#------------------------------------------------------------------------------
#$Date: 2019-11-26 09:27:15 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/33/4133341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133341
loop_
_publ_author_name
'Cirulli, Martina'
'Kaur, Amanpreet'
'Lewis, James E. M.'
'Zhang, Zhihui'
'Kitchen, Jonathan A.'
'Goldup, Stephen M.'
'Roessler, Maxie M.'
_publ_section_title
;
 Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond
 on Structure and Electronic Properties.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              879
_journal_page_last               889
_journal_paper_doi               10.1021/jacs.8b09715
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C69 H81 Cu N9 O2, 0.25(C4 H10 O), F6 P'
_chemical_formula_sum            'C70 H83.5 Cu F6 N9 O2.25 P'
_chemical_formula_weight         1295.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-12
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                107.853(2)
_cell_angle_beta                 93.183(2)
_cell_angle_gamma                108.418(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4007(2)
_cell_length_b                   15.0780(3)
_cell_length_c                   22.0734(4)
_cell_measurement_reflns_used    27803
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.9540
_cell_measurement_theta_min      3.1270
_cell_volume                     3377.56(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9374
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -112.00  21.00   1.00   50.00    --  -22.20 -72.00  30.00  133
  2  ω   -112.00  21.00   1.00   50.00    --  -22.20 -72.00 -60.00  133
  3  ω   -112.00  21.00   1.00   50.00    --  -22.20 -72.00 150.00  133
  4  ω   -112.00  21.00   1.00   50.00    --  -22.20 -72.00   0.00  133
  5  ω    -67.00  67.00   1.00   50.00    --  -22.20  38.00 150.00  134
  6  ω   -112.00  22.00   1.00   50.00    --  -22.20 -38.00-180.00  134
  7  ω   -112.00  21.00   1.00   50.00    --  -22.20 -72.00-150.00  133
  8  ω    -66.00  44.00   1.00   50.00    --  -22.20  72.00  30.00  110
  9  ω    -66.00  67.00   1.00   50.00    --  -22.20  72.00 -90.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155635000
_diffrn_orient_matrix_UB_12      -0.0089954000
_diffrn_orient_matrix_UB_13      -0.0334242000
_diffrn_orient_matrix_UB_21      0.0381034000
_diffrn_orient_matrix_UB_22      0.0496734000
_diffrn_orient_matrix_UB_23      0.0045637000
_diffrn_orient_matrix_UB_31      0.0522678000
_diffrn_orient_matrix_UB_32      -0.0153598000
_diffrn_orient_matrix_UB_33      -0.0059232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1365
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+4.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11733
_reflns_number_total             13273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09715_si_010.cif
_cod_data_source_block           6-Cu(I)
_cod_original_cell_volume        3377.55(12)
_cod_original_formula_sum        'C70 H83.50 Cu F6 N9 O2.25 P'
_cod_database_code               4133341
_chemical_oxdiff_usercomment     888/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.922
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O71(0.25) C70(0.25) H70A(0.25) H70B(0.25) H70C(0.25) C71(0.25)
 H71A(0.25) H71B(0.25) C72(0.25) H72A(0.25) H72B(0.25) C73(0.25) H73A(0.25)
 H73B(0.25) H73C(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C71(H71A,H71B), C72(H72A,H72B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18),
 C19(H19), C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C36(H36), C37(H37),
  C38(H38), C41(H41), C43(H43), C45(H45), C47(H47), C57(H57), C59(H59), C61(H61)
3.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C)
;
_shelx_shelxl_version_number     2018/1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.830
_oxdiff_exptl_absorpt_empirical_full_min 0.665
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.44356(3) 0.26889(2) 0.60741(2) 0.02116(9) Uani 1 1 d . . . . .
O1 O 0.22088(17) 0.56871(14) 0.84483(8) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.5145(2) 0.81376(17) 0.80063(11) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.41537(19) 0.13604(15) 0.62022(9) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.59210(19) 0.24194(15) 0.56928(9) 0.0203(4) Uani 1 1 d . . . . .
N7 N 0.47772(19) 0.38084(15) 0.69803(9) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.5451(2) 0.41142(16) 0.75543(9) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.52032(19) 0.49258(15) 0.79079(9) 0.0198(4) Uani 1 1 d . . . . .
N6 N 0.32422(18) 0.33621(14) 0.58743(9) 0.0164(4) Uani 1 1 d . . . . .
N5 N 0.2890(2) 0.15387(17) 0.48431(10) 0.0331(6) Uani 1 1 d . . . . .
N8 N 0.2747(3) 0.08739(18) 0.42754(10) 0.0361(6) Uani 1 1 d . . . . .
N9 N 0.2177(2) 0.11390(14) 0.38391(9) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.3212(3) 0.0853(2) 0.64367(12) 0.0273(6) Uani 1 1 d . . . . .
C2 C 0.2992(3) -0.0142(2) 0.63666(14) 0.0338(6) Uani 1 1 d . . . . .
H2 H 0.229904 -0.050251 0.651894 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3789(3) -0.0597(2) 0.60745(13) 0.0342(7) Uani 1 1 d . . . . .
H3 H 0.364862 -0.127354 0.602168 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4794(3) -0.00588(19) 0.58596(12) 0.0287(6) Uani 1 1 d . . . . .
H4 H 0.536496 -0.035441 0.566617 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4956(2) 0.09239(18) 0.59311(11) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.6032(2) 0.15681(18) 0.57288(11) 0.0218(5) Uani 1 1 d . . . . .
C7 C 0.7087(3) 0.1319(2) 0.55922(12) 0.0291(6) Uani 1 1 d . . . . .
H7 H 0.714728 0.072070 0.562438 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8043(3) 0.1957(2) 0.54092(13) 0.0345(7) Uani 1 1 d . . . . .
H8 H 0.877825 0.180735 0.531981 0.041 Uiso 1 1 calc R . . . .
C9 C 0.7925(3) 0.2814(2) 0.53572(13) 0.0329(6) Uani 1 1 d . . . . .
H9 H 0.857239 0.325521 0.522655 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6845(3) 0.3027(2) 0.54980(11) 0.0256(6) Uani 1 1 d . . . . .
C11 C 0.6647(3) 0.3927(2) 0.54243(13) 0.0320(6) Uani 1 1 d . . . . .
H11A H 0.577459 0.373012 0.520767 0.038 Uiso 1 1 calc R . . . .
H11B H 0.721283 0.416606 0.513876 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6879(3) 0.4787(2) 0.60573(13) 0.0323(6) Uani 1 1 d . . . . .
H12A H 0.633837 0.455416 0.635370 0.039 Uiso 1 1 calc R . . . .
H12B H 0.776428 0.502087 0.626661 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6595(4) 0.5638(2) 0.59323(16) 0.0525(10) Uani 1 1 d . . . . .
H13A H 0.732689 0.601778 0.578152 0.063 Uiso 1 1 calc R . . . .
H13B H 0.587543 0.535058 0.557401 0.063 Uiso 1 1 calc R . . . .
C14 C 0.6298(3) 0.6362(2) 0.64904(14) 0.0370(7) Uani 1 1 d . . . . .
C15 C 0.6843(3) 0.6631(2) 0.71315(14) 0.0340(6) Uani 1 1 d . . . . .
H15 H 0.747638 0.638661 0.722851 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6477(3) 0.7247(2) 0.76278(14) 0.0337(6) Uani 1 1 d . . . . .
H16 H 0.685729 0.742344 0.806213 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5546(3) 0.7609(2) 0.74888(15) 0.0351(7) Uani 1 1 d . . . . .
C18 C 0.5051(3) 0.7393(2) 0.68494(16) 0.0406(7) Uani 1 1 d . . . . .
H18 H 0.446229 0.767448 0.674704 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5421(3) 0.6773(2) 0.63699(15) 0.0409(7) Uani 1 1 d . . . . .
H19 H 0.506104 0.661742 0.593489 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3953(3) 0.8246(2) 0.78789(17) 0.0429(8) Uani 1 1 d . . . . .
H20A H 0.340253 0.766333 0.751204 0.051 Uiso 1 1 calc R . . . .
H20B H 0.407669 0.885063 0.776448 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3365(3) 0.8323(2) 0.84680(17) 0.0456(8) Uani 1 1 d . . . . .
H21A H 0.254825 0.840199 0.838328 0.055 Uiso 1 1 calc R . . . .
H21B H 0.390685 0.892749 0.882318 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3152(3) 0.7428(2) 0.86860(14) 0.0344(6) Uani 1 1 d . . . . .
H22A H 0.396315 0.733367 0.875494 0.041 Uiso 1 1 calc R . . . .
H22B H 0.285126 0.756895 0.910534 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2217(3) 0.6473(2) 0.82110(13) 0.0296(6) Uani 1 1 d . . . . .
H23A H 0.137114 0.652156 0.817581 0.036 Uiso 1 1 calc R . . . .
H23B H 0.246459 0.634427 0.777847 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1668(2) 0.4722(2) 0.80277(12) 0.0259(6) Uani 1 1 d . . . . .
C25 C 0.0977(2) 0.4451(2) 0.74182(12) 0.0264(6) Uani 1 1 d . . . . .
H25 H 0.080039 0.493529 0.727515 0.032 Uiso 1 1 calc R . . . .
C26 C 0.0551(2) 0.3455(2) 0.70219(13) 0.0281(6) Uani 1 1 d . . . . .
H26 H 0.008903 0.327194 0.660398 0.034 Uiso 1 1 calc R . . . .
C27 C 0.0774(2) 0.2723(2) 0.72135(13) 0.0274(6) Uani 1 1 d . . . . .
C28 C 0.1417(3) 0.3013(2) 0.78403(13) 0.0299(6) Uani 1 1 d . . . . .
H28 H 0.155129 0.252299 0.799304 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1862(3) 0.3995(2) 0.82425(13) 0.0304(6) Uani 1 1 d . . . . .
H29 H 0.229989 0.417387 0.866551 0.037 Uiso 1 1 calc R . . . .
C30 C 0.0302(3) 0.1646(2) 0.67732(14) 0.0322(6) Uani 1 1 d . . . . .
H30A H -0.045345 0.152982 0.647393 0.039 Uiso 1 1 calc R . . . .
H30B H 0.004177 0.122032 0.704055 0.039 Uiso 1 1 calc R . . . .
C31 C 0.1240(3) 0.1308(2) 0.63705(13) 0.0313(6) Uani 1 1 d . . . . .
H31A H 0.082172 0.060950 0.608229 0.038 Uiso 1 1 calc R . . . .
H31B H 0.149920 0.172244 0.609585 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2403(3) 0.1387(2) 0.67901(13) 0.0303(6) Uani 1 1 d . . . . .
H32A H 0.291976 0.209963 0.699994 0.036 Uiso 1 1 calc R . . . .
H32B H 0.213300 0.111764 0.713590 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4381(2) 0.51299(18) 0.75590(11) 0.0190(5) Uani 1 1 d . . . . .
H33 H 0.405994 0.565551 0.769580 0.023 Uiso 1 1 calc R . . . .
C34 C 0.4111(2) 0.44064(17) 0.69602(11) 0.0165(5) Uani 1 1 d . . . . .
C35 C 0.3299(2) 0.41960(16) 0.63595(10) 0.0156(5) Uani 1 1 d . . . . .
C36 C 0.2632(2) 0.47961(17) 0.62942(11) 0.0197(5) Uani 1 1 d . . . . .
H36 H 0.274926 0.540156 0.663226 0.024 Uiso 1 1 calc R . . . .
C37 C 0.1798(2) 0.45061(18) 0.57337(11) 0.0223(5) Uani 1 1 d . . . . .
H37 H 0.131501 0.489736 0.568295 0.027 Uiso 1 1 calc R . . . .
C38 C 0.1681(2) 0.36311(18) 0.52467(11) 0.0215(5) Uani 1 1 d . . . . .
H38 H 0.108428 0.339737 0.486389 0.026 Uiso 1 1 calc R . . . .
C39 C 0.2440(2) 0.30967(17) 0.53210(10) 0.0168(5) Uani 1 1 d . . . . .
C40 C 0.2407(2) 0.22265(17) 0.47778(11) 0.0191(5) Uani 1 1 d . . . . .
C41 C 0.1939(2) 0.19640(17) 0.41367(11) 0.0199(5) Uani 1 1 d . . . . .
H41 H 0.153328 0.229800 0.394520 0.024 Uiso 1 1 calc R . . . .
C42 C 0.1910(2) 0.05422(17) 0.31628(11) 0.0225(5) Uani 1 1 d . . . . .
C43 C 0.1029(3) 0.06339(19) 0.27504(12) 0.0300(6) Uani 1 1 d . . . . .
H43 H 0.063323 0.110770 0.290616 0.036 Uiso 1 1 calc R . . . .
C44 C 0.0730(3) 0.0019(2) 0.21010(13) 0.0347(7) Uani 1 1 d . . . . .
C45 C 0.1328(3) -0.0673(2) 0.19017(12) 0.0319(6) Uani 1 1 d . . . . .
H45 H 0.112489 -0.109568 0.146264 0.038 Uiso 1 1 calc R . . . .
C46 C 0.2209(3) -0.07734(19) 0.23150(12) 0.0273(6) Uani 1 1 d . . . . .
C47 C 0.2511(2) -0.01328(18) 0.29580(12) 0.0232(5) Uani 1 1 d . . . . .
H47 H 0.312704 -0.016282 0.325159 0.028 Uiso 1 1 calc R . . . .
C48 C -0.0264(4) 0.0111(2) 0.16390(14) 0.0469(9) Uani 1 1 d . . . . .
C49 C -0.0530(4) -0.0614(3) 0.09705(18) 0.0654(11) Uani 1 1 d . . . . .
H49A H 0.023045 -0.048755 0.077566 0.098 Uiso 1 1 calc GR . . . .
H49B H -0.119709 -0.054009 0.071206 0.098 Uiso 1 1 calc GR . . . .
H49C H -0.079926 -0.129183 0.098362 0.098 Uiso 1 1 calc GR . . . .
C50 C -0.1592(3) -0.0152(3) 0.18795(16) 0.0475(8) Uani 1 1 d . . . . .
H50A H -0.186723 -0.083878 0.187640 0.071 Uiso 1 1 calc GR . . . .
H50B H -0.221239 -0.008056 0.159005 0.071 Uiso 1 1 calc GR . . . .
H50C H -0.150842 0.030199 0.231904 0.071 Uiso 1 1 calc GR . . . .
C51 C 0.0060(3) 0.1170(2) 0.16740(17) 0.0484(9) Uani 1 1 d . . . . .
H51A H 0.011228 0.159069 0.211973 0.073 Uiso 1 1 calc GR . . . .
H51B H -0.059040 0.122304 0.139181 0.073 Uiso 1 1 calc GR . . . .
H51C H 0.086991 0.139079 0.153346 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.2851(3) -0.1545(2) 0.21024(13) 0.0346(7) Uani 1 1 d . . . . .
C53 C 0.2313(3) -0.2260(3) 0.14140(15) 0.0492(9) Uani 1 1 d . . . . .
H53A H 0.141050 -0.259846 0.137851 0.074 Uiso 1 1 calc GR . . . .
H53B H 0.272712 -0.275472 0.130629 0.074 Uiso 1 1 calc GR . . . .
H53C H 0.245631 -0.188824 0.111448 0.074 Uiso 1 1 calc GR . . . .
C54 C 0.4257(3) -0.1006(3) 0.21524(18) 0.0566(10) Uani 1 1 d . . . . .
H54A H 0.438446 -0.062072 0.186077 0.085 Uiso 1 1 calc GR . . . .
H54B H 0.467593 -0.149581 0.203139 0.085 Uiso 1 1 calc GR . . . .
H54C H 0.460972 -0.055771 0.259722 0.085 Uiso 1 1 calc GR . . . .
C55 C 0.2660(3) -0.2188(2) 0.25403(15) 0.0419(8) Uani 1 1 d . . . . .
H55A H 0.299196 -0.175669 0.299066 0.063 Uiso 1 1 calc GR . . . .
H55B H 0.310438 -0.265835 0.241166 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.176330 -0.255517 0.249643 0.063 Uiso 1 1 calc GR . . . .
C56 C 0.5855(2) 0.54654(18) 0.85602(11) 0.0213(5) Uani 1 1 d . . . . .
C57 C 0.5223(2) 0.5855(2) 0.90295(12) 0.0257(6) Uani 1 1 d . . . . .
H57 H 0.437055 0.578030 0.892163 0.031 Uiso 1 1 calc R . . . .
C58 C 0.5859(3) 0.6360(2) 0.96659(12) 0.0290(6) Uani 1 1 d . . . . .
C59 C 0.7114(3) 0.6463(2) 0.97903(12) 0.0298(6) Uani 1 1 d . . . . .
H59 H 0.755935 0.682276 1.021806 0.036 Uiso 1 1 calc R . . . .
C60 C 0.7750(2) 0.60660(19) 0.93188(12) 0.0245(5) Uani 1 1 d . . . . .
C61 C 0.7092(2) 0.55576(19) 0.86923(11) 0.0222(5) Uani 1 1 d . . . . .
H61 H 0.749304 0.527584 0.835766 0.027 Uiso 1 1 calc R . . . .
C62 C 0.9137(2) 0.6211(2) 0.94761(13) 0.0287(6) Uani 1 1 d . . . . .
C63 C 0.9925(3) 0.7216(3) 0.9440(2) 0.0657(12) Uani 1 1 d . . . . .
H63A H 0.977751 0.721115 0.899744 0.099 Uiso 1 1 calc GR . . . .
H63B H 1.081580 0.734083 0.956767 0.099 Uiso 1 1 calc GR . . . .
H63C H 0.968829 0.774256 0.973306 0.099 Uiso 1 1 calc GR . . . .
C64 C 0.9486(3) 0.5390(3) 0.90026(15) 0.0419(8) Uani 1 1 d . . . . .
H64A H 0.894010 0.473949 0.899960 0.063 Uiso 1 1 calc GR . . . .
H64B H 1.036204 0.548026 0.913700 0.063 Uiso 1 1 calc GR . . . .
H64C H 0.937980 0.542668 0.856826 0.063 Uiso 1 1 calc GR . . . .
C65 C 0.9454(3) 0.6198(3) 1.01521(15) 0.0571(11) Uani 1 1 d . . . . .
H65A H 0.932355 0.675943 1.047089 0.086 Uiso 1 1 calc GR . . . .
H65B H 1.033263 0.625259 1.023219 0.086 Uiso 1 1 calc GR . . . .
H65C H 0.890995 0.557316 1.018809 0.086 Uiso 1 1 calc GR . . . .
C66 C 0.5193(3) 0.6795(3) 1.02074(13) 0.0388(7) Uani 1 1 d . . . . .
C67 C 0.5434(4) 0.7880(3) 1.02814(15) 0.0534(10) Uani 1 1 d . . . . .
H67A H 0.633931 0.825081 1.038523 0.080 Uiso 1 1 calc GR . . . .
H67B H 0.502661 0.816919 1.063003 0.080 Uiso 1 1 calc GR . . . .
H67C H 0.509193 0.791735 0.987644 0.080 Uiso 1 1 calc GR . . . .
C68 C 0.3778(3) 0.6207(3) 1.00506(15) 0.0545(10) Uani 1 1 d . . . . .
H68A H 0.341225 0.628792 0.966737 0.082 Uiso 1 1 calc GR . . . .
H68B H 0.338339 0.645676 1.041760 0.082 Uiso 1 1 calc GR . . . .
H68C H 0.363394 0.550091 0.996688 0.082 Uiso 1 1 calc GR . . . .
C69 C 0.5701(3) 0.6741(3) 1.08527(14) 0.0490(9) Uani 1 1 d . . . . .
H69A H 0.563221 0.605410 1.079466 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.520985 0.695711 1.118108 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.658216 0.717569 1.099220 0.074 Uiso 1 1 calc GR . . . .
O71 O 0.500000 0.000000 0.000000 0.080(3) Uani 0.5 2 d S T P . .
C70 C 0.3022(15) 0.0118(13) 0.0405(9) 0.062(5) Uani 0.25 1 d . . . A 1
H70A H 0.275126 0.019765 0.000144 0.093 Uiso 0.25 1 calc GR . . A 1
H70B H 0.333846 0.076833 0.075015 0.093 Uiso 0.25 1 calc GR . . A 1
H70C H 0.230845 -0.032776 0.052015 0.093 Uiso 0.25 1 calc GR . . A 1
C71 C 0.4079(13) -0.0332(11) 0.0314(7) 0.043(3) Uani 0.25 1 d . . . A 1
H71A H 0.447684 -0.024272 0.074875 0.052 Uiso 0.25 1 calc R . . A 1
H71B H 0.367133 -0.105752 0.008579 0.052 Uiso 0.25 1 calc R . . A 1
C72 C 0.4026(14) 0.0156(12) 0.0120(7) 0.045(3) Uani 0.25 1 d . . . A 2
H72A H 0.356162 0.007801 -0.029676 0.054 Uiso 0.25 1 calc R . . A 2
H72B H 0.428115 0.086699 0.038773 0.054 Uiso 0.25 1 calc R . . A 2
C73 C 0.3143(19) -0.0376(15) 0.0423(9) 0.067(5) Uiso 0.25 1 d . . . A 2
H73A H 0.246394 -0.091004 0.009422 0.101 Uiso 0.25 1 calc GR . . A 2
H73B H 0.279666 0.007741 0.071202 0.101 Uiso 0.25 1 calc GR . . A 2
H73C H 0.355598 -0.066238 0.067349 0.101 Uiso 0.25 1 calc GR . . A 2
P1 P -0.08778(6) 0.29851(5) 0.36042(3) 0.02390(15) Uani 1 1 d . . . . .
F1 F -0.21658(15) 0.30071(13) 0.38487(8) 0.0393(4) Uani 1 1 d . . . . .
F2 F -0.01198(15) 0.39700(11) 0.42024(8) 0.0341(4) Uani 1 1 d . . . . .
F3 F -0.07332(15) 0.23202(11) 0.40292(7) 0.0295(3) Uani 1 1 d . . . . .
F4 F 0.04176(16) 0.29625(13) 0.33637(8) 0.0384(4) Uani 1 1 d . . . . .
F5 F -0.16265(17) 0.19944(12) 0.30087(8) 0.0410(4) Uani 1 1 d . . . . .
F6 F -0.10234(17) 0.36483(12) 0.31821(8) 0.0401(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu01 N7 109.23(8) . .
N1 Cu01 N6 132.86(8) . .
N2 Cu01 N1 82.51(8) . .
N2 Cu01 N7 118.63(8) . .
N2 Cu01 N6 134.04(8) . .
N6 Cu01 N7 81.04(8) . .
C24 O1 C23 117.8(2) . .
C17 O2 C20 116.7(2) . .
C1 N1 Cu01 127.95(18) . .
C1 N1 C5 119.4(2) . .
C5 N1 Cu01 112.02(16) . .
C6 N2 Cu01 112.40(17) . .
C10 N2 Cu01 128.16(17) . .
C10 N2 C6 118.8(2) . .
N4 N7 Cu01 139.39(16) . .
N4 N7 C34 110.41(19) . .
C34 N7 Cu01 110.19(14) . .
N7 N4 N3 105.68(19) . .
N4 N3 C56 119.11(19) . .
C33 N3 N4 111.63(19) . .
C33 N3 C56 129.2(2) . .
C35 N6 Cu01 114.64(15) . .
C39 N6 Cu01 128.27(15) . .
C39 N6 C35 117.07(19) . .
N8 N5 C40 109.0(2) . .
N5 N8 N9 107.4(2) . .
N8 N9 C42 119.91(19) . .
C41 N9 N8 110.22(19) . .
C41 N9 C42 129.9(2) . .
N1 C1 C2 121.1(3) . .
N1 C1 C32 118.3(2) . .
C2 C1 C32 120.6(3) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(3) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.4(3) . .
C4 C3 H3 120.3 . .
C3 C4 H4 120.6 . .
C3 C4 C5 118.8(3) . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.7(2) . .
N1 C5 C6 115.8(2) . .
C4 C5 C6 122.5(2) . .
N2 C6 C5 115.6(2) . .
N2 C6 C7 122.0(2) . .
C7 C6 C5 122.4(2) . .
C6 C7 H7 120.6 . .
C8 C7 C6 118.8(3) . .
C8 C7 H7 120.6 . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.5(3) . .
C9 C8 H8 120.3 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.4(3) . .
C10 C9 H9 120.3 . .
N2 C10 C9 121.4(2) . .
N2 C10 C11 117.1(2) . .
C9 C10 C11 121.6(3) . .
C10 C11 H11A 108.6 . .
C10 C11 H11B 108.6 . .
C10 C11 C12 114.7(2) . .
H11A C11 H11B 107.6 . .
C12 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C13 C12 C11 110.4(2) . .
C13 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C12 C13 H13A 108.0 . .
C12 C13 H13B 108.0 . .
H13A C13 H13B 107.3 . .
C14 C13 C12 117.2(3) . .
C14 C13 H13A 108.0 . .
C14 C13 H13B 108.0 . .
C15 C14 C13 123.5(3) . .
C19 C14 C13 119.1(3) . .
C19 C14 C15 117.4(3) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.1(3) . .
C16 C15 H15 119.5 . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.8(3) . .
C17 C16 H16 120.1 . .
O2 C17 C16 116.7(3) . .
O2 C17 C18 123.8(3) . .
C18 C17 C16 119.5(3) . .
C17 C18 H18 120.4 . .
C19 C18 C17 119.2(3) . .
C19 C18 H18 120.4 . .
C14 C19 H19 118.6 . .
C18 C19 C14 122.8(3) . .
C18 C19 H19 118.6 . .
O2 C20 H20A 110.0 . .
O2 C20 H20B 110.0 . .
O2 C20 C21 108.6(3) . .
H20A C20 H20B 108.4 . .
C21 C20 H20A 110.0 . .
C21 C20 H20B 110.0 . .
C20 C21 H21A 108.8 . .
C20 C21 H21B 108.8 . .
C20 C21 C22 113.8(3) . .
H21A C21 H21B 107.7 . .
C22 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C21 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C23 C22 C21 113.7(2) . .
C23 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
O1 C23 C22 107.3(2) . .
O1 C23 H23A 110.3 . .
O1 C23 H23B 110.3 . .
C22 C23 H23A 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
O1 C24 C25 124.4(2) . .
O1 C24 C29 115.8(2) . .
C29 C24 C25 119.8(3) . .
C24 C25 H25 120.6 . .
C24 C25 C26 118.8(3) . .
C26 C25 H25 120.6 . .
C25 C26 H26 118.7 . .
C27 C26 C25 122.5(2) . .
C27 C26 H26 118.7 . .
C26 C27 C28 117.2(3) . .
C26 C27 C30 121.5(2) . .
C28 C27 C30 121.3(3) . .
C27 C28 H28 119.2 . .
C29 C28 C27 121.7(3) . .
C29 C28 H28 119.2 . .
C24 C29 H29 120.0 . .
C28 C29 C24 119.9(2) . .
C28 C29 H29 120.0 . .
C27 C30 H30A 108.3 . .
C27 C30 H30B 108.3 . .
C27 C30 C31 115.9(2) . .
H30A C30 H30B 107.4 . .
C31 C30 H30A 108.3 . .
C31 C30 H30B 108.3 . .
C30 C31 H31A 109.1 . .
C30 C31 H31B 109.1 . .
H31A C31 H31B 107.9 . .
C32 C31 C30 112.4(2) . .
C32 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C1 C32 C31 115.1(2) . .
C1 C32 H32A 108.5 . .
C1 C32 H32B 108.5 . .
C31 C32 H32A 108.5 . .
C31 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
N3 C33 H33 127.8 . .
N3 C33 C34 104.5(2) . .
C34 C33 H33 127.8 . .
N7 C34 C33 107.8(2) . .
N7 C34 C35 119.2(2) . .
C33 C34 C35 133.0(2) . .
N6 C35 C34 114.7(2) . .
N6 C35 C36 122.9(2) . .
C36 C35 C34 122.5(2) . .
C35 C36 H36 120.3 . .
C37 C36 C35 119.4(2) . .
C37 C36 H36 120.3 . .
C36 C37 H37 120.8 . .
C36 C37 C38 118.4(2) . .
C38 C37 H37 120.8 . .
C37 C38 H38 120.2 . .
C37 C38 C39 119.6(2) . .
C39 C38 H38 120.2 . .
N6 C39 C38 122.4(2) . .
N6 C39 C40 118.1(2) . .
C38 C39 C40 119.5(2) . .
N5 C40 C39 123.4(2) . .
N5 C40 C41 108.1(2) . .
C41 C40 C39 128.6(2) . .
N9 C41 C40 105.3(2) . .
N9 C41 H41 127.3 . .
C40 C41 H41 127.3 . .
C43 C42 N9 119.4(2) . .
C47 C42 N9 118.1(2) . .
C47 C42 C43 122.5(2) . .
C42 C43 H43 120.4 . .
C42 C43 C44 119.2(3) . .
C44 C43 H43 120.4 . .
C43 C44 C48 119.4(3) . .
C45 C44 C43 117.9(3) . .
C45 C44 C48 122.7(2) . .
C44 C45 H45 118.4 . .
C46 C45 C44 123.3(2) . .
C46 C45 H45 118.4 . .
C45 C46 C47 117.6(2) . .
C45 C46 C52 123.5(2) . .
C47 C46 C52 118.9(2) . .
C42 C47 C46 119.6(2) . .
C42 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C44 C48 C50 109.9(3) . .
C49 C48 C44 113.8(3) . .
C49 C48 C50 103.7(3) . .
C49 C48 C51 114.1(3) . .
C51 C48 C44 110.2(3) . .
C51 C48 C50 104.4(3) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C46 C52 C55 110.2(2) . .
C53 C52 C46 112.4(3) . .
C53 C52 C54 109.3(3) . .
C53 C52 C55 106.5(3) . .
C54 C52 C46 109.2(2) . .
C54 C52 C55 109.2(3) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 N3 119.4(2) . .
C61 C56 N3 117.9(2) . .
C61 C56 C57 122.7(2) . .
C56 C57 H57 120.5 . .
C56 C57 C58 119.0(2) . .
C58 C57 H57 120.5 . .
C57 C58 C66 121.0(2) . .
C59 C58 C57 117.8(2) . .
C59 C58 C66 121.2(2) . .
C58 C59 H59 118.3 . .
C58 C59 C60 123.3(2) . .
C60 C59 H59 118.3 . .
C59 C60 C62 121.5(2) . .
C61 C60 C59 117.7(2) . .
C61 C60 C62 120.8(2) . .
C56 C61 C60 119.5(2) . .
C56 C61 H61 120.2 . .
C60 C61 H61 120.2 . .
C60 C62 C64 111.9(2) . .
C63 C62 C60 108.4(3) . .
C63 C62 C64 109.1(3) . .
C65 C62 C60 111.0(2) . .
C65 C62 C63 109.0(3) . .
C65 C62 C64 107.5(3) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C58 C66 C69 110.6(2) . .
C67 C66 C58 108.7(3) . .
C67 C66 C68 110.1(3) . .
C67 C66 C69 109.2(3) . .
C68 C66 C58 110.8(2) . .
C68 C66 C69 107.6(3) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 O71 C71 180.0 2_655 .
C72 O71 C72 180.0 . 2_655
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
O71 C71 C70 120.1(12) . .
O71 C71 H71A 107.3 . .
O71 C71 H71B 107.3 . .
C70 C71 H71A 107.3 . .
C70 C71 H71B 107.3 . .
H71A C71 H71B 106.9 . .
O71 C72 H72A 106.3 . .
O71 C72 H72B 106.3 . .
O71 C72 C73 124.0(15) . .
H72A C72 H72B 106.4 . .
C73 C72 H72A 106.3 . .
C73 C72 H72B 106.3 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
F1 P1 F3 90.18(9) . .
F1 P1 F4 179.59(10) . .
F2 P1 F1 90.10(9) . .
F2 P1 F3 89.76(8) . .
F2 P1 F4 89.69(10) . .
F4 P1 F3 89.47(9) . .
F5 P1 F1 90.24(10) . .
F5 P1 F2 179.36(10) . .
F5 P1 F3 89.70(9) . .
F5 P1 F4 89.96(10) . .
F5 P1 F6 90.36(9) . .
F6 P1 F1 89.72(10) . .
F6 P1 F2 90.17(9) . .
F6 P1 F3 179.87(11) . .
F6 P1 F4 90.64(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N1 2.036(2) .
Cu01 N2 2.031(2) .
Cu01 N7 2.1048(19) .
Cu01 N6 2.0387(19) .
O1 C23 1.433(3) .
O1 C24 1.379(3) .
O2 C17 1.371(4) .
O2 C20 1.441(4) .
N1 C1 1.338(3) .
N1 C5 1.351(3) .
N2 C6 1.354(3) .
N2 C10 1.348(3) .
N7 N4 1.311(3) .
N7 C34 1.358(3) .
N4 N3 1.358(3) .
N3 C33 1.347(3) .
N3 C56 1.438(3) .
N6 C35 1.359(3) .
N6 C39 1.354(3) .
N5 N8 1.306(3) .
N5 C40 1.358(3) .
N8 N9 1.357(3) .
N9 C41 1.336(3) .
N9 C42 1.444(3) .
C1 C2 1.399(4) .
C1 C32 1.507(4) .
C2 H2 0.9500 .
C2 C3 1.378(4) .
C3 H3 0.9500 .
C3 C4 1.380(4) .
C4 H4 0.9500 .
C4 C5 1.391(4) .
C5 C6 1.490(4) .
C6 C7 1.391(4) .
C7 H7 0.9500 .
C7 C8 1.379(4) .
C8 H8 0.9500 .
C8 C9 1.378(4) .
C9 H9 0.9500 .
C9 C10 1.395(4) .
C10 C11 1.498(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.528(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.515(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.510(5) .
C14 C15 1.395(4) .
C14 C19 1.385(5) .
C15 H15 0.9500 .
C15 C16 1.381(4) .
C16 H16 0.9500 .
C16 C17 1.397(4) .
C17 C18 1.390(4) .
C18 H18 0.9500 .
C18 C19 1.365(5) .
C19 H19 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.486(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.521(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.513(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.392(4) .
C24 C29 1.391(4) .
C25 H25 0.9500 .
C25 C26 1.393(4) .
C26 H26 0.9500 .
C26 C27 1.384(4) .
C27 C28 1.399(4) .
C27 C30 1.514(4) .
C28 H28 0.9500 .
C28 C29 1.381(4) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.538(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.525(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33 0.9500 .
C33 C34 1.375(3) .
C34 C35 1.462(3) .
C35 C36 1.385(3) .
C36 H36 0.9500 .
C36 C37 1.379(3) .
C37 H37 0.9500 .
C37 C38 1.384(3) .
C38 H38 0.9500 .
C38 C39 1.390(3) .
C39 C40 1.470(3) .
C40 C41 1.372(3) .
C41 H41 0.9500 .
C42 C43 1.386(4) .
C42 C47 1.379(4) .
C43 H43 0.9500 .
C43 C44 1.401(4) .
C44 C45 1.396(4) .
C44 C48 1.549(4) .
C45 H45 0.9500 .
C45 C46 1.394(4) .
C46 C47 1.400(3) .
C46 C52 1.534(4) .
C47 H47 0.9500 .
C48 C49 1.489(5) .
C48 C50 1.604(5) .
C48 C51 1.497(4) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.524(4) .
C52 C54 1.530(4) .
C52 C55 1.544(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.384(3) .
C56 C61 1.378(4) .
C57 H57 0.9500 .
C57 C58 1.400(3) .
C58 C59 1.391(4) .
C58 C66 1.539(4) .
C59 H59 0.9500 .
C59 C60 1.395(4) .
C60 C61 1.391(3) .
C60 C62 1.531(4) .
C61 H61 0.9500 .
C62 C63 1.528(5) .
C62 C64 1.531(4) .
C62 C65 1.523(4) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.524(5) .
C66 C68 1.535(5) .
C66 C69 1.543(4) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
O71 C71 1.340(14) 2_655
O71 C71 1.340(14) .
O71 C72 1.231(14) .
O71 C72 1.231(14) 2_655
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C70 C71 1.554(19) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C73 1.41(2) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
P1 F1 1.5988(18) .
P1 F2 1.5986(16) .
P1 F3 1.6053(16) .
P1 F4 1.6038(18) .
P1 F5 1.5979(16) .
P1 F6 1.5981(17) .
