0.7573 0.022 Uiso calc U . R 1.0 . .
H H903 1.269 0.811 0.7127 0.022 Uiso calc U . R 1.0 . .
C C11B 1.09645(18) 0.65156(10) 0.66367(7) 0.0115(4) Uani d . . . 1.0 . .
C C12B 1.14686(19) 0.62786(11) 0.62315(8) 0.0140(4) Uani d . . . 1.0 . .
C C13B 1.19286(19) 0.56314(12) 0.62047(8) 0.0180(5) Uani d . . . 1.0 . .
H H13B 1.2281 0.5463 0.5936 0.022 Uiso calc U . R 1.0 . .
C C14B 1.1883(2) 0.52275(11) 0.65614(9) 0.0201(5) Uani d . . . 1.0 . .
H H14B 1.2196 0.4786 0.6535 0.024 Uiso calc U . R 1.0 . .
C C15B 1.1384(2) 0.54675(11) 0.69553(8) 0.0179(5) Uani d . . . 1.0 . .
H H15B 1.1361 0.5189 0.72 0.022 Uiso calc U . R 1.0 . .
C C16B 1.09108(19) 0.61125(11) 0.70018(8) 0.0133(4) Uani d . . . 1.0 . .
C C17B 1.1520(2) 0.67176(12) 0.58400(8) 0.0186(5) Uani d . . . 1.0 . .
H H17B 1.0805 0.6998 0.5827 0.022 Uiso calc U . R 1.0 . .
C C18B 1.1442(3) 0.62823(15) 0.53454(9) 0.0301(6) Uani d . . . 1.0 . .
H H18D 1.2202 0.6067 0.5328 0.045 Uiso calc U . R 1.0 . .
H H18E 1.131 0.6583 0.51 0.045 Uiso calc U . R 1.0 . .
H H18F 1.0766 0.5919 0.5292 0.045 Uiso calc U . R 1.0 . .
C C19B 1.2662(2) 0.72247(13) 0.59558(9) 0.0240(5) Uani d . . . 1.0 . .
H H19D 1.2663 0.7529 0.6258 0.036 Uiso calc U . R 1.0 . .
H H19E 1.2675 0.7506 0.57 0.036 Uiso calc U . R 1.0 . .
H H19F 1.3381 0.6964 0.5983 0.036 Uiso calc U . R 1.0 . .
C C20B 1.03139(19) 0.63261(11) 0.74347(8) 0.0150(4) Uani d . . . 1.0 . .
H H20B 0.9994 0.6787 0.7407 0.018 Uiso calc U . R 1.0 . .
C C21B 0.9241(2) 0.57983(12) 0.74399(8) 0.0201(5) Uani d . . . 1.0 . .
H H21D 0.8694 0.5734 0.7132 0.03 Uiso calc U . R 1.0 . .
H H21E 0.8801 0.597 0.7695 0.03 Uiso calc U . R 1.0 . .
H H21F 0.9543 0.5353 0.7497 0.03 Uiso calc U . R 1.0 . .
C C22B 1.1224(2) 0.64013(13) 0.79036(8) 0.0248(5) Uani d . . . 1.0 . .
H H22D 1.151 0.5948 0.7947 0.037 Uiso calc U . R 1.0 . .
H H22E 1.0827 0.6576 0.8171 0.037 Uiso calc U . R 1.0 . .
H H22F 1.1916 0.6729 0.7891 0.037 Uiso calc U . R 1.0 . .
C C31B 1.0790(2) 1.11531(11) 0.76240(8) 0.0149(4) Uani d . . . 1.0 . .
C C32B 0.9836(2) 1.21873(11) 0.75867(9) 0.0224(5) Uani d . . . 1.0 . .
H H32D 1.004 1.2359 0.793 0.034 Uiso calc U . R 1.0 . .
H H32E 0.9056 1.2345 0.7458 0.034 Uiso calc U . R 1.0 . .
H H32F 1.0469 1.2368 0.7426 0.034 Uiso calc U . R 1.0 . .
C C41B 0.59241(19) 0.65609(11) 0.57304(7) 0.0127(4) Uani d . . . 1.0 . .
C C42B 0.56690(19) 0.72183(11) 0.56246(7) 0.0134(4) Uani d . . . 1.0 . .
C C43B 0.4863(2) 0.73058(12) 0.52228(8) 0.0178(5) Uani d . . . 1.0 . .
H H43B 0.4717 0.7759 0.5156 0.021 Uiso calc U . R 1.0 . .
C C44B 0.4273(2) 0.67250(13) 0.49202(8) 0.0209(5) Uani d . . . 1.0 . .
H H44B 0.3724 0.6778 0.4642 0.025 Uiso calc U . R 1.0 . .
C C45B 0.4481(2) 0.60651(13) 0.50203(8) 0.0215(5) Uani d . . . 1.0 . .
H H45B 0.406 0.5668 0.4815 0.026 Uiso calc U . R 1.0 . .
C C46B 0.5307(2) 0.59844(12) 0.54205(8) 0.0182(5) Uani d . . . 1.0 . .
H H46B 0.5453 0.553 0.5484 0.022 Uiso calc U . R 1.0 . .
C C51B 0.7605(2) 0.84712(11) 0.55921(8) 0.0163(5) Uani d . . . 1.0 . .
C C52B 0.6546(2) 0.83992(11) 0.57875(8) 0.0154(4) Uani d . . . 1.0 . .
C C53B 0.5832(2) 0.89415(12) 0.58633(8) 0.0214(5) Uani d . . . 1.0 . .
H H53B 0.5112 0.8875 0.5993 0.026 Uiso calc U . R 1.0 . .
C C54B 0.6181(2) 0.95856(13) 0.57481(10) 0.0284(6) Uani d . . . 1.0 . .
H H54B 0.5708 0.9965 0.5805 0.034 Uiso calc U . R 1.0 . .
C C55B 0.7220(2) 0.96726(13) 0.55509(10) 0.0299(6) Uani d . . . 1.0 . .
H H55B 0.7453 1.0111 0.547 0.036 Uiso calc U . R 1.0 . .
C C56B 0.7919(2) 0.91221(13) 0.54718(9) 0.0244(5) Uani d . . . 1.0 . .
H H56B 0.8625 0.9187 0.5333 0.029 Uiso calc U . R 1.0 . .
C C61B 0.63324(19) 0.65771(10) 0.67470(7) 0.0121(4) Uani d . . . 1.0 . .
C C62B 0.6992(2) 0.68415(11) 0.71962(8) 0.0140(4) Uani d . . . 1.0 . .
H H62B 0.783 0.699 0.7229 0.017 Uiso calc U . R 1.0 . .
C C63B 0.6439(2) 0.68908(11) 0.75985(8) 0.0173(5) Uani d . . . 1.0 . .
H H63B 0.6901 0.7063 0.7905 0.021 Uiso calc U . R 1.0 . .
C C64B 0.5210(2) 0.66878(11) 0.75508(8) 0.0177(5) Uani d . . . 1.0 . .
H H64B 0.4828 0.6727 0.7824 0.021 Uiso calc U . R 1.0 . .
C C65B 0.4537(2) 0.64263(11) 0.71034(8) 0.0166(5) Uani d . . . 1.0 . .
H H65B 0.3696 0.6287 0.7071 0.02 Uiso calc U . R 1.0 . .
C C66B 0.50967(19) 0.63684(11) 0.67034(8) 0.0145(4) Uani d . . . 1.0 . .
H H66B 0.4637 0.6186 0.6398 0.017 Uiso calc U . R 1.0 . .
C C71B 0.74485(19) 0.55951(11) 0.61492(7) 0.0129(4) Uani d . . . 1.0 . .
C C72B 0.6720(2) 0.50548(11) 0.62619(7) 0.0152(4) Uani d . . . 1.0 . .
H H72B 0.5999 0.5151 0.6383 0.018 Uiso calc U . R 1.0 . .
C C73B 0.7044(2) 0.43770(11) 0.61979(8) 0.0176(5) Uani d . . . 1.0 . .
H H73B 0.6548 0.4014 0.6279 0.021 Uiso calc U . R 1.0 . .
C C74B 0.8089(2) 0.42285(12) 0.60163(8) 0.0194(5) Uani d . . . 1.0 . .
H H74B 0.8302 0.3764 0.5969 0.023 Uiso calc U . R 1.0 . .
C C75B 0.8818(2) 0.47598(12) 0.59044(8) 0.0201(5) Uani d . . . 1.0 . .
H H75B 0.9535 0.466 0.5781 0.024 Uiso calc U . R 1.0 . .
C C76B 0.8504(2) 0.54393(12) 0.59723(8) 0.0167(5) Uani d . . . 1.0 . .
H H76B 0.9013 0.5802 0.5897 0.02 Uiso calc U . R 1.0 . .
C C81B 0.9987(2) 0.81643(12) 0.54263(8) 0.0196(5) Uani d . . . 1.0 . .
C C82B 1.0789(2) 0.85739(13) 0.57975(9) 0.0234(5) Uani d . . . 1.0 . .
H H82B 1.0584 0.8651 0.6108 0.028 Uiso calc U . R 1.0 . .
C C83B 1.1885(2) 0.88706(14) 0.57184(10) 0.0304(6) Uani d . . . 1.0 . .
H H83B 1.2423 0.9154 0.5973 0.036 Uiso calc U . R 1.0 . .
C C84B 1.2193(2) 0.87507(15) 0.52658(10) 0.0324(6) Uani d . . . 1.0 . .
H H84B 1.2946 0.8948 0.5212 0.039 Uiso calc U . R 1.0 . .
C C85B 1.1408(2) 0.83457(15) 0.48949(10) 0.0334(6) Uani d . . . 1.0 . .
H H85B 1.1621 0.8266 0.4586 0.04 Uiso calc U . R 1.0 . .
C C86B 1.0304(2) 0.80534(14) 0.49721(9) 0.0267(6) Uani d . . . 1.0 . .
H H86B 0.9763 0.7777 0.4715 0.032 Uiso calc U . R 1.0 . .
C C91B 0.7953(2) 0.71577(13) 0.50260(8) 0.0191(5) Uani d . . . 1.0 . .
C C92B 0.8280(3) 0.64843(14) 0.50073(9) 0.0322(6) Uani d . . . 1.0 . .
H H92B 0.8838 0.6373 0.5265 0.039 Uiso calc U . R 1.0 . .
C C93B 0.7822(3) 0.59687(16) 0.46264(10) 0.0434(8) Uani d . . . 1.0 . .
H H93B 0.8084 0.5515 0.4618 0.052 Uiso calc U . R 1.0 . .
C C94B 0.6985(3) 0.61196(16) 0.42603(10) 0.0366(7) Uani d . . . 1.0 . .
H H94B 0.6641 0.5765 0.4003 0.044 Uiso calc U . R 1.0 . .
C C95B 0.6645(3) 0.67829(16) 0.42667(10) 0.0354(7) Uani d . . . 1.0 . .
H H95B 0.6078 0.6888 0.401 0.043 Uiso calc U . R 1.0 . .
C C96B 0.7129(2) 0.73058(15) 0.46500(9) 0.0293(6) Uani d . . . 1.0 . .
H H96B 0.689 0.7764 0.4651 0.035 Uiso calc U . R 1.0 . .
C C101 0.4526(3) 0.79725(18) 0.87006(10) 0.0433(8) Uani d . . . 1.0 . .
C C102 0.3520(3) 0.8350(2) 0.86901(11) 0.0511(9) Uani d . . . 1.0 . .
H H102 0.2833 0.8183 0.881 0.061 Uiso calc U . R 1.0 . .
C C103 0.3507(3) 0.8961(2) 0.85089(11) 0.0597(11) Uani d . . . 1.0 . .
H H103 0.2811 0.9213 0.8505 0.072 Uiso calc U . R 1.0 . .
C C104 0.4499(3) 0.9218(2) 0.83299(11) 0.0528(9) Uani d . . . 1.0 . .
H H104 0.4482 0.9642 0.8204 0.063 Uiso calc U . R 1.0 . .
C C105 0.5511(3) 0.8848(2) 0.83387(11) 0.0460(8) Uani d . . . 1.0 . .
H H105 0.6196 0.9017 0.8218 0.055 Uiso calc U . R 1.0 . .
C C106 0.5521(3) 0.82343(17) 0.85224(10) 0.0402(8) Uani d . . . 1.0 . .
H H106 0.6219 0.7984 0.8528 0.048 Uiso calc U . R 1.0 . .
C C107 0.4556(4) 0.7311(2) 0.89108(14) 0.0637(11) Uani d . . . 1.0 . .
H H10A 0.374 0.7164 0.8962 0.096 Uiso calc U . R 1.0 . .
H H10B 0.5115 0.739 0.9217 0.096 Uiso calc U . R 1.0 . .
H H10C 0.4833 0.6948 0.8691 0.096 Uiso calc U . R 1.0 . .
C C111 0.2072(3) 0.10539(16) 0.60162(10) 0.0380(7) Uani d . . . 1.0 . .
C C112 0.0891(3) 0.06810(19) 0.60192(13) 0.0549(9) Uani d . . . 1.0 . .
H H112 0.0747 0.0199 0.5897 0.066 Uiso calc U . R 1.0 . .
C C113 0.0017(3) 0.1018(3) 0.61933(13) 0.0630(11) Uani d . . . 1.0 . .
H H113 -0.0744 0.077 0.6188 0.076 Uiso calc U . R 1.0 . .
C C114 0.0191(4) 0.1715(3) 0.63803(12) 0.0644(12) Uani d . . . 1.0 . .
H H114 -0.0454 0.1943 0.6493 0.077 Uiso calc U . R 1.0 . .
C C115 0.1238(3) 0.20632(17) 0.64030(10) 0.0421(8) Uani d . . . 1.0 . .
H H115 0.1352 0.2538 0.6546 0.051 Uiso calc U . R 1.0 . .
C C116 0.2223(3) 0.17501(17) 0.62180(10) 0.0438(8) Uani d . . . 1.0 . .
H H116 0.2972 0.2018 0.6234 0.053 Uiso calc U . R 1.0 . .
C C117 0.3051(3) 0.07071(18) 0.58142(11) 0.0479(8) Uani d . . . 1.0 . .
H H11A 0.3555 0.1048 0.5694 0.072 Uiso calc U . R 1.0 . .
H H11B 0.2693 0.0336 0.5552 0.072 Uiso calc U . R 1.0 . .
H H11C 0.3552 0.0508 0.6063 0.072 Uiso calc U . R 1.0 . .
C C121 0.1736(3) 1.06241(14) 1.00931(9) 0.0301(6) Uani d . . . 1.0 . .
C C122 0.2828(3) 1.06488(18) 1.03938(10) 0.0431(8) Uani d . . . 1.0 . .
H H122 0.305 1.1024 1.065 0.052 Uiso calc U . R 1.0 . .
C C123 0.3606(3) 1.0141(2) 1.03311(13) 0.0569(11) Uani d . . . 1.0 . .
H H123 0.4364 1.0172 1.0539 0.068 Uiso calc U . R 1.0 . .
C C124 0.3285(3) 0.9581(2) 0.99635(14) 0.0526(10) Uani d . . . 1.0 . .
H H124 0.3824 0.9232 0.9917 0.063 Uiso calc U . R 1.0 . .
C C125 0.2175(3) 0.95363(15) 0.96661(11) 0.0365(7) Uani d . . . 1.0 . .
H H125 0.1938 0.9153 0.9417 0.044 Uiso calc U . R 1.0 . .
C C126 0.1412(2) 1.00573(14) 0.97347(9) 0.0288(6) Uani d . . . 1.0 . .
H H126 0.0648 1.0025 0.9531 0.035 Uiso calc U . R 1.0 . .
C C127 0.0920(3) 1.12082(16) 1.01434(12) 0.0500(9) Uani d . . . 1.0 . .
H H12A 0.0631 1.1231 1.0449 0.075 Uiso calc U . R 1.0 . .
H H12B 0.0226 1.1122 0.9881 0.075 Uiso calc U . R 1.0 . .
H H12C 0.1377 1.165 1.0132 0.075 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1A N3A . 2.0887(17) ?
Cu1A N1A . 2.0902(17) ?
Cu1A P1A . 2.2410(6) ?
Cu1A P2A . 2.2955(6) ?
N1A C1A . 1.310(3) ?
N1A N2A . 1.391(2) ?
N2A C7A . 1.398(3) ?
N2A C8A . 1.398(3) ?
N3A C8A . 1.282(3) ?
N3A C11A . 1.441(3) ?
O1A C31A . 1.209(3) ?
O2A C31A . 1.339(3) ?
O2A C32A . 1.444(3) ?
O3A C42A . 1.387(2) ?
O3A C52A . 1.401(2) ?
P1A C41A . 1.826(2) ?
P1A C61A . 1.829(2) ?
P1A C71A . 1.829(2) ?
P2A C91A . 1.824(2) ?
P2A C81A . 1.833(2) ?
P2A C51A . 1.837(2) ?
P3A F3A . 1.422(8) ?
P3A F6A . 1.481(8) ?
P3A F4A . 1.531(7) ?
P3A F5C . 1.557(4) ?
P3A F4C . 1.577(5) ?
P3A F2A . 1.587(7) ?
P3A F1C . 1.593(5) ?
P3A F1A . 1.597(7) ?
P3A F5A . 1.608(8) ?
P3A F6C . 1.613(5) ?
P3A F2C . 1.628(4) ?
P3A F3C . 1.650(5) ?
C1A C2A . 1.420(3) ?
C1A H1A . 0.95 ?
C2A C3A . 1.394(3) ?
C2A C7A . 1.405(3) ?
C3A C4A . 1.381(3) ?
C3A H3A . 0.95 ?
C4A C5A . 1.413(3) ?
C4A C31A . 1.488(3) ?
C5A C6A . 1.375(3) ?
C5A H5A . 0.95 ?
C6A C7A . 1.402(3) ?
C6A H6A . 0.95 ?
C8A C9A . 1.496(3) ?
C9A H911 . 0.98 ?
C9A H912 . 0.98 ?
C9A H913 . 0.98 ?
C11A C16A . 1.408(3) ?
C11A C12A . 1.408(3) ?
C12A C13A . 1.400(3) ?
C12A C17A . 1.523(3) ?
C13A C14A . 1.384(3) ?
C13A H13A . 0.95 ?
C14A C15A . 1.387(3) ?
C14A H14A . 0.95 ?
C15A C16A . 1.395(3) ?
C15A H15A . 0.95 ?
C16A C20A . 1.517(3) ?
C17A C18A . 1.532(3) ?
C17A C19A . 1.536(3) ?
C17A H17A . 1.0 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A C21A . 1.528(3) ?
C20A C22A . 1.536(3) ?
C20A H20A . 1.0 ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C32A H32A . 0.98 ?
C32A H32B . 0.98 ?
C32A H32C . 0.98 ?
C41A C46A . 1.393(3) ?
C41A C42A . 1.398(3) ?
C42A C43A . 1.385(3) ?
C43A C44A . 1.383(3) ?
C43A H43A . 0.95 ?
C44A C45A . 1.387(3) ?
C44A H44A . 0.95 ?
C45A C46A . 1.392(3) ?
C45A H45A . 0.95 ?
C46A H46A . 0.95 ?
C51A C56A . 1.396(3) ?
C51A C52A . 1.399(3) ?
C52A C53A . 1.387(3) ?
C53A C54A . 1.391(3) ?
C53A H53A . 0.95 ?
C54A C55A . 1.382(3) ?
C54A H54A . 0.95 ?
C55A C56A . 1.392(3) ?
C55A H55A . 0.95 ?
C56A H56A . 0.95 ?
C61A C66A . 1.395(3) ?
C61A C62A . 1.398(3) ?
C62A C63A . 1.392(3) ?
C62A H62A . 0.95 ?
C63A C64A . 1.383(3) ?
C63A H63A . 0.95 ?
C64A C65A . 1.387(3) ?
C64A H64A . 0.95 ?
C65A C66A . 1.393(3) ?
C65A H65A . 0.95 ?
C66A H66A . 0.95 ?
C71A C72A . 1.396(3) ?
C71A C76A . 1.396(3) ?
C72A C73A . 1.392(3) ?
C72A H72A . 0.95 ?
C73A C74A . 1.386(3) ?
C73A H73A . 0.95 ?
C74A C75A . 1.382(3) ?
C74A H74A . 0.95 ?
C75A C76A . 1.392(3) ?
C75A H75A . 0.95 ?
C76A H76A . 0.95 ?
C81A C82A . 1.391(3) ?
C81A C86A . 1.396(3) ?
C82A C83A . 1.385(3) ?
C82A H82A . 0.95 ?
C83A C84A . 1.385(4) ?
C83A H83A . 0.95 ?
C84A C85A . 1.376(4) ?
C84A H84A . 0.95 ?
C85A C86A . 1.390(3) ?
C85A H85A . 0.95 ?
C86A H86A . 0.95 ?
C91A C96A . 1.389(3) ?
C91A C92A . 1.400(3) ?
C92A C93A . 1.388(3) ?
C92A H92A . 0.95 ?
C93A C94A . 1.385(4) ?
C93A H93A . 0.95 ?
C94A C95A . 1.386(4) ?
C94A H94A . 0.95 ?
C95A C96A . 1.389(3) ?
C95A H95A . 0.95 ?
C96A H96A . 0.95 ?
Cu1B N1B . 2.0722(17) ?
Cu1B N3B . 2.1002(17) ?
Cu1B P1B . 2.2455(6) ?
Cu1B P2B . 2.3037(6) ?
N1B C1B . 1.313(3) ?
N1B N2B . 1.389(2) ?
N2B C7B . 1.390(3) ?
N2B C8B . 1.401(3) ?
N3B C8B . 1.282(3) ?
N3B C11B . 1.442(3) ?
O1B C31B . 1.213(3) ?
O2B C31B . 1.337(3) ?
O2B C32B . 1.446(3) ?
O3B C42B . 1.392(3) ?
O3B C52B . 1.399(3) ?
P1B C61B . 1.831(2) ?
P1B C41B . 1.831(2) ?
P1B C71B . 1.833(2) ?
P2B C91B . 1.825(2) ?
P2B C81B . 1.829(2) ?
P2B C51B . 1.836(2) ?
P3B F5B . 1.5756(18) ?
P3B F2B . 1.5785(18) ?
P3B F6B . 1.5848(18) ?
P3B F1B . 1.5890(17) ?
P3B F4B . 1.5918(17) ?
P3B F3B . 1.5977(19) ?
C1B C2B . 1.419(3) ?
C1B H1B . 0.95 ?
C2B C3B . 1.400(3) ?
C2B C7B . 1.406(3) ?
C3B C4B . 1.378(3) ?
C3B H3B . 0.95 ?
C4B C5B . 1.410(3) ?
C4B C31B . 1.487(3) ?
C5B C6B . 1.374(3) ?
C5B H5B . 0.95 ?
C6B C7B . 1.396(3) ?
C6B H6B . 0.95 ?
C8B C9B . 1.495(3) ?
C9B H901 . 0.98 ?
C9B H902 . 0.98 ?
C9B H903 . 0.98 ?
C11B C16B . 1.405(3) ?
C11B C12B . 1.408(3) ?
C12B C13B . 1.393(3) ?
C12B C17B . 1.514(3) ?
C13B C14B . 1.385(3) ?
C13B H13B . 0.95 ?
C14B C15B . 1.379(3) ?
C14B H14B . 0.95 ?
C15B C16B . 1.396(3) ?
C15B H15B . 0.95 ?
C16B C20B . 1.525(3) ?
C17B C19B . 1.527(3) ?
C17B C18B . 1.535(3) ?
C17B H17B . 1.0 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B C21B . 1.534(3) ?
C20B C22B . 1.537(3) ?
C20B H20B . 1.0 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C32B H32D . 0.98 ?
C32B H32E . 0.98 ?
C32B H32F . 0.98 ?
C41B C46B . 1.397(3) ?
C41B C42B . 1.398(3) ?
C42B C43B . 1.386(3) ?
C43B C44B . 1.383(3) ?
C43B H43B . 0.95 ?
C44B C45B . 1.386(3) ?
C44B H44B . 0.95 ?
C45B C46B . 1.391(3) ?
C45B H45B . 0.95 ?
C46B H46B . 0.95 ?
C51B C52B . 1.400(3) ?
C51B C56B . 1.401(3) ?
C52B C53B . 1.383(3) ?
C53B C54B . 1.392(3) ?
C53B H53B . 0.95 ?
C54B C55B . 1.385(4) ?
C54B H54B . 0.95 ?
C55B C56B . 1.386(4) ?
C55B H55B . 0.95 ?
C56B H56B . 0.95 ?
C61B C62B . 1.390(3) ?
C61B C66B . 1.399(3) ?
C62B C63B . 1.392(3) ?
C62B H62B . 0.95 ?
C63B C64B . 1.388(3) ?
C63B H63B . 0.95 ?
C64B C65B . 1.390(3) ?
C64B H64B . 0.95 ?
C65B C66B . 1.390(3) ?
C65B H65B . 0.95 ?
C66B H66B . 0.95 ?
C71B C76B . 1.396(3) ?
C71B C72B . 1.397(3) ?
C72B C73B . 1.390(3) ?
C72B H72B . 0.95 ?
C73B C74B . 1.388(3) ?
C73B H73B . 0.95 ?
C74B C75B . 1.383(3) ?
C74B H74B . 0.95 ?
C75B C76B . 1.390(3) ?
C75B H75B . 0.95 ?
C76B H76B . 0.95 ?
C81B C82B . 1.392(3) ?
C81B C86B . 1.398(3) ?
C82B C83B . 1.390(3) ?
C82B H82B . 0.95 ?
C83B C84B . 1.390(4) ?
C83B H83B . 0.95 ?
C84B C85B . 1.379(4) ?
C84B H84B . 0.95 ?
C85B C86B . 1.391(4) ?
C85B H85B . 0.95 ?
C86B H86B . 0.95 ?
C91B C96B . 1.382(3) ?
C91B C92B . 1.385(4) ?
C92B C93B . 1.382(4) ?
C92B H92B . 0.95 ?
C93B C94B . 1.373(4) ?
C93B H93B . 0.95 ?
C94B C95B . 1.373(4) ?
C94B H94B . 0.95 ?
C95B C96B . 1.401(4) ?
C95B H95B . 0.95 ?
C96B H96B . 0.95 ?
C101 C102 . 1.387(5) ?
C101 C106 . 1.396(4) ?
C101 C107 . 1.502(5) ?
C102 C103 . 1.367(6) ?
C102 H102 . 0.95 ?
C103 C104 . 1.392(5) ?
C103 H103 . 0.95 ?
C104 C105 . 1.384(5) ?
C104 H104 . 0.95 ?
C105 C106 . 1.377(5) ?
C105 H105 . 0.95 ?
C106 H106 . 0.95 ?
C107 H10A . 0.98 ?
C107 H10B . 0.98 ?
C107 H10C . 0.98 ?
C111 C116 . 1.387(4) ?
C111 C112 . 1.470(5) ?
C111 C117 . 1.480(5) ?
C112 C113 . 1.339(5) ?
C112 H112 . 0.95 ?
C113 C114 . 1.379(6) ?
C113 H113 . 0.95 ?
C114 C115 . 1.303(5) ?
C114 H114 . 0.95 ?
C115 C116 . 1.436(4) ?
C115 H115 . 0.95 ?
C116 H116 . 0.95 ?
C117 H11A . 0.98 ?
C117 H11B . 0.98 ?
C117 H11C . 0.98 ?
C121 C122 . 1.375(4) ?
C121 C126 . 1.385(4) ?
C121 C127 . 1.514(4) ?
C122 C123 . 1.376(5) ?
C122 H122 . 0.95 ?
C123 C124 . 1.391(5) ?
C123 H123 . 0.95 ?
C124 C125 . 1.382(5) ?
C124 H124 . 0.95 ?
C125 C126 . 1.385(4) ?
C125 H125 . 0.95 ?
C126 H126 . 0.95 ?
C127 H12A . 0.98 ?
C127 H12B . 0.98 ?
C127 H12C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3A Cu1A N1A . . 77.62(7) ?
N3A Cu1A P1A . . 119.27(5) ?
N1A Cu1A P1A . . 121.66(5) ?
N3A Cu1A P2A . . 120.54(5) ?
N1A Cu1A P2A . . 97.36(5) ?
P1A Cu1A P2A . . 113.37(2) ?
C1A N1A N2A . . 106.75(17) ?
C1A N1A Cu1A . . 137.12(15) ?
N2A N1A Cu1A . . 110.35(12) ?
N1A N2A C7A . . 110.13(16) ?
N1A N2A C8A . . 117.33(16) ?
C7A N2A C8A . . 132.21(17) ?
C8A N3A C11A . . 119.85(17) ?
C8A N3A Cu1A . . 115.83(14) ?
C11A N3A Cu1A . . 124.14(13) ?
C31A O2A C32A . . 116.07(18) ?
C42A O3A C52A . . 119.01(15) ?
C41A P1A C61A . . 103.95(9) ?
C41A P1A C71A . . 104.36(9) ?
C61A P1A C71A . . 104.05(9) ?
C41A P1A Cu1A . . 110.54(7) ?
C61A P1A Cu1A . . 116.89(7) ?
C71A P1A Cu1A . . 115.70(7) ?
C91A P2A C81A . . 102.73(10) ?
C91A P2A C51A . . 104.69(10) ?
C81A P2A C51A . . 103.17(10) ?
C91A P2A Cu1A . . 119.26(7) ?
C81A P2A Cu1A . . 116.77(7) ?
C51A P2A Cu1A . . 108.49(7) ?
F3A P3A F6A . . 95.0(6) ?
F3A P3A F4A . . 93.8(6) ?
F6A P3A F4A . . 88.3(6) ?
F5C P3A F4C . . 94.1(4) ?
F3A P3A F2A . . 97.2(5) ?
F6A P3A F2A . . 95.5(5) ?
F4A P3A F2A . . 168.1(6) ?
F5C P3A F1C . . 91.8(3) ?
F4C P3A F1C . . 88.8(3) ?
F3A P3A F1A . . 91.0(5) ?
F6A P3A F1A . . 173.4(6) ?
F4A P3A F1A . . 88.6(5) ?
F2A P3A F1A . . 86.5(4) ?
F3A P3A F5A . . 175.9(6) ?
F6A P3A F5A . . 86.7(6) ?
F4A P3A F5A . . 82.5(5) ?
F2A P3A F5A . . 86.4(4) ?
F1A P3A F5A . . 87.1(5) ?
F5C P3A F6C . . 90.5(3) ?
F4C P3A F6C . . 94.3(4) ?
F1C P3A F6C . . 175.9(4) ?
F5C P3A F2C . . 91.5(3) ?
F4C P3A F2C . . 174.3(3) ?
F1C P3A F2C . . 90.3(3) ?
F6C P3A F2C . . 86.3(4) ?
F5C P3A F3C . . 177.1(4) ?
F4C P3A F3C . . 88.8(3) ?
F1C P3A F3C . . 88.4(3) ?
F6C P3A F3C . . 89.0(3) ?
F2C P3A F3C . . 85.6(3) ?
N1A C1A C2A . . 111.67(19) ?
N1A C1A H1A . . 124.2 ?
C2A C1A H1A . . 124.2 ?
C3A C2A C7A . . 121.29(19) ?
C3A C2A C1A . . 133.0(2) ?
C7A C2A C1A . . 105.60(18) ?
C4A C3A C2A . . 117.71(19) ?
C4A C3A H3A . . 121.1 ?
C2A C3A H3A . . 121.1 ?
C3A C4A C5A . . 120.49(19) ?
C3A C4A C31A . . 121.4(2) ?
C5A C4A C31A . . 118.03(19) ?
C6A C5A C4A . . 122.5(2) ?
C6A C5A H5A . . 118.7 ?
C4A C5A H5A . . 118.7 ?
C5A C6A C7A . . 116.7(2) ?
C5A C6A H6A . . 121.6 ?
C7A C6A H6A . . 121.6 ?
N2A C7A C6A . . 133.00(19) ?
N2A C7A C2A . . 105.83(18) ?
C6A C7A C2A . . 121.16(19) ?
N3A C8A N2A . . 116.48(18) ?
N3A C8A C9A . . 127.11(19) ?
N2A C8A C9A . . 116.41(18) ?
C8A C9A H911 . . 109.5 ?
C8A C9A H912 . . 109.5 ?
H911 C9A H912 . . 109.5 ?
C8A C9A H913 . . 109.5 ?
H911 C9A H913 . . 109.5 ?
H912 C9A H913 . . 109.5 ?
C16A C11A C12A . . 121.65(19) ?
C16A C11A N3A . . 118.11(18) ?
C12A C11A N3A . . 120.01(18) ?
C13A C12A C11A . . 117.9(2) ?
C13A C12A C17A . . 118.98(19) ?
C11A C12A C17A . . 123.11(18) ?
C14A C13A C12A . . 121.3(2) ?
C14A C13A H13A . . 119.4 ?
C12A C13A H13A . . 119.4 ?
C13A C14A C15A . . 119.8(2) ?
C13A C14A H14A . . 120.1 ?
C15A C14A H14A . . 120.1 ?
C14A C15A C16A . . 121.4(2) ?
C14A C15A H15A . . 119.3 ?
C16A C15A H15A . . 119.3 ?
C15A C16A C11A . . 117.9(2) ?
C15A C16A C20A . . 121.4(2) ?
C11A C16A C20A . . 120.65(19) ?
C12A C17A C18A . . 111.73(18) ?
C12A C17A C19A . . 111.19(18) ?
C18A C17A C19A . . 109.44(18) ?
C12A C17A H17A . . 108.1 ?
C18A C17A H17A . . 108.1 ?
C19A C17A H17A . . 108.1 ?
C17A C18A H18A . . 109.5 ?
C17A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C17A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C17A C19A H19A . . 109.5 ?
C17A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C17A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C16A C20A C21A . . 113.45(19) ?
C16A C20A C22A . . 110.69(19) ?
C21A C20A C22A . . 110.40(19) ?
C16A C20A H20A . . 107.3 ?
C21A C20A H20A . . 107.3 ?
C22A C20A H20A . . 107.3 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C20A C22A H22A . . 109.5 ?
C20A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C20A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
O1A C31A O2A . . 123.9(2) ?
O1A C31A C4A . . 124.5(2) ?
O2A C31A C4A . . 111.54(19) ?
O2A C32A H32A . . 109.5 ?
O2A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
O2A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
C46A C41A C42A . . 117.63(19) ?
C46A C41A P1A . . 124.64(16) ?
C42A C41A P1A . . 117.34(15) ?
C43A C42A O3A . . 122.27(19) ?
C43A C42A C41A . . 122.40(19) ?
O3A C42A C41A . . 115.31(18) ?
C44A C43A C42A . . 118.6(2) ?
C44A C43A H43A . . 120.7 ?
C42A C43A H43A . . 120.7 ?
C43A C44A C45A . . 120.6(2) ?
C43A C44A H44A . . 119.7 ?
C45A C44A H44A . . 119.7 ?
C44A C45A C46A . . 120.0(2) ?
C44A C45A H45A . . 120.0 ?
C46A C45A H45A . . 120.0 ?
C45A C46A C41A . . 120.7(2) ?
C45A C46A H46A . . 119.7 ?
C41A C46A H46A . . 119.7 ?
C56A C51A C52A . . 117.1(2) ?
C56A C51A P2A . . 123.42(17) ?
C52A C51A P2A . . 119.27(16) ?
C53A C52A C51A . . 122.3(2) ?
C53A C52A O3A . . 117.75(19) ?
C51A C52A O3A . . 119.51(18) ?
C52A C53A C54A . . 119.1(2) ?
C52A C53A H53A . . 120.4 ?
C54A C53A H53A . . 120.4 ?
C55A C54A C53A . . 119.9(2) ?
C55A C54A H54A . . 120.0 ?
C53A C54A H54A . . 120.0 ?
C54A C55A C56A . . 120.2(2) ?
C54A C55A H55A . . 119.9 ?
C56A C55A H55A . . 119.9 ?
C55A C56A C51A . . 121.3(2) ?
C55A C56A H56A . . 119.4 ?
C51A C56A H56A . . 119.4 ?
C66A C61A C62A . . 118.80(19) ?
C66A C61A P1A . . 117.86(16) ?
C62A C61A P1A . . 123.23(16) ?
C63A C62A C61A . . 120.4(2) ?
C63A C62A H62A . . 119.8 ?
C61A C62A H62A . . 119.8 ?
C64A C63A C62A . . 120.2(2) ?
C64A C63A H63A . . 119.9 ?
C62A C63A H63A . . 119.9 ?
C63A C64A C65A . . 120.1(2) ?
C63A C64A H64A . . 119.9 ?
C65A C64A H64A . . 119.9 ?
C64A C65A C66A . . 119.8(2) ?
C64A C65A H65A . . 120.1 ?
C66A C65A H65A . . 120.1 ?
C65A C66A C61A . . 120.7(2) ?
C65A C66A H66A . . 119.7 ?
C61A C66A H66A . . 119.7 ?
C72A C71A C76A . . 119.22(19) ?
C72A C71A P1A . . 122.91(16) ?
C76A C71A P1A . . 117.86(16) ?
C73A C72A C71A . . 120.2(2) ?
C73A C72A H72A . . 119.9 ?
C71A C72A H72A . . 119.9 ?
C74A C73A C72A . . 120.0(2) ?
C74A C73A H73A . . 120.0 ?
C72A C73A H73A . . 120.0 ?
C75A C74A C73A . . 120.3(2) ?
C75A C74A H74A . . 119.9 ?
C73A C74A H74A . . 119.9 ?
C74A C75A C76A . . 120.0(2) ?
C74A C75A H75A . . 120.0 ?
C76A C75A H75A . . 120.0 ?
C75A C76A C71A . . 120.2(2) ?
C75A C76A H76A . . 119.9 ?
C71A C76A H76A . . 119.9 ?
C82A C81A C86A . . 118.5(2) ?
C82A C81A P2A . . 118.72(16) ?
C86A C81A P2A . . 122.69(17) ?
C83A C82A C81A . . 120.9(2) ?
C83A C82A H82A . . 119.6 ?
C81A C82A H82A . . 119.6 ?
C84A C83A C82A . . 120.0(2) ?
C84A C83A H83A . . 120.0 ?
C82A C83A H83A . . 120.0 ?
C85A C84A C83A . . 119.7(2) ?
C85A C84A H84A . . 120.1 ?
C83A C84A H84A . . 120.1 ?
C84A C85A C86A . . 120.5(2) ?
C84A C85A H85A . . 119.7 ?
C86A C85A H85A . . 119.7 ?
C85A C86A C81A . . 120.3(2) ?
C85A C86A H86A . . 119.9 ?
C81A C86A H86A . . 119.9 ?
C96A C91A C92A . . 119.3(2) ?
C96A C91A P2A . . 117.83(17) ?
C92A C91A P2A . . 122.74(17) ?
C93A C92A C91A . . 120.1(2) ?
C93A C92A H92A . . 120.0 ?
C91A C92A H92A . . 120.0 ?
C94A C93A C92A . . 120.0(2) ?
C94A C93A H93A . . 120.0 ?
C92A C93A H93A . . 120.0 ?
C93A C94A C95A . . 120.3(2) ?
C93A C94A H94A . . 119.9 ?
C95A C94A H94A . . 119.9 ?
C94A C95A C96A . . 119.8(2) ?
C94A C95A H95A . . 120.1 ?
C96A C95A H95A . . 120.1 ?
C91A C96A C95A . . 120.5(2) ?
C91A C96A H96A . . 119.8 ?
C95A C96A H96A . . 119.8 ?
N1B Cu1B N3B . . 77.62(7) ?
N1B Cu1B P1B . . 123.54(5) ?
N3B Cu1B P1B . . 119.64(5) ?
N1B Cu1B P2B . . 98.67(5) ?
N3B Cu1B P2B . . 119.91(5) ?
P1B Cu1B P2B . . 111.88(2) ?
C1B N1B N2B . . 107.02(17) ?
C1B N1B Cu1B . . 138.24(15) ?
N2B N1B Cu1B . . 110.99(12) ?
N1B N2B C7B . . 110.13(16) ?
N1B N2B C8B . . 117.52(16) ?
C7B N2B C8B . . 132.32(17) ?
C8B N3B C11B . . 119.30(17) ?
C8B N3B Cu1B . . 115.59(14) ?
C11B N3B Cu1B . . 125.00(13) ?
C31B O2B C32B . . 115.60(18) ?
C42B O3B C52B . . 118.32(16) ?
C61B P1B C41B . . 103.67(10) ?
C61B P1B C71B . . 103.33(10) ?
C41B P1B C71B . . 104.10(10) ?
C61B P1B Cu1B . . 117.64(7) ?
C41B P1B Cu1B . . 110.99(7) ?
C71B P1B Cu1B . . 115.60(7) ?
C91B P2B C81B . . 104.09(11) ?
C91B P2B C51B . . 105.75(10) ?
C81B P2B C51B . . 103.31(10) ?
C91B P2B Cu1B . . 114.63(8) ?
C81B P2B Cu1B . . 118.70(8) ?
C51B P2B Cu1B . . 109.09(7) ?
F5B P3B F2B . . 90.77(14) ?
F5B P3B F6B . . 90.87(12) ?
F2B P3B F6B . . 90.64(11) ?
F5B P3B F1B . . 90.45(11) ?
F2B P3B F1B . . 88.81(11) ?
F6B P3B F1B . . 178.58(12) ?
F5B P3B F4B . . 89.69(12) ?
F2B P3B F4B . . 179.53(15) ?
F6B P3B F4B . . 89.25(10) ?
F1B P3B F4B . . 91.29(11) ?
F5B P3B F3B . . 177.32(13) ?
F2B P3B F3B . . 91.83(14) ?
F6B P3B F3B . . 89.78(12) ?
F1B P3B F3B . . 88.94(11) ?
F4B P3B F3B . . 87.71(11) ?
N1B C1B C2B . . 111.16(19) ?
N1B C1B H1B . . 124.4 ?
C2B C1B H1B . . 124.4 ?
C3B C2B C7B . . 121.1(2) ?
C3B C2B C1B . . 133.2(2) ?
C7B C2B C1B . . 105.77(18) ?
C4B C3B C2B . . 117.7(2) ?
C4B C3B H3B . . 121.2 ?
C2B C3B H3B . . 121.2 ?
C3B C4B C5B . . 120.62(19) ?
C3B C4B C31B . . 121.6(2) ?
C5B C4B C31B . . 117.67(19) ?
C6B C5B C4B . . 122.4(2) ?
C6B C5B H5B . . 118.8 ?
C4B C5B H5B . . 118.8 ?
C5B C6B C7B . . 117.0(2) ?
C5B C6B H6B . . 121.5 ?
C7B C6B H6B . . 121.5 ?
N2B C7B C6B . . 132.95(19) ?
N2B C7B C2B . . 105.91(18) ?
C6B C7B C2B . . 121.13(19) ?
N3B C8B N2B . . 116.13(18) ?
N3B C8B C9B . . 127.19(18) ?
N2B C8B C9B . . 116.67(17) ?
C8B C9B H901 . . 109.5 ?
C8B C9B H902 . . 109.5 ?
H901 C9B H902 . . 109.5 ?
C8B C9B H903 . . 109.5 ?
H901 C9B H903 . . 109.5 ?
H902 C9B H903 . . 109.5 ?
C16B C11B C12B . . 121.45(19) ?
C16B C11B N3B . . 119.95(18) ?
C12B C11B N3B . . 118.40(18) ?
C13B C12B C11B . . 117.9(2) ?
C13B C12B C17B . . 121.2(2) ?
C11B C12B C17B . . 120.95(19) ?
C14B C13B C12B . . 121.4(2) ?
C14B C13B H13B . . 119.3 ?
C12B C13B H13B . . 119.3 ?
C15B C14B C13B . . 119.9(2) ?
C15B C14B H14B . . 120.1 ?
C13B C14B H14B . . 120.1 ?
C14B C15B C16B . . 121.2(2) ?
C14B C15B H15B . . 119.4 ?
C16B C15B H15B . . 119.4 ?
C15B C16B C11B . . 118.2(2) ?
C15B C16B C20B . . 118.16(19) ?
C11B C16B C20B . . 123.61(19) ?
C12B C17B C19B . . 110.68(18) ?
C12B C17B C18B . . 113.0(2) ?
C19B C17B C18B . . 110.2(2) ?
C12B C17B H17B . . 107.6 ?
C19B C17B H17B . . 107.6 ?
C18B C17B H17B . . 107.6 ?
C17B C18B H18D . . 109.5 ?
C17B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C17B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C17B C19B H19D . . 109.5 ?
C17B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C17B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C16B C20B C21B . . 110.14(18) ?
C16B C20B C22B . . 111.72(18) ?
C21B C20B C22B . . 110.38(18) ?
C16B C20B H20B . . 108.2 ?
C21B C20B H20B . . 108.2 ?
C22B C20B H20B . . 108.2 ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C20B C22B H22D . . 109.5 ?
C20B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C20B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
O1B C31B O2B . . 123.8(2) ?
O1B C31B C4B . . 124.2(2) ?
O2B C31B C4B . . 112.02(19) ?
O2B C32B H32D . . 109.5 ?
O2B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
O2B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
C46B C41B C42B . . 117.36(19) ?
C46B C41B P1B . . 124.14(17) ?
C42B C41B P1B . . 118.31(16) ?
C43B C42B O3B . . 121.91(19) ?
C43B C42B C41B . . 122.2(2) ?
O3B C42B C41B . . 115.87(18) ?
C44B C43B C42B . . 119.1(2) ?
C44B C43B H43B . . 120.4 ?
C42B C43B H43B . . 120.4 ?
C43B C44B C45B . . 120.3(2) ?
C43B C44B H44B . . 119.9 ?
C45B C44B H44B . . 119.9 ?
C44B C45B C46B . . 120.0(2) ?
C44B C45B H45B . . 120.0 ?
C46B C45B H45B . . 120.0 ?
C45B C46B C41B . . 121.0(2) ?
C45B C46B H46B . . 119.5 ?
C41B C46B H46B . . 119.5 ?
C52B C51B C56B . . 117.1(2) ?
C52B C51B P2B . . 119.59(16) ?
C56B C51B P2B . . 122.95(18) ?
C53B C52B O3B . . 118.2(2) ?
C53B C52B C51B . . 122.3(2) ?
O3B C52B C51B . . 119.29(19) ?
C52B C53B C54B . . 119.2(2) ?
C52B C53B H53B . . 120.4 ?
C54B C53B H53B . . 120.4 ?
C55B C54B C53B . . 119.9(2) ?
C55B C54B H54B . . 120.0 ?
C53B C54B H54B . . 120.0 ?
C54B C55B C56B . . 120.2(2) ?
C54B C55B H55B . . 119.9 ?
C56B C55B H55B . . 119.9 ?
C55B C56B C51B . . 121.3(2) ?
C55B C56B H56B . . 119.4 ?
C51B C56B H56B . . 119.4 ?
C62B C61B C66B . . 119.0(2) ?
C62B C61B P1B . . 118.49(16) ?
C66B C61B P1B . . 122.46(16) ?
C61B C62B C63B . . 120.7(2) ?
C61B C62B H62B . . 119.7 ?
C63B C62B H62B . . 119.7 ?
C64B C63B C62B . . 119.8(2) ?
C64B C63B H63B . . 120.1 ?
C62B C63B H63B . . 120.1 ?
C63B C64B C65B . . 120.1(2) ?
C63B C64B H64B . . 119.9 ?
C65B C64B H64B . . 119.9 ?
C66B C65B C64B . . 119.9(2) ?
C66B C65B H65B . . 120.1 ?
C64B C65B H65B . . 120.1 ?
C65B C66B C61B . . 120.4(2) ?
C65B C66B H66B . . 119.8 ?
C61B C66B H66B . . 119.8 ?
C76B C71B C72B . . 118.6(2) ?
C76B C71B P1B . . 117.53(16) ?
C72B C71B P1B . . 123.82(16) ?
C73B C72B C71B . . 120.4(2) ?
C73B C72B H72B . . 119.8 ?
C71B C72B H72B . . 119.8 ?
C74B C73B C72B . . 120.3(2) ?
C74B C73B H73B . . 119.8 ?
C72B C73B H73B . . 119.8 ?
C75B C74B C73B . . 119.7(2) ?
C75B C74B H74B . . 120.1 ?
C73B C74B H74B . . 120.1 ?
C74B C75B C76B . . 120.1(2) ?
C74B C75B H75B . . 119.9 ?
C76B C75B H75B . . 119.9 ?
C75B C76B C71B . . 120.8(2) ?
C75B C76B H76B . . 119.6 ?
C71B C76B H76B . . 119.6 ?
C82B C81B C86B . . 119.0(2) ?
C82B C81B P2B . . 117.76(18) ?
C86B C81B P2B . . 123.19(19) ?
C83B C82B C81B . . 120.6(2) ?
C83B C82B H82B . . 119.7 ?
C81B C82B H82B . . 119.7 ?
C82B C83B C84B . . 119.8(3) ?
C82B C83B H83B . . 120.1 ?
C84B C83B H83B . . 120.1 ?
C85B C84B C83B . . 120.2(2) ?
C85B C84B H84B . . 119.9 ?
C83B C84B H84B . . 119.9 ?
C84B C85B C86B . . 120.1(2) ?
C84B C85B H85B . . 119.9 ?
C86B C85B H85B . . 119.9 ?
C85B C86B C81B . . 120.3(2) ?
C85B C86B H86B . . 119.9 ?
C81B C86B H86B . . 119.9 ?
C96B C91B C92B . . 117.9(2) ?
C96B C91B P2B . . 125.8(2) ?
C92B C91B P2B . . 116.19(18) ?
C93B C92B C91B . . 122.2(3) ?
C93B C92B H92B . . 118.9 ?
C91B C92B H92B . . 118.9 ?
C94B C93B C92B . . 119.3(3) ?
C94B C93B H93B . . 120.4 ?
C92B C93B H93B . . 120.4 ?
C95B C94B C93B . . 120.0(3) ?
C95B C94B H94B . . 120.0 ?
C93B C94B H94B . . 120.0 ?
C94B C95B C96B . . 120.4(3) ?
C94B C95B H95B . . 119.8 ?
C96B C95B H95B . . 119.8 ?
C91B C96B C95B . . 120.2(3) ?
C91B C96B H96B . . 119.9 ?
C95B C96B H96B . . 119.9 ?
C102 C101 C106 . . 118.1(3) ?
C102 C101 C107 . . 120.9(3) ?
C106 C101 C107 . . 121.0(3) ?
C103 C102 C101 . . 120.7(3) ?
C103 C102 H102 . . 119.7 ?
C101 C102 H102 . . 119.7 ?
C102 C103 C104 . . 121.0(3) ?
C102 C103 H103 . . 119.5 ?
C104 C103 H103 . . 119.5 ?
C105 C104 C103 . . 119.0(4) ?
C105 C104 H104 . . 120.5 ?
C103 C104 H104 . . 120.5 ?
C106 C105 C104 . . 119.8(3) ?
C106 C105 H105 . . 120.1 ?
C104 C105 H105 . . 120.1 ?
C105 C106 C101 . . 121.4(3) ?
C105 C106 H106 . . 119.3 ?
C101 C106 H106 . . 119.3 ?
C101 C107 H10A . . 109.5 ?
C101 C107 H10B . . 109.5 ?
H10A C107 H10B . . 109.5 ?
C101 C107 H10C . . 109.5 ?
H10A C107 H10C . . 109.5 ?
H10B C107 H10C . . 109.5 ?
C116 C111 C112 . . 116.1(3) ?
C116 C111 C117 . . 121.8(3) ?
C112 C111 C117 . . 122.1(3) ?
C113 C112 C111 . . 120.3(3) ?
C113 C112 H112 . . 119.9 ?
C111 C112 H112 . . 119.9 ?
C112 C113 C114 . . 121.8(4) ?
C112 C113 H113 . . 119.1 ?
C114 C113 H113 . . 119.1 ?
C115 C114 C113 . . 120.3(3) ?
C115 C114 H114 . . 119.9 ?
C113 C114 H114 . . 119.9 ?
C114 C115 C116 . . 121.9(3) ?
C114 C115 H115 . . 119.0 ?
C116 C115 H115 . . 119.0 ?
C111 C116 C115 . . 119.5(3) ?
C111 C116 H116 . . 120.3 ?
C115 C116 H116 . . 120.3 ?
C111 C117 H11A . . 109.5 ?
C111 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C111 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C122 C121 C126 . . 118.2(3) ?
C122 C121 C127 . . 121.1(3) ?
C126 C121 C127 . . 120.7(3) ?
C121 C122 C123 . . 121.3(3) ?
C121 C122 H122 . . 119.4 ?
C123 C122 H122 . . 119.4 ?
C122 C123 C124 . . 120.1(3) ?
C122 C123 H123 . . 120.0 ?
C124 C123 H123 . . 120.0 ?
C125 C124 C123 . . 119.5(3) ?
C125 C124 H124 . . 120.3 ?
C123 C124 H124 . . 120.3 ?
C124 C125 C126 . . 119.3(3) ?
C124 C125 H125 . . 120.3 ?
C126 C125 H125 . . 120.3 ?
C121 C126 C125 . . 121.6(3) ?
C121 C126 H126 . . 119.2 ?
C125 C126 H126 . . 119.2 ?
C121 C127 H12A . . 109.5 ?
C121 C127 H12B . . 109.5 ?
H12A C127 H12B . . 109.5 ?
C121 C127 H12C . . 109.5 ?
H12A C127 H12C . . 109.5 ?
H12B C127 H12C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1A N1A N2A C7A . . . . 0.8(2) ?
Cu1A N1A N2A C7A . . . . -157.26(13) ?
C1A N1A N2A C8A . . . . 175.04(17) ?
Cu1A N1A N2A C8A . . . . 16.9(2) ?
N2A N1A C1A C2A . . . . -1.5(2) ?
Cu1A N1A C1A C2A . . . . 147.54(17) ?
N1A C1A C2A C3A . . . . -174.7(2) ?
N1A C1A C2A C7A . . . . 1.6(2) ?
C7A C2A C3A C4A . . . . 0.7(3) ?
C1A C2A C3A C4A . . . . 176.6(2) ?
C2A C3A C4A C5A . . . . 2.1(3) ?
C2A C3A C4A C31A . . . . -174.19(19) ?
C3A C4A C5A C6A . . . . -2.9(3) ?
C31A C4A C5A C6A . . . . 173.51(19) ?
C4A C5A C6A C7A . . . . 0.7(3) ?
N1A N2A C7A C6A . . . . 178.7(2) ?
C8A N2A C7A C6A . . . . 5.7(4) ?
N1A N2A C7A C2A . . . . 0.2(2) ?
C8A N2A C7A C2A . . . . -172.9(2) ?
C5A C6A C7A N2A . . . . -176.3(2) ?
C5A C6A C7A C2A . . . . 2.1(3) ?
C3A C2A C7A N2A . . . . 175.88(18) ?
C1A C2A C7A N2A . . . . -1.0(2) ?
C3A C2A C7A C6A . . . . -2.9(3) ?
C1A C2A C7A C6A . . . . -179.77(19) ?
C11A N3A C8A N2A . . . . 173.65(17) ?
Cu1A N3A C8A N2A . . . . -1.6(2) ?
C11A N3A C8A C9A . . . . -6.6(3) ?
Cu1A N3A C8A C9A . . . . 178.07(17) ?
N1A N2A C8A N3A . . . . -10.7(3) ?
C7A N2A C8A N3A . . . . 162.0(2) ?
N1A N2A C8A C9A . . . . 169.59(17) ?
C7A N2A C8A C9A . . . . -17.8(3) ?
C8A N3A C11A C16A . . . . 109.9(2) ?
Cu1A N3A C11A C16A . . . . -75.2(2) ?
C8A N3A C11A C12A . . . . -75.5(3) ?
Cu1A N3A C11A C12A . . . . 99.4(2) ?
C16A C11A C12A C13A . . . . -2.0(3) ?
N3A C11A C12A C13A . . . . -176.47(18) ?
C16A C11A C12A C17A . . . . 176.31(19) ?
N3A C11A C12A C17A . . . . 1.8(3) ?
C11A C12A C13A C14A . . . . 1.1(3) ?
C17A C12A C13A C14A . . . . -177.3(2) ?
C12A C13A C14A C15A . . . . 0.1(3) ?
C13A C14A C15A C16A . . . . -0.4(3) ?
C14A C15A C16A C11A . . . . -0.4(3) ?
C14A C15A C16A C20A . . . . -179.2(2) ?
C12A C11A C16A C15A . . . . 1.7(3) ?
N3A C11A C16A C15A . . . . 176.25(18) ?
C12A C11A C16A C20A . . . . -179.52(19) ?
N3A C11A C16A C20A . . . . -4.9(3) ?
C13A C12A C17A C18A . . . . -63.4(3) ?
C11A C12A C17A C18A . . . . 118.3(2) ?
C13A C12A C17A C19A . . . . 59.2(3) ?
C11A C12A C17A C19A . . . . -119.1(2) ?
C15A C16A C20A C21A . . . . -31.3(3) ?
C11A C16A C20A C21A . . . . 149.9(2) ?
C15A C16A C20A C22A . . . . 93.5(2) ?
C11A C16A C20A C22A . . . . -85.3(2) ?
C32A O2A C31A O1A . . . . -6.8(3) ?
C32A O2A C31A C4A . . . . 171.13(18) ?
C3A C4A C31A O1A . . . . 177.1(2) ?
C5A C4A C31A O1A . . . . 0.8(3) ?
C3A C4A C31A O2A . . . . -0.8(3) ?
C5A C4A C31A O2A . . . . -177.19(18) ?
C61A P1A C41A C46A . . . . -5.2(2) ?
C71A P1A C41A C46A . . . . 103.53(19) ?
Cu1A P1A C41A C46A . . . . -131.45(17) ?
C61A P1A C41A C42A . . . . 167.42(16) ?
C71A P1A C41A C42A . . . . -83.81(17) ?
Cu1A P1A C41A C42A . . . . 41.21(17) ?
C52A O3A C42A C43A . . . . 30.1(3) ?
C52A O3A C42A C41A . . . . -151.55(18) ?
C46A C41A C42A C43A . . . . 2.7(3) ?
P1A C41A C42A C43A . . . . -170.50(16) ?
C46A C41A C42A O3A . . . . -175.61(17) ?
P1A C41A C42A O3A . . . . 11.2(2) ?
O3A C42A C43A C44A . . . . 176.57(18) ?
C41A C42A C43A C44A . . . . -1.6(3) ?
C42A C43A C44A C45A . . . . -0.4(3) ?
C43A C44A C45A C46A . . . . 1.3(3) ?
C44A C45A C46A C41A . . . . -0.2(3) ?
C42A C41A C46A C45A . . . . -1.8(3) ?
P1A C41A C46A C45A . . . . 170.89(17) ?
C91A P2A C51A C56A . . . . 100.59(19) ?
C81A P2A C51A C56A . . . . -6.6(2) ?
Cu1A P2A C51A C56A . . . . -131.06(17) ?
C91A P2A C51A C52A . . . . -85.35(18) ?
C81A P2A C51A C52A . . . . 167.47(17) ?
Cu1A P2A C51A C52A . . . . 43.00(18) ?
C56A C51A C52A C53A . . . . 0.0(3) ?
P2A C51A C52A C53A . . . . -174.45(16) ?
C56A C51A C52A O3A . . . . 172.60(18) ?
P2A C51A C52A O3A . . . . -1.8(3) ?
C42A O3A C52A C53A . . . . -105.3(2) ?
C42A O3A C52A C51A . . . . 81.7(2) ?
C51A C52A C53A C54A . . . . 1.5(3) ?
O3A C52A C53A C54A . . . . -171.21(19) ?
C52A C53A C54A C55A . . . . -1.6(3) ?
C53A C54A C55A C56A . . . . 0.2(3) ?
C54A C55A C56A C51A . . . . 1.3(3) ?
C52A C51A C56A C55A . . . . -1.4(3) ?
P2A C51A C56A C55A . . . . 172.76(18) ?
C41A P1A C61A C66A . . . . -102.42(17) ?
C71A P1A C61A C66A . . . . 148.58(16) ?
Cu1A P1A C61A C66A . . . . 19.67(19) ?
C41A P1A C61A C62A . . . . 81.56(19) ?
C71A P1A C61A C62A . . . . -27.4(2) ?
Cu1A P1A C61A C62A . . . . -156.34(15) ?
C66A C61A C62A C63A . . . . -0.8(3) ?
P1A C61A C62A C63A . . . . 175.18(17) ?
C61A C62A C63A C64A . . . . 0.2(3) ?
C62A C63A C64A C65A . . . . 0.8(3) ?
C63A C64A C65A C66A . . . . -1.2(3) ?
C64A C65A C66A C61A . . . . 0.5(3) ?
C62A C61A C66A C65A . . . . 0.5(3) ?
P1A C61A C66A C65A . . . . -175.72(16) ?
C41A P1A C71A C72A . . . . -24.9(2) ?
C61A P1A C71A C72A . . . . 83.74(19) ?
Cu1A P1A C71A C72A . . . . -146.63(15) ?
C41A P1A C71A C76A . . . . 155.37(16) ?
C61A P1A C71A C76A . . . . -95.94(17) ?
Cu1A P1A C71A C76A . . . . 33.69(18) ?
C76A C71A C72A C73A . . . . 0.1(3) ?
P1A C71A C72A C73A . . . . -179.58(16) ?
C71A C72A C73A C74A . . . . 0.8(3) ?
C72A C73A C74A C75A . . . . -0.8(3) ?
C73A C74A C75A C76A . . . . -0.1(3) ?
C74A C75A C76A C71A . . . . 1.0(3) ?
C72A C71A C76A C75A . . . . -1.0(3) ?
P1A C71A C76A C75A . . . . 178.71(16) ?
C91A P2A C81A C82A . . . . -179.54(18) ?
C51A P2A C81A C82A . . . . -70.9(2) ?
Cu1A P2A C81A C82A . . . . 48.0(2) ?
C91A P2A C81A C86A . . . . 3.8(2) ?
C51A P2A C81A C86A . . . . 112.50(19) ?
Cu1A P2A C81A C86A . . . . -128.64(17) ?
C86A C81A C82A C83A . . . . -2.0(4) ?
P2A C81A C82A C83A . . . . -178.79(19) ?
C81A C82A C83A C84A . . . . 1.0(4) ?
C82A C83A C84A C85A . . . . 0.5(4) ?
C83A C84A C85A C86A . . . . -1.0(4) ?
C84A C85A C86A C81A . . . . -0.1(4) ?
C82A C81A C86A C85A . . . . 1.6(3) ?
P2A C81A C86A C85A . . . . 178.21(18) ?
C81A P2A C91A C96A . . . . -100.95(18) ?
C51A P2A C91A C96A . . . . 151.55(17) ?
Cu1A P2A C91A C96A . . . . 30.04(19) ?
C81A P2A C91A C92A . . . . 75.0(2) ?
C51A P2A C91A C92A . . . . -32.5(2) ?
Cu1A P2A C91A C92A . . . . -154.02(16) ?
C96A C91A C92A C93A . . . . 0.3(3) ?
P2A C91A C92A C93A . . . . -175.57(18) ?
C91A C92A C93A C94A . . . . 0.7(4) ?
C92A C93A C94A C95A . . . . -1.0(4) ?
C93A C94A C95A C96A . . . . 0.2(4) ?
C92A C91A C96A C95A . . . . -1.1(3) ?
P2A C91A C96A C95A . . . . 175.01(18) ?
C94A C95A C96A C91A . . . . 0.8(4) ?
C1B N1B N2B C7B . . . . 0.1(2) ?
Cu1B N1B N2B C7B . . . . 162.43(13) ?
C1B N1B N2B C8B . . . . -178.08(17) ?
Cu1B N1B N2B C8B . . . . -15.7(2) ?
N2B N1B C1B C2B . . . . 0.5(2) ?
Cu1B N1B C1B C2B . . . . -154.34(17) ?
N1B C1B C2B C3B . . . . 177.4(2) ?
N1B C1B C2B C7B . . . . -0.9(2) ?
C7B C2B C3B C4B . . . . -0.7(3) ?
C1B C2B C3B C4B . . . . -178.7(2) ?
C2B C3B C4B C5B . . . . -0.8(3) ?
C2B C3B C4B C31B . . . . 175.93(19) ?
C3B C4B C5B C6B . . . . 1.5(3) ?
C31B C4B C5B C6B . . . . -175.4(2) ?
C4B C5B C6B C7B . . . . -0.5(3) ?
N1B N2B C7B C6B . . . . -179.8(2) ?
C8B N2B C7B C6B . . . . -2.0(4) ?
N1B N2B C7B C2B . . . . -0.6(2) ?
C8B N2B C7B C2B . . . . 177.2(2) ?
C5B C6B C7B N2B . . . . 178.1(2) ?
C5B C6B C7B C2B . . . . -1.0(3) ?
C3B C2B C7B N2B . . . . -177.64(19) ?
C1B C2B C7B N2B . . . . 0.9(2) ?
C3B C2B C7B C6B . . . . 1.7(3) ?
C1B C2B C7B C6B . . . . -179.81(19) ?
C11B N3B C8B N2B . . . . -173.42(17) ?
Cu1B N3B C8B N2B . . . . 3.0(2) ?
C11B N3B C8B C9B . . . . 7.9(3) ?
Cu1B N3B C8B C9B . . . . -175.65(16) ?
N1B N2B C8B N3B . . . . 8.7(3) ?
C7B N2B C8B N3B . . . . -168.9(2) ?
N1B N2B C8B C9B . . . . -172.44(17) ?
C7B N2B C8B C9B . . . . 9.9(3) ?
C8B N3B C11B C16B . . . . 75.9(3) ?
Cu1B N3B C11B C16B . . . . -100.2(2) ?
C8B N3B C11B C12B . . . . -109.3(2) ?
Cu1B N3B C11B C12B . . . . 74.6(2) ?
C16B C11B C12B C13B . . . . -0.7(3) ?
N3B C11B C12B C13B . . . . -175.42(18) ?
C16B C11B C12B C17B . . . . 179.9(2) ?
N3B C11B C12B C17B . . . . 5.2(3) ?
C11B C12B C13B C14B . . . . 0.7(3) ?
C17B C12B C13B C14B . . . . -179.9(2) ?
C12B C13B C14B C15B . . . . -0.5(3) ?
C13B C14B C15B C16B . . . . 0.4(3) ?
C14B C15B C16B C11B . . . . -0.4(3) ?
C14B C15B C16B C20B . . . . 176.9(2) ?
C12B C11B C16B C15B . . . . 0.6(3) ?
N3B C11B C16B C15B . . . . 175.23(19) ?
C12B C11B C16B C20B . . . . -176.56(19) ?
N3B C11B C16B C20B . . . . -1.9(3) ?
C13B C12B C17B C19B . . . . -93.1(2) ?
C11B C12B C17B C19B . . . . 86.2(2) ?
C13B C12B C17B C18B . . . . 31.0(3) ?
C11B C12B C17B C18B . . . . -149.6(2) ?
C15B C16B C20B C21B . . . . -59.6(3) ?
C11B C16B C20B C21B . . . . 117.6(2) ?
C15B C16B C20B C22B . . . . 63.5(3) ?
C11B C16B C20B C22B . . . . -119.4(2) ?
C32B O2B C31B O1B . . . . 5.6(3) ?
C32B O2B C31B C4B . . . . -173.57(18) ?
C3B C4B C31B O1B . . . . -174.5(2) ?
C5B C4B C31B O1B . . . . 2.3(3) ?
C3B C4B C31B O2B . . . . 4.6(3) ?
C5B C4B C31B O2B . . . . -178.51(18) ?
C61B P1B C41B C46B . . . . -97.8(2) ?
C71B P1B C41B C46B . . . . 10.0(2) ?
Cu1B P1B C41B C46B . . . . 134.96(17) ?
C61B P1B C41B C42B . . . . 87.29(18) ?
C71B P1B C41B C42B . . . . -164.91(17) ?
Cu1B P1B C41B C42B . . . . -39.91(18) ?
C52B O3B C42B C43B . . . . -32.7(3) ?
C52B O3B C42B C41B . . . . 148.79(19) ?
C46B C41B C42B C43B . . . . -1.7(3) ?
P1B C41B C42B C43B . . . . 173.52(17) ?
C46B C41B C42B O3B . . . . 176.76(18) ?
P1B C41B C42B O3B . . . . -8.0(3) ?
O3B C42B C43B C44B . . . . -177.2(2) ?
C41B C42B C43B C44B . . . . 1.1(3) ?
C42B C43B C44B C45B . . . . 0.5(3) ?
C43B C44B C45B C46B . . . . -1.5(4) ?
C44B C45B C46B C41B . . . . 0.9(4) ?
C42B C41B C46B C45B . . . . 0.7(3) ?
P1B C41B C46B C45B . . . . -174.26(18) ?
C91B P2B C51B C52B . . . . 84.00(19) ?
C81B P2B C51B C52B . . . . -166.93(18) ?
Cu1B P2B C51B C52B . . . . -39.77(19) ?
C91B P2B C51B C56B . . . . -103.3(2) ?
C81B P2B C51B C56B . . . . 5.8(2) ?
Cu1B P2B C51B C56B . . . . 132.98(18) ?
C42B O3B C52B C53B . . . . 103.5(2) ?
C42B O3B C52B C51B . . . . -82.4(2) ?
C56B C51B C52B C53B . . . . -0.3(3) ?
P2B C51B C52B C53B . . . . 172.87(18) ?
C56B C51B C52B O3B . . . . -174.17(19) ?
P2B C51B C52B O3B . . . . -1.0(3) ?
O3B C52B C53B C54B . . . . 173.1(2) ?
C51B C52B C53B C54B . . . . -0.9(3) ?
C52B C53B C54B C55B . . . . 1.3(4) ?
C53B C54B C55B C56B . . . . -0.6(4) ?
C54B C55B C56B C51B . . . . -0.6(4) ?
C52B C51B C56B C55B . . . . 1.0(4) ?
P2B C51B C56B C55B . . . . -171.9(2) ?
C41B P1B C61B C62B . . . . -153.48(17) ?
C71B P1B C61B C62B . . . . 98.14(17) ?
Cu1B P1B C61B C62B . . . . -30.56(19) ?
C41B P1B C61B C66B . . . . 27.1(2) ?
C71B P1B C61B C66B . . . . -81.26(19) ?
Cu1B P1B C61B C66B . . . . 150.03(15) ?
C66B C61B C62B C63B . . . . 0.8(3) ?
P1B C61B C62B C63B . . . . -178.63(16) ?
C61B C62B C63B C64B . . . . -1.3(3) ?
C62B C63B C64B C65B . . . . 0.9(3) ?
C63B C64B C65B C66B . . . . 0.0(3) ?
C64B C65B C66B C61B . . . . -0.5(3) ?
C62B C61B C66B C65B . . . . 0.1(3) ?
P1B C61B C66B C65B . . . . 179.55(16) ?
C61B P1B C71B C76B . . . . -148.16(17) ?
C41B P1B C71B C76B . . . . 103.79(17) ?
Cu1B P1B C71B C76B . . . . -18.21(19) ?
C61B P1B C71B C72B . . . . 30.2(2) ?
C41B P1B C71B C72B . . . . -77.84(19) ?
Cu1B P1B C71B C72B . . . . 160.17(15) ?
C76B C71B C72B C73B . . . . -0.1(3) ?
P1B C71B C72B C73B . . . . -178.41(16) ?
C71B C72B C73B C74B . . . . -0.7(3) ?
C72B C73B C74B C75B . . . . 0.8(3) ?
C73B C74B C75B C76B . . . . -0.2(3) ?
C74B C75B C76B C71B . . . . -0.6(3) ?
C72B C71B C76B C75B . . . . 0.7(3) ?
P1B C71B C76B C75B . . . . 179.15(17) ?
C91B P2B C81B C82B . . . . -170.05(19) ?
C51B P2B C81B C82B . . . . 79.6(2) ?
Cu1B P2B C81B C82B . . . . -41.2(2) ?
C91B P2B C81B C86B . . . . 6.8(2) ?
C51B P2B C81B C86B . . . . -103.5(2) ?
Cu1B P2B C81B C86B . . . . 135.65(18) ?
C86B C81B C82B C83B . . . . 0.2(4) ?
P2B C81B C82B C83B . . . . 177.20(19) ?
C81B C82B C83B C84B . . . . -0.8(4) ?
C82B C83B C84B C85B . . . . 0.8(4) ?
C83B C84B C85B C86B . . . . -0.2(4) ?
C84B C85B C86B C81B . . . . -0.4(4) ?
C82B C81B C86B C85B . . . . 0.4(4) ?
P2B C81B C86B C85B . . . . -176.4(2) ?
C81B P2B C91B C96B . . . . -91.4(2) ?
C51B P2B C91B C96B . . . . 17.1(2) ?
Cu1B P2B C91B C96B . . . . 137.4(2) ?
C81B P2B C91B C92B . . . . 92.2(2) ?
C51B P2B C91B C92B . . . . -159.29(19) ?
Cu1B P2B C91B C92B . . . . -39.1(2) ?
C96B C91B C92B C93B . . . . 0.7(4) ?
P2B C91B C92B C93B . . . . 177.5(2) ?
C91B C92B C93B C94B . . . . -2.1(5) ?
C92B C93B C94B C95B . . . . 2.4(5) ?
C93B C94B C95B C96B . . . . -1.3(5) ?
C92B C91B C96B C95B . . . . 0.4(4) ?
P2B C91B C96B C95B . . . . -176.0(2) ?
C94B C95B C96B C91B . . . . -0.1(4) ?
C106 C101 C102 C103 . . . . 0.2(5) ?
C107 C101 C102 C103 . . . . 178.4(3) ?
C101 C102 C103 C104 . . . . 0.1(5) ?
C102 C103 C104 C105 . . . . -0.2(5) ?
C103 C104 C105 C106 . . . . 0.1(5) ?
C104 C105 C106 C101 . . . . 0.2(4) ?
C102 C101 C106 C105 . . . . -0.3(4) ?
C107 C101 C106 C105 . . . . -178.6(3) ?
C116 C111 C112 C113 . . . . 2.4(5) ?
C117 C111 C112 C113 . . . . -178.1(3) ?
C111 C112 C113 C114 . . . . -0.9(6) ?
C112 C113 C114 C115 . . . . -1.8(6) ?
C113 C114 C115 C116 . . . . 2.8(5) ?
C112 C111 C116 C115 . . . . -1.4(4) ?
C117 C111 C116 C115 . . . . 179.1(3) ?
C114 C115 C116 C111 . . . . -1.2(5) ?
C126 C121 C122 C123 . . . . 2.6(4) ?
C127 C121 C122 C123 . . . . -175.9(3) ?
C121 C122 C123 C124 . . . . -1.2(4) ?
C122 C123 C124 C125 . . . . -0.7(4) ?
C123 C124 C125 C126 . . . . 1.1(4) ?
C122 C121 C126 C125 . . . . -2.1(4) ?
C127 C121 C126 C125 . . . . 176.4(2) ?
C124 C125 C126 C121 . . . . 0.3(4) ?

####################################################################### 
# 
# 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_dan8269
_database_code_depnum_ccdc_archive 'CCDC 1588520'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H55 Cu F6 N3 O3 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1124.51

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0944(4)
_cell_length_b                   15.3062(5)
_cell_length_c                   15.7640(5)
_cell_angle_alpha                95.3340(10)
_cell_angle_beta                 91.6650(10)
_cell_angle_gamma                103.357(2)
_cell_volume                     2823.14(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9385
_cell_measurement_theta_min      2.3653
_cell_measurement_theta_max      27.4376
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164

_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            61282
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 330.3 29.1
_platon_squeeze_details          
;
A disordered toluene molecule was found in the asymmetrical
unit and could not be satisfactorily refined. The program 
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was 
therefore used to remove mathematically the effect of the 
solvent.
The quoted formula and derived parameters are not included 
the squeezed solvent molecule.
;

_reflns_number_total             10321
_reflns_number_gt                8112
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0925
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         10321
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.2805P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.70226(2) 0.29467(2) 0.73665(2) 0.01250(8) Uani d . . . 1 . .
N N1 0.71694(15) 0.19058(12) 0.64725(11) 0.0138(4) Uani d . . . 1 . .
N N2 0.81156(15) 0.21760(12) 0.59954(11) 0.0120(4) Uani d . . . 1 . .
N N3 0.82254(15) 0.36220(12) 0.65768(11) 0.0109(4) Uani d . . . 1 . .
O O1 0.99080(16) -0.03630(12) 0.34662(11) 0.0317(4) Uani d . . . 1 . .
O O2 1.06280(15) 0.11348(11) 0.36863(10) 0.0249(4) Uani d . . . 1 . .
O O3 0.50995(13) 0.16810(10) 0.81297(9) 0.0167(3) Uani d . . . 1 . .
P P1 0.54142(5) 0.34258(4) 0.74892(3) 0.01300(13) Uani d . . . 1 . .
P P2 0.75980(5) 0.24458(4) 0.85916(3) 0.01425(13) Uani d . . . 1 . .
P P3 0.58853(6) 0.17124(5) 0.37126(4) 0.03041(17) Uani d . . . 1 . .
F F1 0.72061(16) 0.20924(17) 0.39654(12) 0.0697(6) Uani d . . . 1 . .
F F2 0.6079(2) 0.07442(14) 0.34418(12) 0.0767(7) Uani d . . . 1 . .
F F3 0.45525(14) 0.13641(13) 0.34648(10) 0.0489(5) Uani d . . . 1 . .
F F4 0.56811(14) 0.26930(11) 0.39954(10) 0.0423(4) Uani d . . . 1 . .
F F5 0.56543(17) 0.14574(12) 0.46590(9) 0.0493(5) Uani d . . . 1 . .
F F6 0.60898(14) 0.19777(14) 0.27669(10) 0.0509(5) Uani d . . . 1 . .
C C1 0.67650(19) 0.10397(15) 0.62464(14) 0.0163(5) Uani d . . . 1 . .
H H1 0.6115 0.0683 0.6477 0.02 Uiso calc U . R 1 . .
C C2 0.7418(2) 0.07011(15) 0.56152(14) 0.0170(5) Uani d . . . 1 . .
C C3 0.7324(2) -0.01361(16) 0.51496(15) 0.0242(6) Uani d . . . 1 . .
H H3 0.6719 -0.0635 0.5233 0.029 Uiso calc U . R 1 . .
C C4 0.8125(2) -0.02222(17) 0.45687(15) 0.0250(6) Uani d . . . 1 . .
H H4 0.8075 -0.0787 0.4246 0.03 Uiso calc U . R 1 . .
C C5 0.9024(2) 0.05218(16) 0.44454(14) 0.0198(5) Uani d . . . 1 . .
C C6 0.91183(19) 0.13583(16) 0.48843(13) 0.0160(5) Uani d . . . 1 . .
H H6 0.972 0.1857 0.4794 0.019 Uiso calc U . R 1 . .
C C7 0.82930(19) 0.14425(15) 0.54676(13) 0.0135(5) Uani d . . . 1 . .
C C8 0.85959(18) 0.30998(15) 0.60269(13) 0.0120(5) Uani d . . . 1 . .
C C9 0.94833(19) 0.33877(15) 0.54056(13) 0.0153(5) Uani d . . . 1 . .
H H9A 0.9722 0.4048 0.5459 0.023 Uiso calc U . R 1 . .
H H9B 0.9169 0.3167 0.4825 0.023 Uiso calc U . R 1 . .
H H9C 1.0141 0.3137 0.5525 0.023 Uiso calc U . R 1 . .
C C11 0.85962(18) 0.45871(15) 0.65550(13) 0.0124(5) Uani d . . . 1 . .
C C12 0.81778(18) 0.50030(15) 0.58973(13) 0.0129(5) Uani d . . . 1 . .
C C13 0.85135(19) 0.59445(15) 0.59400(14) 0.0169(5) Uani d . . . 1 . .
H H13 0.8226 0.6245 0.5514 0.02 Uiso calc U . R 1 . .
C C14 0.9252(2) 0.64505(16) 0.65847(14) 0.0190(5) Uani d . . . 1 . .
H H14 0.9479 0.7088 0.6592 0.023 Uiso calc U . R 1 . .
C C15 0.96565(19) 0.60213(16) 0.72184(14) 0.0177(5) Uani d . . . 1 . .
H H15 1.0173 0.6369 0.7656 0.021 Uiso calc U . R 1 . .
C C16 0.93231(18) 0.50928(15) 0.72285(13) 0.0145(5) Uani d . . . 1 . .
C C17 0.73851(18) 0.44915(15) 0.51567(13) 0.0144(5) Uani d . . . 1 . .
H H17 0.7231 0.3833 0.5228 0.017 Uiso calc U . R 1 . .
C C18 0.7917(2) 0.46401(17) 0.42884(14) 0.0192(5) Uani d . . . 1 . .
H H18A 0.7998 0.5271 0.4179 0.029 Uiso calc U . R 1 . .
H H18B 0.7424 0.4244 0.3836 0.029 Uiso calc U . R 1 . .
H H18C 0.8668 0.45 0.4299 0.029 Uiso calc U . R 1 . .
C C19 0.62541(19) 0.47710(17) 0.51589(15) 0.0199(5) Uani d . . . 1 . .
H H19A 0.5935 0.4708 0.572 0.03 Uiso calc U . R 1 . .
H H19B 0.5723 0.4383 0.4722 0.03 Uiso calc U . R 1 . .
H H19C 0.6377 0.5401 0.5035 0.03 Uiso calc U . R 1 . .
C C20 0.97571(19) 0.46200(16) 0.79266(13) 0.0155(5) Uani d . . . 1 . .
H H20 0.9162 0.4059 0.7991 0.019 Uiso calc U . R 1 . .
C C21 1.0839(2) 0.43307(17) 0.76642(14) 0.0220(5) Uani d . . . 1 . .
H H21A 1.0674 0.3922 0.7136 0.033 Uiso calc U . R 1 . .
H H21B 1.1105 0.402 0.8118 0.033 Uiso calc U . R 1 . .
H H21C 1.143 0.4865 0.7571 0.033 Uiso calc U . R 1 . .
C C22 0.9952(2) 0.51885(17) 0.87927(14) 0.0212(5) Uani d . . . 1 . .
H H22A 1.0588 0.5713 0.8768 0.032 Uiso calc U . R 1 . .
H H22B 1.013 0.4823 0.9233 0.032 Uiso calc U . R 1 . .
H H22C 0.9262 0.5393 0.8932 0.032 Uiso calc U . R 1 . .
C C31 0.9880(2) 0.03674(17) 0.38175(15) 0.0225(5) Uani d . . . 1 . .
C C32 1.1481(2) 0.1034(2) 0.30768(17) 0.0358(7) Uani d . . . 1 . .
H H32A 1.1935 0.0634 0.328 0.054 Uiso calc U . R 1 . .
H H32B 1.1979 0.1626 0.3018 0.054 Uiso calc U . R 1 . .
H H32C 1.1103 0.0773 0.2522 0.054 Uiso calc U . R 1 . .
C C41 0.47972(18) 0.31365(16) 0.85012(13) 0.0148(5) Uani d . . . 1 . .
C C42 0.47755(18) 0.22774(16) 0.87392(13) 0.0153(5) Uani d . . . 1 . .
C C43 0.44466(19) 0.20353(17) 0.95389(14) 0.0199(5) Uani d . . . 1 . .
H H43 0.4435 0.1447 0.9691 0.024 Uiso calc U . R 1 . .
C C44 0.41355(19) 0.26709(18) 1.01111(14) 0.0220(6) Uani d . . . 1 . .
H H44 0.3917 0.2518 1.0662 0.026 Uiso calc U . R 1 . .
C C45 0.41395(19) 0.35201(17) 0.98895(14) 0.0208(5) Uani d . . . 1 . .
H H45 0.3919 0.3947 1.0286 0.025 Uiso calc U . R 1 . .
C C46 0.44644(18) 0.37560(17) 0.90887(14) 0.0177(5) Uani d . . . 1 . .
H H46 0.446 0.4342 0.8939 0.021 Uiso calc U . R 1 . .
C C51 0.68087(19) 0.12769(16) 0.86307(14) 0.0176(5) Uani d . . . 1 . .
C C52 0.5640(2) 0.10327(16) 0.84057(13) 0.0174(5) Uani d . . . 1 . .
C C53 0.5005(2) 0.01565(17) 0.83949(16) 0.0257(6) Uani d . . . 1 . .
H H53 0.4216 0.0009 0.8233 0.031 Uiso calc U . R 1 . .
C C54 0.5539(2) -0.05081(18) 0.86250(17) 0.0317(6) Uani d . . . 1 . .
H H54 0.5113 -0.1114 0.8621 0.038 Uiso calc U . R 1 . .
C C55 0.6682(2) -0.02885(18) 0.88584(17) 0.0325(7) Uani d . . . 1 . .
H H55 0.7043 -0.0743 0.9017 0.039 Uiso calc U . R 1 . .
C C56 0.7310(2) 0.05946(17) 0.88623(16) 0.0268(6) Uani d . . . 1 . .
H H56 0.8098 0.0737 0.9026 0.032 Uiso calc U . R 1 . .
C C61 0.55920(19) 0.46507(16) 0.75390(13) 0.0162(5) Uani d . . . 1 . .
C C62 0.4766(2) 0.50658(16) 0.72387(14) 0.0185(5) Uani d . . . 1 . .
H H62 0.4045 0.4707 0.7026 0.022 Uiso calc U . R 1 . .
C C63 0.4986(2) 0.59970(17) 0.72479(15) 0.0234(6) Uani d . . . 1 . .
H H63 0.4418 0.627 0.7038 0.028 Uiso calc U . R 1 . .
C C64 0.6027(2) 0.65301(17) 0.75609(15) 0.0240(6) Uani d . . . 1 . .
H H64 0.6173 0.7168 0.7568 0.029 Uiso calc U . R 1 . .
C C65 0.6856(2) 0.61318(17) 0.78645(15) 0.0238(6) Uani d . . . 1 . .
H H65 0.757 0.6497 0.8085 0.029 Uiso calc U . R 1 . .
C C66 0.66455(19) 0.51993(16) 0.78471(14) 0.0187(5) Uani d . . . 1 . .
H H66 0.7224 0.493 0.8047 0.022 Uiso calc U . R 1 . .
C C71 0.42339(18) 0.30014(15) 0.67007(14) 0.0141(5) Uani d . . . 1 . .
C C72 0.4480(2) 0.28241(15) 0.58536(14) 0.0171(5) Uani d . . . 1 . .
H H72 0.5247 0.2875 0.5707 0.021 Uiso calc U . R 1 . .
C C73 0.3608(2) 0.25733(16) 0.52216(15) 0.0211(5) Uani d . . . 1 . .
H H73 0.3781 0.2466 0.4643 0.025 Uiso calc U . R 1 . .
C C74 0.2491(2) 0.24798(15) 0.54357(15) 0.0203(5) Uani d . . . 1 . .
H H74 0.1898 0.2308 0.5002 0.024 Uiso calc U . R 1 . .
C C75 0.2228(2) 0.26347(16) 0.62793(15) 0.0212(5) Uani d . . . 1 . .
H H75 0.1457 0.256 0.6424 0.025 Uiso calc U . R 1 . .
C C76 0.30947(19) 0.28990(16) 0.69077(15) 0.0182(5) Uani d . . . 1 . .
H H76 0.2917 0.3012 0.7485 0.022 Uiso calc U . R 1 . .
C C81 0.90904(19) 0.23811(15) 0.87074(14) 0.0158(5) Uani d . . . 1 . .
C C82 0.9543(2) 0.18961(16) 0.80649(14) 0.0192(5) Uani d . . . 1 . .
H H82 0.9071 0.1591 0.7585 0.023 Uiso calc U . R 1 . .
C C83 1.0676(2) 0.18574(17) 0.81228(15) 0.0235(6) Uani d . . . 1 . .
H H83 1.0971 0.1512 0.7692 0.028 Uiso calc U . R 1 . .
C C84 1.1381(2) 0.23220(17) 0.88098(15) 0.0240(6) Uani d . . . 1 . .
H H84 1.2159 0.2299 0.8847 0.029 Uiso calc U . R 1 . .
C C85 1.0946(2) 0.28177(17) 0.94381(15) 0.0228(6) Uani d . . . 1 . .
H H85 1.1431 0.3145 0.9903 0.027 Uiso calc U . R 1 . .
C C86 0.9808(2) 0.28421(16) 0.93962(14) 0.0192(5) Uani d . . . 1 . .
H H86 0.9514 0.3174 0.9838 0.023 Uiso calc U . R 1 . .
C C91 0.73598(19) 0.29768(18) 0.96374(14) 0.0211(6) Uani d . . . 1 . .
C C92 0.7277(2) 0.38643(19) 0.97185(16) 0.0275(6) Uani d . . . 1 . .
H H92 0.7335 0.4187 0.9229 0.033 Uiso calc U . R 1 . .
C C93 0.7109(2) 0.4293(3) 1.05019(19) 0.0448(9) Uani d . . . 1 . .
H H93 0.7065 0.4907 1.055 0.054 Uiso calc U . R 1 . .
C C94 0.7007(2) 0.3826(3) 1.1206(2) 0.0554(11) Uani d . . . 1 . .
H H94 0.6878 0.4116 1.1741 0.066 Uiso calc U . R 1 . .
C C95 0.7091(3) 0.2944(3) 1.11468(17) 0.0552(11) Uani d . . . 1 . .
H H95 0.7024 0.2629 1.1641 0.066 Uiso calc U . R 1 . .
C C96 0.7274(2) 0.2503(2) 1.03584(16) 0.0376(8) Uani d . . . 1 . .
H H96 0.734 0.1894 1.0317 0.045 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.0696(19) ?
Cu1 N3 . 2.0938(17) ?
Cu1 P1 . 2.2391(6) ?
Cu1 P2 . 2.2903(6) ?
N1 C1 . 1.314(3) ?
N1 N2 . 1.391(2) ?
N2 C8 . 1.395(3) ?
N2 C7 . 1.395(3) ?
N3 C8 . 1.285(3) ?
N3 C11 . 1.445(3) ?
O1 C31 . 1.209(3) ?
O2 C31 . 1.344(3) ?
O2 C32 . 1.454(3) ?
O3 C42 . 1.391(3) ?
O3 C52 . 1.401(3) ?
P1 C71 . 1.823(2) ?
P1 C41 . 1.829(2) ?
P1 C61 . 1.831(2) ?
P2 C91 . 1.830(2) ?
P2 C51 . 1.831(2) ?
P2 C81 . 1.835(2) ?
P3 F2 . 1.576(2) ?
P3 F6 . 1.5926(16) ?
P3 F5 . 1.5931(16) ?
P3 F1 . 1.594(2) ?
P3 F3 . 1.6009(18) ?
P3 F4 . 1.6017(18) ?
C1 C2 . 1.422(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.395(3) ?
C2 C7 . 1.404(3) ?
C3 C4 . 1.372(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.414(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.376(3) ?
C5 C31 . 1.495(3) ?
C6 C7 . 1.396(3) ?
C6 H6 . 0.95 ?
C8 C9 . 1.493(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C11 C12 . 1.406(3) ?
C11 C16 . 1.406(3) ?
C12 C13 . 1.399(3) ?
C12 C17 . 1.521(3) ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.386(3) ?
C15 H15 . 0.95 ?
C16 C20 . 1.517(3) ?
C17 C19 . 1.525(3) ?
C17 C18 . 1.543(3) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C22 . 1.530(3) ?
C20 C21 . 1.531(3) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C41 C42 . 1.395(3) ?
C41 C46 . 1.398(3) ?
C42 C43 . 1.390(3) ?
C43 C44 . 1.388(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.376(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.388(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C51 C56 . 1.394(3) ?
C51 C52 . 1.402(3) ?
C52 C53 . 1.381(3) ?
C53 C54 . 1.394(4) ?
C53 H53 . 0.95 ?
C54 C55 . 1.376(4) ?
C54 H54 . 0.95 ?
C55 C56 . 1.388(4) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C61 C62 . 1.396(3) ?
C61 C66 . 1.399(3) ?
C62 C63 . 1.387(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.381(4) ?
C63 H63 . 0.95 ?
C64 C65 . 1.383(4) ?
C64 H64 . 0.95 ?
C65 C66 . 1.388(3) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C71 C72 . 1.392(3) ?
C71 C76 . 1.402(3) ?
C72 C73 . 1.390(3) ?
C72 H72 . 0.95 ?
C73 C74 . 1.381(3) ?
C73 H73 . 0.95 ?
C74 C75 . 1.388(3) ?
C74 H74 . 0.95 ?
C75 C76 . 1.383(3) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C86 . 1.396(3) ?
C81 C82 . 1.399(3) ?
C82 C83 . 1.385(3) ?
C82 H82 . 0.95 ?
C83 C84 . 1.389(3) ?
C83 H83 . 0.95 ?
C84 C85 . 1.382(3) ?
C84 H84 . 0.95 ?
C85 C86 . 1.385(3) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?
C91 C92 . 1.380(4) ?
C91 C96 . 1.398(4) ?
C92 C93 . 1.387(4) ?
C92 H92 . 0.95 ?
C93 C94 . 1.368(5) ?
C93 H93 . 0.95 ?
C94 C95 . 1.372(5) ?
C94 H94 . 0.95 ?
C95 C96 . 1.407(4) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N3 . . 78.34(7) ?
N1 Cu1 P1 . . 122.48(5) ?
N3 Cu1 P1 . . 116.70(5) ?
N1 Cu1 P2 . . 100.76(5) ?
N3 Cu1 P2 . . 120.35(5) ?
P1 Cu1 P2 . . 113.17(2) ?
C1 N1 N2 . . 106.54(18) ?
C1 N1 Cu1 . . 142.50(15) ?
N2 N1 Cu1 . . 110.37(13) ?
N1 N2 C8 . . 117.33(17) ?
N1 N2 C7 . . 110.17(17) ?
C8 N2 C7 . . 131.73(18) ?
C8 N3 C11 . . 118.71(18) ?
C8 N3 Cu1 . . 114.38(14) ?
C11 N3 Cu1 . . 126.75(13) ?
C31 O2 C32 . . 115.3(2) ?
C42 O3 C52 . . 118.60(16) ?
C71 P1 C41 . . 103.95(10) ?
C71 P1 C61 . . 102.80(10) ?
C41 P1 C61 . . 103.88(10) ?
C71 P1 Cu1 . . 120.05(8) ?
C41 P1 Cu1 . . 109.34(7) ?
C61 P1 Cu1 . . 115.14(8) ?
C91 P2 C51 . . 102.08(11) ?
C91 P2 C81 . . 102.53(10) ?
C51 P2 C81 . . 103.38(11) ?
C91 P2 Cu1 . . 120.60(8) ?
C51 P2 Cu1 . . 108.39(7) ?
C81 P2 Cu1 . . 117.59(7) ?
F2 P3 F6 . . 90.47(11) ?
F2 P3 F5 . . 90.50(10) ?
F6 P3 F5 . . 178.60(11) ?
F2 P3 F1 . . 91.07(14) ?
F6 P3 F1 . . 90.31(10) ?
F5 P3 F1 . . 90.67(11) ?
F2 P3 F3 . . 90.83(13) ?
F6 P3 F3 . . 89.49(9) ?
F5 P3 F3 . . 89.50(10) ?
F1 P3 F3 . . 178.10(13) ?
F2 P3 F4 . . 179.45(11) ?
F6 P3 F4 . . 90.03(10) ?
F5 P3 F4 . . 88.99(9) ?
F1 P3 F4 . . 89.15(11) ?
F3 P3 F4 . . 88.96(10) ?
N1 C1 C2 . . 111.8(2) ?
N1 C1 H1 . . 124.1 ?
C2 C1 H1 . . 124.1 ?
C3 C2 C7 . . 120.3(2) ?
C3 C2 C1 . . 134.3(2) ?
C7 C2 C1 . . 105.4(2) ?
C4 C3 C2 . . 118.5(2) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 120.6(2) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 121.8(2) ?
C6 C5 C31 . . 120.8(2) ?
C4 C5 C31 . . 117.4(2) ?
C5 C6 C7 . . 117.2(2) ?
C5 C6 H6 . . 121.4 ?
C7 C6 H6 . . 121.4 ?
N2 C7 C6 . . 132.4(2) ?
N2 C7 C2 . . 106.15(19) ?
C6 C7 C2 . . 121.5(2) ?
N3 C8 N2 . . 117.25(19) ?
N3 C8 C9 . . 126.2(2) ?
N2 C8 C9 . . 116.53(19) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C12 C11 C16 . . 121.7(2) ?
C12 C11 N3 . . 119.91(19) ?
C16 C11 N3 . . 118.33(19) ?
C13 C12 C11 . . 117.2(2) ?
C13 C12 C17 . . 118.86(19) ?
C11 C12 C17 . . 123.9(2) ?
C14 C13 C12 . . 121.9(2) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C15 C14 C13 . . 119.5(2) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 121.3(2) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C11 . . 118.3(2) ?
C15 C16 C20 . . 121.5(2) ?
C11 C16 C20 . . 120.1(2) ?
C12 C17 C19 . . 110.72(19) ?
C12 C17 C18 . . 111.98(18) ?
C19 C17 C18 . . 109.36(18) ?
C12 C17 H17 . . 108.2 ?
C19 C17 H17 . . 108.2 ?
C18 C17 H17 . . 108.2 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 C22 . . 112.95(19) ?
C16 C20 C21 . . 110.32(17) ?
C22 C20 C21 . . 111.01(19) ?
C16 C20 H20 . . 107.4 ?
C22 C20 H20 . . 107.4 ?
C21 C20 H20 . . 107.4 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O1 C31 O2 . . 123.2(2) ?
O1 C31 C5 . . 124.3(2) ?
O2 C31 C5 . . 112.5(2) ?
O2 C32 H32A . . 109.5 ?
O2 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O2 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C42 C41 C46 . . 118.2(2) ?
C42 C41 P1 . . 117.81(17) ?
C46 C41 P1 . . 123.65(18) ?
C43 C42 O3 . . 122.2(2) ?
C43 C42 C41 . . 121.7(2) ?
O3 C42 C41 . . 116.06(19) ?
C44 C43 C42 . . 118.6(2) ?
C44 C43 H43 . . 120.7 ?
C42 C43 H43 . . 120.7 ?
C45 C44 C43 . . 120.8(2) ?
C45 C44 H44 . . 119.6 ?
C43 C44 H44 . . 119.6 ?
C44 C45 C46 . . 120.2(2) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.4(2) ?
C45 C46 H46 . . 119.8 ?
C41 C46 H46 . . 119.8 ?
C56 C51 C52 . . 116.9(2) ?
C56 C51 P2 . . 123.51(18) ?
C52 C51 P2 . . 119.54(18) ?
C53 C52 O3 . . 118.1(2) ?
C53 C52 C51 . . 122.3(2) ?
O3 C52 C51 . . 119.5(2) ?
C52 C53 C54 . . 119.0(2) ?
C52 C53 H53 . . 120.5 ?
C54 C53 H53 . . 120.5 ?
C55 C54 C53 . . 120.1(2) ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.2(3) ?
C54 C55 H55 . . 119.9 ?
C56 C55 H55 . . 119.9 ?
C55 C56 C51 . . 121.4(2) ?
C55 C56 H56 . . 119.3 ?
C51 C56 H56 . . 119.3 ?
C62 C61 C66 . . 118.2(2) ?
C62 C61 P1 . . 123.85(18) ?
C66 C61 P1 . . 117.83(18) ?
C63 C62 C61 . . 120.7(2) ?
C63 C62 H62 . . 119.7 ?
C61 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.4(2) ?
C64 C63 H63 . . 119.8 ?
C62 C63 H63 . . 119.8 ?
C63 C64 C65 . . 119.7(2) ?
C63 C64 H64 . . 120.1 ?
C65 C64 H64 . . 120.1 ?
C64 C65 C66 . . 120.1(2) ?
C64 C65 H65 . . 119.9 ?
C66 C65 H65 . . 119.9 ?
C65 C66 C61 . . 120.8(2) ?
C65 C66 H66 . . 119.6 ?
C61 C66 H66 . . 119.6 ?
C72 C71 C76 . . 119.0(2) ?
C72 C71 P1 . . 118.48(17) ?
C76 C71 P1 . . 122.41(17) ?
C73 C72 C71 . . 120.3(2) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C74 C73 C72 . . 120.0(2) ?
C74 C73 H73 . . 120.0 ?
C72 C73 H73 . . 120.0 ?
C73 C74 C75 . . 120.6(2) ?
C73 C74 H74 . . 119.7 ?
C75 C74 H74 . . 119.7 ?
C76 C75 C74 . . 119.6(2) ?
C76 C75 H75 . . 120.2 ?
C74 C75 H75 . . 120.2 ?
C75 C76 C71 . . 120.6(2) ?
C75 C76 H76 . . 119.7 ?
C71 C76 H76 . . 119.7 ?
C86 C81 C82 . . 118.7(2) ?
C86 C81 P2 . . 121.97(18) ?
C82 C81 P2 . . 119.20(17) ?
C83 C82 C81 . . 120.5(2) ?
C83 C82 H82 . . 119.7 ?
C81 C82 H82 . . 119.7 ?
C82 C83 C84 . . 120.2(2) ?
C82 C83 H83 . . 119.9 ?
C84 C83 H83 . . 119.9 ?
C85 C84 C83 . . 119.7(2) ?
C85 C84 H84 . . 120.2 ?
C83 C84 H84 . . 120.2 ?
C84 C85 C86 . . 120.6(2) ?
C84 C85 H85 . . 119.7 ?
C86 C85 H85 . . 119.7 ?
C85 C86 C81 . . 120.3(2) ?
C85 C86 H86 . . 119.8 ?
C81 C86 H86 . . 119.8 ?
C92 C91 C96 . . 119.3(2) ?
C92 C91 P2 . . 119.45(18) ?
C96 C91 P2 . . 121.2(2) ?
C91 C92 C93 . . 121.2(3) ?
C91 C92 H92 . . 119.4 ?
C93 C92 H92 . . 119.4 ?
C94 C93 C92 . . 119.6(3) ?
C94 C93 H93 . . 120.2 ?
C92 C93 H93 . . 120.2 ?
C93 C94 C95 . . 120.7(3) ?
C93 C94 H94 . . 119.7 ?
C95 C94 H94 . . 119.7 ?
C94 C95 C96 . . 120.4(3) ?
C94 C95 H95 . . 119.8 ?
C96 C95 H95 . . 119.8 ?
C91 C96 C95 . . 118.8(3) ?
C91 C96 H96 . . 120.6 ?
C95 C96 H96 . . 120.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C8 . . . . 170.59(18) ?
Cu1 N1 N2 C8 . . . . -16.2(2) ?
C1 N1 N2 C7 . . . . -0.5(2) ?
Cu1 N1 N2 C7 . . . . 172.70(13) ?
N2 N1 C1 C2 . . . . 0.0(2) ?
Cu1 N1 C1 C2 . . . . -169.60(18) ?
N1 C1 C2 C3 . . . . -176.8(3) ?
N1 C1 C2 C7 . . . . 0.6(3) ?
C7 C2 C3 C4 . . . . 2.1(4) ?
C1 C2 C3 C4 . . . . 179.2(3) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C3 C4 C5 C6 . . . . -1.4(4) ?
C3 C4 C5 C31 . . . . 178.4(2) ?
C4 C5 C6 C7 . . . . 0.7(3) ?
C31 C5 C6 C7 . . . . -179.1(2) ?
N1 N2 C7 C6 . . . . -179.3(2) ?
C8 N2 C7 C6 . . . . 11.3(4) ?
N1 N2 C7 C2 . . . . 0.9(2) ?
C8 N2 C7 C2 . . . . -168.5(2) ?
C5 C6 C7 N2 . . . . -178.4(2) ?
C5 C6 C7 C2 . . . . 1.4(3) ?
C3 C2 C7 N2 . . . . 177.0(2) ?
C1 C2 C7 N2 . . . . -0.9(2) ?
C3 C2 C7 C6 . . . . -2.9(3) ?
C1 C2 C7 C6 . . . . 179.3(2) ?
C11 N3 C8 N2 . . . . -172.22(17) ?
Cu1 N3 C8 N2 . . . . 3.4(2) ?
C11 N3 C8 C9 . . . . 6.8(3) ?
Cu1 N3 C8 C9 . . . . -177.61(17) ?
N1 N2 C8 N3 . . . . 8.9(3) ?
C7 N2 C8 N3 . . . . 177.7(2) ?
N1 N2 C8 C9 . . . . -170.23(17) ?
C7 N2 C8 C9 . . . . -1.4(3) ?
C8 N3 C11 C12 . . . . 72.6(3) ?
Cu1 N3 C11 C12 . . . . -102.4(2) ?
C8 N3 C11 C16 . . . . -111.1(2) ?
Cu1 N3 C11 C16 . . . . 74.0(2) ?
C16 C11 C12 C13 . . . . -0.1(3) ?
N3 C11 C12 C13 . . . . 176.16(18) ?
C16 C11 C12 C17 . . . . -179.6(2) ?
N3 C11 C12 C17 . . . . -3.4(3) ?
C11 C12 C13 C14 . . . . 1.9(3) ?
C17 C12 C13 C14 . . . . -178.6(2) ?
C12 C13 C14 C15 . . . . -1.4(3) ?
C13 C14 C15 C16 . . . . -1.0(3) ?
C14 C15 C16 C11 . . . . 2.7(3) ?
C14 C15 C16 C20 . . . . -179.5(2) ?
C12 C11 C16 C15 . . . . -2.1(3) ?
N3 C11 C16 C15 . . . . -178.44(19) ?
C12 C11 C16 C20 . . . . 180.00(19) ?
N3 C11 C16 C20 . . . . 3.7(3) ?
C13 C12 C17 C19 . . . . -61.3(2) ?
C11 C12 C17 C19 . . . . 118.3(2) ?
C13 C12 C17 C18 . . . . 61.1(3) ?
C11 C12 C17 C18 . . . . -119.4(2) ?
C15 C16 C20 C22 . . . . 33.6(3) ?
C11 C16 C20 C22 . . . . -148.6(2) ?
C15 C16 C20 C21 . . . . -91.3(3) ?
C11 C16 C20 C21 . . . . 86.5(2) ?
C32 O2 C31 O1 . . . . 0.7(3) ?
C32 O2 C31 C5 . . . . -179.6(2) ?
C6 C5 C31 O1 . . . . 173.2(2) ?
C4 C5 C31 O1 . . . . -6.6(4) ?
C6 C5 C31 O2 . . . . -6.4(3) ?
C4 C5 C31 O2 . . . . 173.7(2) ?
C71 P1 C41 C42 . . . . 85.82(18) ?
C61 P1 C41 C42 . . . . -166.93(17) ?
Cu1 P1 C41 C42 . . . . -43.53(18) ?
C71 P1 C41 C46 . . . . -101.50(19) ?
C61 P1 C41 C46 . . . . 5.7(2) ?
Cu1 P1 C41 C46 . . . . 129.15(17) ?
C52 O3 C42 C43 . . . . -31.7(3) ?
C52 O3 C42 C41 . . . . 148.4(2) ?
C46 C41 C42 C43 . . . . -0.7(3) ?
P1 C41 C42 C43 . . . . 172.38(17) ?
C46 C41 C42 O3 . . . . 179.19(18) ?
P1 C41 C42 O3 . . . . -7.7(3) ?
O3 C42 C43 C44 . . . . 180.0(2) ?
C41 C42 C43 C44 . . . . -0.1(3) ?
C42 C43 C44 C45 . . . . 0.7(3) ?
C43 C44 C45 C46 . . . . -0.5(4) ?
C44 C45 C46 C41 . . . . -0.4(3) ?
C42 C41 C46 C45 . . . . 1.0(3) ?
P1 C41 C46 C45 . . . . -171.69(17) ?
C91 P2 C51 C56 . . . . -95.6(2) ?
C81 P2 C51 C56 . . . . 10.6(2) ?
Cu1 P2 C51 C56 . . . . 136.08(19) ?
C91 P2 C51 C52 . . . . 85.46(19) ?
C81 P2 C51 C52 . . . . -168.34(18) ?
Cu1 P2 C51 C52 . . . . -42.8(2) ?
C42 O3 C52 C53 . . . . 102.6(2) ?
C42 O3 C52 C51 . . . . -81.3(2) ?
C56 C51 C52 C53 . . . . -1.2(3) ?
P2 C51 C52 C53 . . . . 177.81(18) ?
C56 C51 C52 O3 . . . . -177.1(2) ?
P2 C51 C52 O3 . . . . 1.9(3) ?
O3 C52 C53 C54 . . . . 176.8(2) ?
C51 C52 C53 C54 . . . . 0.8(4) ?
C52 C53 C54 C55 . . . . 0.0(4) ?
C53 C54 C55 C56 . . . . -0.3(4) ?
C54 C55 C56 C51 . . . . -0.2(4) ?
C52 C51 C56 C55 . . . . 0.9(4) ?
P2 C51 C56 C55 . . . . -178.1(2) ?
C71 P1 C61 C62 . . . . 17.5(2) ?
C41 P1 C61 C62 . . . . -90.6(2) ?
Cu1 P1 C61 C62 . . . . 149.92(16) ?
C71 P1 C61 C66 . . . . -158.27(17) ?
C41 P1 C61 C66 . . . . 93.63(18) ?
Cu1 P1 C61 C66 . . . . -25.90(19) ?
C66 C61 C62 C63 . . . . -0.1(3) ?
P1 C61 C62 C63 . . . . -175.89(17) ?
C61 C62 C63 C64 . . . . -0.5(3) ?
C62 C63 C64 C65 . . . . 0.2(3) ?
C63 C64 C65 C66 . . . . 0.6(3) ?
C64 C65 C66 C61 . . . . -1.2(3) ?
C62 C61 C66 C65 . . . . 0.9(3) ?
P1 C61 C66 C65 . . . . 176.97(17) ?
C41 P1 C71 C72 . . . . -157.93(18) ?
C61 P1 C71 C72 . . . . 94.03(19) ?
Cu1 P1 C71 C72 . . . . -35.4(2) ?
C41 P1 C71 C76 . . . . 25.9(2) ?
C61 P1 C71 C76 . . . . -82.1(2) ?
Cu1 P1 C71 C76 . . . . 148.49(16) ?
C76 C71 C72 C73 . . . . 1.7(3) ?
P1 C71 C72 C73 . . . . -174.53(17) ?
C71 C72 C73 C74 . . . . -1.4(3) ?
C72 C73 C74 C75 . . . . 0.0(4) ?
C73 C74 C75 C76 . . . . 1.1(4) ?
C74 C75 C76 C71 . . . . -0.7(4) ?
C72 C71 C76 C75 . . . . -0.6(3) ?
P1 C71 C76 C75 . . . . 175.46(18) ?
C91 P2 C81 C86 . . . . -12.2(2) ?
C51 P2 C81 C86 . . . . -118.03(19) ?
Cu1 P2 C81 C86 . . . . 122.62(17) ?
C91 P2 C81 C82 . . . . 171.38(19) ?
C51 P2 C81 C82 . . . . 65.5(2) ?
Cu1 P2 C81 C82 . . . . -53.8(2) ?
C86 C81 C82 C83 . . . . 1.5(3) ?
P2 C81 C82 C83 . . . . 178.10(18) ?
C81 C82 C83 C84 . . . . -1.8(4) ?
C82 C83 C84 C85 . . . . 0.5(4) ?
C83 C84 C85 C86 . . . . 1.1(4) ?
C84 C85 C86 C81 . . . . -1.4(4) ?
C82 C81 C86 C85 . . . . 0.1(3) ?
P2 C81 C86 C85 . . . . -176.40(18) ?
C51 P2 C91 C92 . . . . -146.41(19) ?
C81 P2 C91 C92 . . . . 106.7(2) ?
Cu1 P2 C91 C92 . . . . -26.3(2) ?
C51 P2 C91 C96 . . . . 34.4(2) ?
C81 P2 C91 C96 . . . . -72.5(2) ?
Cu1 P2 C91 C96 . . . . 154.50(17) ?
C96 C91 C92 C93 . . . . -0.1(4) ?
P2 C91 C92 C93 . . . . -179.28(19) ?
C91 C92 C93 C94 . . . . -0.9(4) ?
C92 C93 C94 C95 . . . . 1.2(4) ?
C93 C94 C95 C96 . . . . -0.4(5) ?
C92 C91 C96 C95 . . . . 0.8(4) ?
P2 C91 C96 C95 . . . . -180.0(2) ?
C94 C95 C96 C91 . . . . -0.6(4) ?

####################################################################### 
# 
# 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_dan8271
_database_code_depnum_ccdc_archive 'CCDC 1588521'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 N3 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         403.51

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.0322(7)
_cell_length_b                   5.8421(2)
_cell_length_c                   19.3439(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.8170(10)
_cell_angle_gamma                90
_cell_volume                     2155.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9542
_cell_measurement_theta_min      2.5620
_cell_measurement_theta_max      26.4275
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864

_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            29705
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_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_number_total             4423
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1086
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         4423
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.1093P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.60194(6) 1.1383(2) 0.75896(7) 0.0168(3) Uani d . . . 1 . .
N N2 0.65422(6) 1.0177(2) 0.74234(6) 0.0131(3) Uani d . . . 1 . .
N N3 0.77163(6) 0.9384(2) 0.77090(6) 0.0123(3) Uani d . . . 1 . .
O O1 0.70844(7) 0.0746(3) 0.49185(8) 0.0462(4) Uani d . . . 1 . .
O O2 0.60771(6) -0.12288(19) 0.45542(6) 0.0220(3) Uani d . . . 1 . .
C C1 0.54274(8) 1.0422(3) 0.72115(8) 0.0175(3) Uani d . . . 1 . .
H H1 0.4979 1.0917 0.7221 0.021 Uiso calc U . R 1 . .
C C2 0.55357(7) 0.8557(3) 0.67877(7) 0.0146(3) Uani d . . . 1 . .
C C3 0.50961(8) 0.6986(3) 0.63099(8) 0.0172(3) Uani d . . . 1 . .
H H3 0.4602 0.705 0.6212 0.021 Uiso calc U . R 1 . .
C C4 0.53948(8) 0.5357(3) 0.59868(8) 0.0173(3) Uani d . . . 1 . .
H H4 0.5104 0.4252 0.5676 0.021 Uiso calc U . R 1 . .
C C5 0.61307(8) 0.5293(3) 0.61089(7) 0.0153(3) Uani d . . . 1 . .
C C6 0.65726(7) 0.6847(2) 0.65804(7) 0.0140(3) Uani d . . . 1 . .
H H6 0.7065 0.6826 0.6661 0.017 Uiso calc U . R 1 . .
C C7 0.62658(7) 0.8439(2) 0.69306(7) 0.0127(3) Uani d . . . 1 . .
C C8 0.72527(7) 1.0774(2) 0.77737(7) 0.0125(3) Uani d . . . 1 . .
C C9 0.73553(8) 1.3009(3) 0.81703(8) 0.0179(3) Uani d . . . 1 . .
H H9A 0.7858 1.3348 0.8361 0.027 Uiso calc U . R 1 . .
H H9B 0.7156 1.2915 0.8573 0.027 Uiso calc U . R 1 . .
H H9C 0.712 1.4228 0.7836 0.027 Uiso calc U . R 1 . .
C C11 0.84440(7) 0.9949(2) 0.80185(7) 0.0122(3) Uani d . . . 1 . .
C C12 0.88222(7) 0.9021(2) 0.86966(7) 0.0136(3) Uani d . . . 1 . .
C C13 0.95342(8) 0.9511(3) 0.89718(8) 0.0171(3) Uani d . . . 1 . .
H H13 0.9796 0.89 0.9429 0.021 Uiso calc U . R 1 . .
C C14 0.98699(8) 1.0872(3) 0.85921(8) 0.0188(3) Uani d . . . 1 . .
H H14 1.0355 1.1212 0.8793 0.023 Uiso calc U . R 1 . .
C C15 0.94938(8) 1.1730(3) 0.79193(8) 0.0177(3) Uani d . . . 1 . .
H H15 0.9726 1.2647 0.7658 0.021 Uiso calc U . R 1 . .
C C16 0.87800(8) 1.1278(2) 0.76161(8) 0.0141(3) Uani d . . . 1 . .
C C17 0.84662(8) 0.7575(2) 0.91347(8) 0.0152(3) Uani d . . . 1 . .
H H17 0.8007 0.704 0.8799 0.018 Uiso calc U . R 1 . .
C C18 0.83141(8) 0.9007(3) 0.97362(8) 0.0190(3) Uani d . . . 1 . .
H H18A 0.8755 0.9612 1.0061 0.028 Uiso calc U . R 1 . .
H H18B 0.8088 0.8041 1.0014 0.028 Uiso calc U . R 1 . .
H H18C 0.8003 1.028 0.9517 0.028 Uiso calc U . R 1 . .
C C19 0.88979(9) 0.5450(3) 0.94632(9) 0.0224(3) Uani d . . . 1 . .
H H19A 0.9033 0.4632 0.9084 0.034 Uiso calc U . R 1 . .
H H19B 0.8616 0.4439 0.9668 0.034 Uiso calc U . R 1 . .
H H19C 0.9321 0.5921 0.9848 0.034 Uiso calc U . R 1 . .
C C20 0.83926(8) 1.2218(3) 0.68666(8) 0.0167(3) Uani d . . . 1 . .
H H20 0.789 1.1751 0.6745 0.02 Uiso calc U . R 1 . .
C C21 0.84226(8) 1.4843(3) 0.68646(9) 0.0202(3) Uani d . . . 1 . .
H H21A 0.8211 1.5449 0.7221 0.03 Uiso calc U . R 1 . .
H H21B 0.8164 1.5415 0.638 0.03 Uiso calc U . R 1 . .
H H21C 0.8912 1.5341 0.6991 0.03 Uiso calc U . R 1 . .
C C22 0.86880(9) 1.1216(3) 0.62868(8) 0.0234(4) Uani d . . . 1 . .
H H22A 0.9178 1.169 0.6388 0.035 Uiso calc U . R 1 . .
H H22B 0.8412 1.1777 0.5807 0.035 Uiso calc U . R 1 . .
H H22C 0.8662 0.9542 0.6296 0.035 Uiso calc U . R 1 . .
C C31 0.64434(8) 0.3640(3) 0.57267(8) 0.0184(3) Uani d . . . 1 . .
H H31 0.6919 0.389 0.5753 0.022 Uiso calc U . R 1 . .
C C32 0.61298(8) 0.1823(3) 0.53460(8) 0.0184(3) Uani d . . . 1 . .
H H32 0.5667 0.1425 0.5336 0.022 Uiso calc U . R 1 . .
C C33 0.64971(8) 0.0428(3) 0.49396(8) 0.0216(3) Uani d . . . 1 . .
C C34 0.63760(9) -0.2606(3) 0.41037(10) 0.0280(4) Uani d . . . 1 . .
H H34A 0.6575 -0.1604 0.3811 0.042 Uiso calc U . R 1 . .
H H34B 0.601 -0.3567 0.3783 0.042 Uiso calc U . R 1 . .
H H34C 0.6747 -0.3581 0.4412 0.042 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.3139(19) ?
N1 N2 . 1.3793(16) ?
N2 C7 . 1.3871(18) ?
N2 C8 . 1.4200(18) ?
N3 C8 . 1.2681(18) ?
N3 C11 . 1.4348(18) ?
O1 C33 . 1.204(2) ?
O2 C33 . 1.3480(19) ?
O2 C34 . 1.4438(19) ?
C1 C2 . 1.419(2) ?
C1 H1 . 0.95 ?
C2 C7 . 1.4045(19) ?
C2 C3 . 1.405(2) ?
C3 C4 . 1.372(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.420(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(2) ?
C5 C31 . 1.468(2) ?
C6 C7 . 1.399(2) ?
C6 H6 . 0.95 ?
C8 C9 . 1.497(2) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C11 C12 . 1.4074(19) ?
C11 C16 . 1.408(2) ?
C12 C13 . 1.391(2) ?
C12 C17 . 1.520(2) ?
C13 C14 . 1.388(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.395(2) ?
C15 H15 . 0.95 ?
C16 C20 . 1.522(2) ?
C17 C19 . 1.535(2) ?
C17 C18 . 1.537(2) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.535(2) ?
C20 C22 . 1.535(2) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C31 C32 . 1.334(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.476(2) ?
C32 H32 . 0.95 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 N2 . . 105.79(12) ?
N1 N2 C7 . . 111.25(11) ?
N1 N2 C8 . . 119.02(11) ?
C7 N2 C8 . . 129.69(12) ?
C8 N3 C11 . . 119.51(12) ?
C33 O2 C34 . . 115.46(12) ?
N1 C1 C2 . . 112.23(13) ?
N1 C1 H1 . . 123.9 ?
C2 C1 H1 . . 123.9 ?
C7 C2 C3 . . 120.17(13) ?
C7 C2 C1 . . 104.96(13) ?
C3 C2 C1 . . 134.87(14) ?
C4 C3 C2 . . 118.68(14) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 121.15(14) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C6 C5 C4 . . 120.70(14) ?
C6 C5 C31 . . 118.30(13) ?
C4 C5 C31 . . 120.97(13) ?
C5 C6 C7 . . 117.67(13) ?
C5 C6 H6 . . 121.2 ?
C7 C6 H6 . . 121.2 ?
N2 C7 C6 . . 132.65(13) ?
N2 C7 C2 . . 105.77(12) ?
C6 C7 C2 . . 121.53(13) ?
N3 C8 N2 . . 116.94(13) ?
N3 C8 C9 . . 128.28(13) ?
N2 C8 C9 . . 114.78(12) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C12 C11 C16 . . 121.04(13) ?
C12 C11 N3 . . 119.25(12) ?
C16 C11 N3 . . 119.53(12) ?
C13 C12 C11 . . 118.29(13) ?
C13 C12 C17 . . 120.14(13) ?
C11 C12 C17 . . 121.55(13) ?
C14 C13 C12 . . 121.43(14) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C15 C14 C13 . . 119.55(14) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.35(14) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C11 . . 118.29(13) ?
C15 C16 C20 . . 119.38(13) ?
C11 C16 C20 . . 122.33(13) ?
C12 C17 C19 . . 112.29(12) ?
C12 C17 C18 . . 110.78(12) ?
C19 C17 C18 . . 110.10(12) ?
C12 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 C21 . . 110.73(12) ?
C16 C20 C22 . . 111.10(13) ?
C21 C20 C22 . . 110.79(12) ?
C16 C20 H20 . . 108.0 ?
C21 C20 H20 . . 108.0 ?
C22 C20 H20 . . 108.0 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C32 C31 C5 . . 126.85(15) ?
C32 C31 H31 . . 116.6 ?
C5 C31 H31 . . 116.6 ?
C31 C32 C33 . . 120.39(14) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
O1 C33 O2 . . 122.89(15) ?
O1 C33 C32 . . 125.78(15) ?
O2 C33 C32 . . 111.26(13) ?
O2 C34 H34A . . 109.5 ?
O2 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O2 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C7 . . . . 0.17(15) ?
C1 N1 N2 C8 . . . . -177.77(12) ?
N2 N1 C1 C2 . . . . 0.23(16) ?
N1 C1 C2 C7 . . . . -0.53(17) ?
N1 C1 C2 C3 . . . . 179.14(16) ?
C7 C2 C3 C4 . . . . -0.3(2) ?
C1 C2 C3 C4 . . . . -179.95(16) ?
C2 C3 C4 C5 . . . . -2.2(2) ?
C3 C4 C5 C6 . . . . 2.0(2) ?
C3 C4 C5 C31 . . . . -176.10(14) ?
C4 C5 C6 C7 . . . . 0.7(2) ?
C31 C5 C6 C7 . . . . 178.86(13) ?
N1 N2 C7 C6 . . . . 176.92(14) ?
C8 N2 C7 C6 . . . . -5.4(2) ?
N1 N2 C7 C2 . . . . -0.50(15) ?
C8 N2 C7 C2 . . . . 177.16(13) ?
C5 C6 C7 N2 . . . . 179.71(14) ?
C5 C6 C7 C2 . . . . -3.2(2) ?
C3 C2 C7 N2 . . . . -179.13(13) ?
C1 C2 C7 N2 . . . . 0.59(15) ?
C3 C2 C7 C6 . . . . 3.1(2) ?
C1 C2 C7 C6 . . . . -177.18(13) ?
C11 N3 C8 N2 . . . . 176.75(11) ?
C11 N3 C8 C9 . . . . -2.6(2) ?
N1 N2 C8 N3 . . . . 167.58(12) ?
C7 N2 C8 N3 . . . . -9.9(2) ?
N1 N2 C8 C9 . . . . -13.00(17) ?
C7 N2 C8 C9 . . . . 169.50(13) ?
C8 N3 C11 C12 . . . . 98.77(16) ?
C8 N3 C11 C16 . . . . -86.00(17) ?
C16 C11 C12 C13 . . . . 2.1(2) ?
N3 C11 C12 C13 . . . . 177.22(12) ?
C16 C11 C12 C17 . . . . -179.71(13) ?
N3 C11 C12 C17 . . . . -4.6(2) ?
C11 C12 C13 C14 . . . . -0.2(2) ?
C17 C12 C13 C14 . . . . -178.43(13) ?
C12 C13 C14 C15 . . . . -1.2(2) ?
C13 C14 C15 C16 . . . . 0.7(2) ?
C14 C15 C16 C11 . . . . 1.1(2) ?
C14 C15 C16 C20 . . . . -178.65(14) ?
C12 C11 C16 C15 . . . . -2.5(2) ?
N3 C11 C16 C15 . . . . -177.66(13) ?
C12 C11 C16 C20 . . . . 177.24(13) ?
N3 C11 C16 C20 . . . . 2.1(2) ?
C13 C12 C17 C19 . . . . -45.14(18) ?
C11 C12 C17 C19 . . . . 136.66(14) ?
C13 C12 C17 C18 . . . . 78.43(17) ?
C11 C12 C17 C18 . . . . -99.77(15) ?
C15 C16 C20 C21 . . . . -60.78(18) ?
C11 C16 C20 C21 . . . . 119.46(15) ?
C15 C16 C20 C22 . . . . 62.79(18) ?
C11 C16 C20 C22 . . . . -116.97(15) ?
C6 C5 C31 C32 . . . . 169.05(15) ?
C4 C5 C31 C32 . . . . -12.8(2) ?
C5 C31 C32 C33 . . . . 174.77(14) ?
C34 O2 C33 O1 . . . . -0.5(2) ?
C34 O2 C33 C32 . . . . 176.54(13) ?
C31 C32 C33 O1 . . . . 1.0(3) ?
C31 C32 C33 O2 . . . . -175.95(14) ?

