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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_gkle0089_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1435498'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H90 N7 O2 Rh, 0(H-21474836.48)'
_chemical_formula_sum            'C72 H90 N7 O2 Rh'
_chemical_formula_weight         1188.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8323(5)
_cell_length_b                   15.4988(8)
_cell_length_c                   24.8410(13)
_cell_angle_alpha                103.4480(14)
_cell_angle_beta                 97.0590(13)
_cell_angle_gamma                107.0370(13)
_cell_volume                     3795.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      150.15
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.032
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84650
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.780
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II-ccd'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9945
_reflns_number_total             14487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+1.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          
'Squeeze methodology was applied in order to eliminare electronic density corresponding to solvent molecules that could not be refined'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C46
 1.512 with sigma of 0.02
 C47-C46
 1.512 with sigma of 0.02
 C47-C46
 1.512 with sigma of 0.02
 C24-C21
 1.5 with sigma of 0.02
3. Restrained angles
 C49-C17-C19
 fixed at 95 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: H15(0) H(0) C48(0.75) H48A(0.75) H48B(0.75) H48C(0.75) H46(0.75)
 H46A(0.25) C49(0.25) H49A(0.25) H49B(0.25) H49C(0.25)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C31(H31), C34(H34), C59(H59), C56(H56), C68(H68), C71(H71),
 C46(H46), C46(H46A)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C8(H8), C6(H6), C41(H41), C40(H40), C39(H39),
 C27(H27), C28(H28), C29(H29), C54(H54), C53(H53), C52(H52), C66(H66), C65(H65),
  C64(H64)
6.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C61(H61A,H61B,H61C), C60(H60A,
 H60B,H60C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C), C48(H48A,H48B,
 H48C), C32(H32A,H32B,H32C), C49(H49A,H49B,H49C), C20(H20A,H20B,H20C), C19(H19A,
 H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.74231(3) 0.60379(2) 0.79670(2) 0.02733(13) Uani 1 1 d . U . . .
N1 N 0.7303(3) 0.6349(2) 0.72354(13) 0.0310(8) Uani 1 1 d . U . . .
N5 N 0.7756(3) 0.7825(2) 0.89404(12) 0.0246(7) Uani 1 1 d . U . . .
N6 N 0.7800(3) 0.8720(2) 0.90643(13) 0.0278(7) Uani 1 1 d . U . . .
N7 N 0.7556(3) 0.8856(2) 0.85571(13) 0.0298(8) Uani 1 1 d . U . . .
N2 N 0.7325(3) 0.3959(2) 0.77445(13) 0.0266(7) Uani 1 1 d . U . . .
N3 N 0.7270(3) 0.3184(2) 0.73530(13) 0.0291(7) Uani 1 1 d . U . . .
N4 N 0.7287(3) 0.3452(2) 0.68865(13) 0.0292(7) Uani 1 1 d . U . . .
O1 O 0.8171(3) 0.5888(2) 0.86915(12) 0.0413(7) Uani 1 1 d . U . . .
O2 O 0.6816(3) 0.5574(2) 0.85990(12) 0.0386(7) Uani 1 1 d . U . . .
C12 C 0.7174(4) 0.7184(3) 0.71411(17) 0.0353(10) Uani 1 1 d . U . . .
C13 C 0.7068(5) 0.7137(3) 0.65582(18) 0.0476(12) Uani 1 1 d . U . . .
C14 C 0.6844(6) 0.7851(3) 0.63575(19) 0.0655(17) Uani 1 1 d . U . . .
H14 H 0.6797 0.7817 0.5968 0.079 Uiso 1 1 calc R . . . .
C15 C 0.6689(7) 0.8615(3) 0.6725(2) 0.0712(18) Uani 1 1 d . U . . .
H15 H 0.6482 0.9091 0.6590 0.085 Uiso 0 1 calc R . . A 2
C16 C 0.6846(6) 0.8669(3) 0.72994(19) 0.0558(14) Uani 1 1 d . U . . .
H16 H 0.6758 0.9201 0.7552 0.067 Uiso 1 1 calc R . . . .
C11 C 0.7124(4) 0.7983(3) 0.75240(16) 0.0356(10) Uani 1 1 d . U . . .
C10 C 0.7285(4) 0.5791(3) 0.67030(16) 0.0341(10) Uani 1 1 d . U . . .
C9 C 0.7163(5) 0.6254(3) 0.62857(17) 0.0439(11) Uani 1 1 d . U . . .
C8 C 0.7139(6) 0.5838(3) 0.57227(18) 0.0557(14) Uani 1 1 d . U . . .
H8 H 0.7056 0.6165 0.5448 0.067 Uiso 1 1 calc R . . . .
C7 C 0.7236(5) 0.4955(3) 0.55640(18) 0.0530(13) Uani 1 1 d . U . . .
C6 C 0.7322(5) 0.4485(3) 0.59752(18) 0.0429(11) Uani 1 1 d . U . . .
H6 H 0.7377 0.3870 0.5863 0.051 Uiso 1 1 calc R . . . .
C5 C 0.7331(4) 0.4874(3) 0.65504(16) 0.0327(9) Uani 1 1 d . U . . .
C4 C 0.7361(4) 0.8064(3) 0.81271(16) 0.0297(9) Uani 1 1 d . U . . .
C3 C 0.7505(4) 0.7363(3) 0.83704(16) 0.0283(9) Uani 1 1 d . U . . .
C2 C 0.7341(4) 0.4369(3) 0.69721(17) 0.0305(9) Uani 1 1 d . U . . .
C1 C 0.7362(4) 0.4725(3) 0.75476(16) 0.0277(9) Uani 1 1 d . U . . .
C37 C 0.8107(4) 0.7511(3) 0.94286(15) 0.0265(8) Uani 1 1 d . U . . .
C42 C 0.7094(4) 0.7009(3) 0.96388(17) 0.0364(10) Uani 1 1 d . U . . .
C41 C 0.7480(5) 0.6699(3) 1.00923(19) 0.0489(12) Uani 1 1 d . U . . .
H41 H 0.6830 0.6345 1.0254 0.059 Uiso 1 1 calc R . . . .
C40 C 0.8796(6) 0.6898(4) 1.0310(2) 0.0552(13) Uani 1 1 d . U . . .
H40 H 0.9035 0.6671 1.0617 0.066 Uiso 1 1 calc R . . . .
C39 C 0.9750(5) 0.7405(3) 1.01002(19) 0.0470(12) Uani 1 1 d . U . . .
H39 H 1.0650 0.7536 1.0263 0.056 Uiso 1 1 calc R . . . .
C38 C 0.9432(4) 0.7736(3) 0.96493(17) 0.0343(9) Uani 1 1 d . U . . .
C43 C 0.5665(4) 0.6833(3) 0.9408(2) 0.0458(11) Uani 1 1 d . U . . .
H43 H 0.5572 0.6820 0.9000 0.055 Uiso 1 1 calc R . . . .
C44 C 0.4769(5) 0.5884(4) 0.9439(3) 0.0652(15) Uani 1 1 d . U . . .
H44A H 0.5084 0.5382 0.9255 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.3864 0.5766 0.9248 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.4784 0.5896 0.9836 0.098 Uiso 1 1 calc GR . . . .
C45 C 0.5231(6) 0.7638(4) 0.9715(3) 0.0705(17) Uani 1 1 d . U . . .
H45A H 0.5433 0.7726 1.0124 0.106 Uiso 1 1 calc GR . . . .
H45B H 0.4279 0.7484 0.9588 0.106 Uiso 1 1 calc GR . . . .
H45C H 0.5703 0.8219 0.9631 0.106 Uiso 1 1 calc GR . . . .
H H -4.0000 -4.0000 4.0000 0.085 Uiso 0 2 d RS T P B 1
C47 C 1.1488(7) 0.9142(4) 0.9849(3) 0.096(2) Uani 1 1 d D U . . .
H47A H 1.1031 0.9548 1.0036 0.144 Uiso 1 1 calc GR . . . .
H47B H 1.2139 0.9497 0.9670 0.144 Uiso 1 1 calc GR . . . .
H47C H 1.1937 0.8923 1.0130 0.144 Uiso 1 1 calc GR . . . .
C25 C 0.7635(4) 0.9803(3) 0.85476(16) 0.0317(9) Uani 1 1 d . U . . .
C26 C 0.6525(4) 1.0057(3) 0.85946(18) 0.0385(10) Uani 1 1 d . U . . .
C27 C 0.6629(5) 1.0964(3) 0.8559(2) 0.0469(12) Uani 1 1 d . U . . .
H27 H 0.5903 1.1182 0.8599 0.056 Uiso 1 1 calc R . . . .
C28 C 0.7751(5) 1.1537(3) 0.84679(19) 0.0481(12) Uani 1 1 d . U . . .
H28 H 0.7783 1.2138 0.8428 0.058 Uiso 1 1 calc R . . . .
C29 C 0.8838(5) 1.1260(3) 0.8433(2) 0.0467(12) Uani 1 1 d . U . . .
H29 H 0.9620 1.1678 0.8378 0.056 Uiso 1 1 calc R . . . .
C30 C 0.8810(4) 1.0377(3) 0.84754(18) 0.0371(10) Uani 1 1 d . U . . .
C31 C 0.5268(5) 0.9413(4) 0.8676(2) 0.0551(13) Uani 1 1 d . U . . .
H31 H 0.5447 0.8830 0.8712 0.066 Uiso 1 1 calc R . . . .
C33 C 0.4892(6) 0.9823(5) 0.9221(3) 0.090(2) Uani 1 1 d . U . . .
H33A H 0.5627 0.9979 0.9539 0.135 Uiso 1 1 calc GR . . . .
H33B H 0.4113 0.9361 0.9275 0.135 Uiso 1 1 calc GR . . . .
H33C H 0.4692 1.0394 0.9202 0.135 Uiso 1 1 calc GR . . . .
C34 C 1.0028(5) 1.0083(3) 0.8440(2) 0.0528(12) Uani 1 1 d . U . . .
H34 H 0.9805 0.9433 0.8484 0.063 Uiso 1 1 calc R . . . .
C35 C 1.1200(5) 1.0716(5) 0.8911(3) 0.0767(18) Uani 1 1 d . U . . .
H35A H 1.1453 1.1358 0.8876 0.115 Uiso 1 1 calc GR . . . .
H35B H 1.1944 1.0481 0.8882 0.115 Uiso 1 1 calc GR . . . .
H35C H 1.0957 1.0715 0.9278 0.115 Uiso 1 1 calc GR . . . .
C36 C 1.0426(7) 1.0045(5) 0.7862(3) 0.086(2) Uani 1 1 d . U . . .
H36A H 0.9716 0.9568 0.7563 0.129 Uiso 1 1 calc GR . . . .
H36B H 1.1235 0.9882 0.7863 0.129 Uiso 1 1 calc GR . . . .
H36C H 1.0580 1.0661 0.7791 0.129 Uiso 1 1 calc GR . . . .
C50 C 0.7284(4) 0.3840(3) 0.83094(15) 0.0263(8) Uani 1 1 d . U . . .
C55 C 0.6061(4) 0.3415(3) 0.84218(18) 0.0323(9) Uani 1 1 d . U . . .
C54 C 0.6047(4) 0.3302(3) 0.89557(18) 0.0373(10) Uani 1 1 d . U . . .
H54 H 0.5231 0.3018 0.9051 0.045 Uiso 1 1 calc R . . . .
C53 C 0.7204(4) 0.3598(3) 0.93532(19) 0.0402(11) Uani 1 1 d . U . . .
H53 H 0.7175 0.3511 0.9718 0.048 Uiso 1 1 calc R . . . .
C52 C 0.8385(4) 0.4013(3) 0.92304(18) 0.0346(10) Uani 1 1 d . U . . .
H52 H 0.9168 0.4216 0.9512 0.042 Uiso 1 1 calc R . . . .
C51 C 0.8465(4) 0.4144(3) 0.86966(17) 0.0297(9) Uani 1 1 d . U . . .
C59 C 0.4779(4) 0.3086(3) 0.79844(19) 0.0394(10) Uani 1 1 d . U . . .
H59 H 0.5017 0.3214 0.7628 0.047 Uiso 1 1 calc R . . . .
C61 C 0.3916(6) 0.3665(6) 0.8175(3) 0.110(3) Uani 1 1 d . U . . .
H61A H 0.3644 0.3545 0.8520 0.166 Uiso 1 1 calc GR . . . .
H61B H 0.3132 0.3490 0.7877 0.166 Uiso 1 1 calc GR . . . .
H61C H 0.4414 0.4335 0.8252 0.166 Uiso 1 1 calc GR . . . .
C60 C 0.4091(6) 0.2038(4) 0.7851(3) 0.090(2) Uani 1 1 d . U . . .
H60A H 0.4713 0.1707 0.7754 0.136 Uiso 1 1 calc GR . . . .
H60B H 0.3345 0.1834 0.7531 0.136 Uiso 1 1 calc GR . . . .
H60C H 0.3769 0.1892 0.8183 0.136 Uiso 1 1 calc GR . . . .
C56 C 0.9775(4) 0.4590(3) 0.85480(18) 0.0350(10) Uani 1 1 d . U . . .
H56 H 0.9613 0.4955 0.8280 0.042 Uiso 1 1 calc R . . . .
C57 C 1.0806(4) 0.5283(3) 0.9065(2) 0.0470(12) Uani 1 1 d . U . . .
H57A H 1.0417 0.5715 0.9277 0.070 Uiso 1 1 calc GR . . . .
H57B H 1.1566 0.5643 0.8939 0.070 Uiso 1 1 calc GR . . . .
H57C H 1.1095 0.4934 0.9308 0.070 Uiso 1 1 calc GR . . . .
C58 C 1.0319(4) 0.3843(3) 0.82424(19) 0.0423(11) Uani 1 1 d . U . . .
H58A H 1.0592 0.3523 0.8509 0.063 Uiso 1 1 calc GR . . . .
H58B H 1.1081 0.4148 0.8096 0.063 Uiso 1 1 calc GR . . . .
H58C H 0.9632 0.3382 0.7928 0.063 Uiso 1 1 calc GR . . . .
C62 C 0.7158(4) 0.2734(3) 0.63685(17) 0.0366(10) Uani 1 1 d . U . . .
C67 C 0.5919(5) 0.2225(3) 0.60455(18) 0.0442(11) Uani 1 1 d . U . . .
C66 C 0.5848(6) 0.1563(3) 0.5547(2) 0.0566(13) Uani 1 1 d . U . . .
H66 H 0.5014 0.1191 0.5309 0.068 Uiso 1 1 calc R . . . .
C65 C 0.6978(7) 0.1444(4) 0.5395(2) 0.0701(17) Uani 1 1 d . U . . .
H65 H 0.6907 0.0996 0.5049 0.084 Uiso 1 1 calc R . . . .
C64 C 0.8172(7) 0.1937(4) 0.5719(2) 0.0688(16) Uani 1 1 d . U . . .
H64 H 0.8928 0.1825 0.5602 0.083 Uiso 1 1 calc R . . . .
C63 C 0.8326(5) 0.2618(4) 0.62292(19) 0.0546(13) Uani 1 1 d . U . . .
C68 C 0.4691(5) 0.2370(4) 0.6216(2) 0.0542(13) Uani 1 1 d . U . . .
H68 H 0.4968 0.2824 0.6603 0.065 Uiso 1 1 calc R . . . .
C69 C 0.3712(7) 0.1478(5) 0.6255(4) 0.109(3) Uani 1 1 d . U . . .
H69A H 0.3465 0.1000 0.5888 0.163 Uiso 1 1 calc GR . . . .
H69B H 0.2924 0.1606 0.6356 0.163 Uiso 1 1 calc GR . . . .
H69C H 0.4110 0.1250 0.6544 0.163 Uiso 1 1 calc GR . . . .
C70 C 0.4030(6) 0.2807(5) 0.5829(3) 0.087(2) Uani 1 1 d . U . . .
H70A H 0.4662 0.3402 0.5822 0.130 Uiso 1 1 calc GR . . . .
H70B H 0.3271 0.2925 0.5969 0.130 Uiso 1 1 calc GR . . . .
H70C H 0.3731 0.2375 0.5445 0.130 Uiso 1 1 calc GR . . . .
C71 C 0.9693(5) 0.3207(5) 0.6600(2) 0.0769(18) Uani 1 1 d . U . . .
H71 H 0.9548 0.3594 0.6953 0.092 Uiso 1 1 calc R . . . .
C73 C 1.0417(8) 0.2583(7) 0.6774(3) 0.136(3) Uani 1 1 d . U . . .
H73A H 0.9867 0.2163 0.6956 0.205 Uiso 1 1 calc GR . . . .
H73B H 1.1247 0.2975 0.7040 0.205 Uiso 1 1 calc GR . . . .
H73C H 1.0606 0.2208 0.6438 0.205 Uiso 1 1 calc GR . . . .
C72 C 1.0486(8) 0.3896(7) 0.6314(3) 0.135(3) Uani 1 1 d . U . . .
H72A H 1.0690 0.3543 0.5974 0.203 Uiso 1 1 calc GR . . . .
H72B H 1.1309 0.4310 0.6576 0.203 Uiso 1 1 calc GR . . . .
H72C H 0.9967 0.4274 0.6207 0.203 Uiso 1 1 calc GR . . . .
C48 C 1.1046(9) 0.7719(7) 0.9002(5) 0.085(4) Uani 0.75 1 d . U . C 1
H48A H 1.1624 0.7472 0.9211 0.128 Uiso 0.75 1 calc GR . . C 1
H48B H 1.1552 0.8100 0.8788 0.128 Uiso 0.75 1 calc GR . . C 1
H48C H 1.0316 0.7194 0.8740 0.128 Uiso 0.75 1 calc GR . . C 1
C32 C 0.4233(8) 0.9135(7) 0.8220(4) 0.158(4) Uani 1 1 d . U . . .
H32A H 0.4514 0.8892 0.7872 0.237 Uiso 1 1 calc GR . . . .
H32B H 0.3958 0.9674 0.8192 0.237 Uiso 1 1 calc GR . . . .
H32C H 0.3491 0.8640 0.8271 0.237 Uiso 1 1 calc GR . . . .
C46 C 1.0508(4) 0.8314(3) 0.94086(19) 0.0444(11) Uani 1 1 d D U . . .
H46 H 1.0032 0.8600 0.9168 0.053 Uiso 0.75 1 calc R . . C 1
H46A H 1.0164 0.8469 0.9064 0.053 Uiso 0.25 1 calc R . . C 2
C49 C 1.164(3) 0.782(2) 0.933(2) 0.14(2) Uani 0.25 1 d . U . C 2
H49A H 1.1497 0.7315 0.9511 0.216 Uiso 0.25 1 calc GR . . C 2
H49B H 1.2515 0.8295 0.9503 0.216 Uiso 0.25 1 calc GR . . C 2
H49C H 1.1601 0.7566 0.8925 0.216 Uiso 0.25 1 calc GR . . C 2
C17 C 0.6373(11) 0.9408(4) 0.6522(3) 0.114(3) Uani 1 1 d . U . D 1
C20 C 0.7362(14) 1.0346(4) 0.6815(3) 0.197(6) Uani 1 1 d . U . D 1
H20A H 0.7609 1.0399 0.7217 0.296 Uiso 1 1 calc GR . . D 1
H20B H 0.6986 1.0836 0.6773 0.296 Uiso 1 1 calc GR . . D 1
H20C H 0.8147 1.0424 0.6647 0.296 Uiso 1 1 calc GR . . D 1
C19 C 0.5040(15) 0.9417(9) 0.6672(5) 0.210(5) Uani 1 1 d . U . . .
H19A H 0.4356 0.8813 0.6469 0.315 Uiso 1 1 calc GR . . D .
H19B H 0.4808 0.9926 0.6562 0.315 Uiso 1 1 calc GR . . D .
H19C H 0.5105 0.9516 0.7080 0.315 Uiso 1 1 calc GR . . D .
C21 C 0.7222(7) 0.4457(4) 0.4937(2) 0.0650(16) Uani 1 1 d D U . . .
C23 C 0.7354(10) 0.5070(7) 0.4586(5) 0.155(4) Uiso 1 1 d . U . E 2
H23A H 0.6560 0.5248 0.4538 0.232 Uiso 1 1 calc GR . . E 2
H23B H 0.7468 0.4748 0.4216 0.232 Uiso 1 1 calc GR . . E 2
H23C H 0.8125 0.5635 0.4762 0.232 Uiso 1 1 calc GR . . E 2
C24 C 0.8367(10) 0.4067(8) 0.4923(5) 0.155(4) Uiso 1 1 d D U . F 1
H24A H 0.9205 0.4587 0.5070 0.232 Uiso 1 1 calc GR . . F 1
H24B H 0.8337 0.3731 0.4533 0.232 Uiso 1 1 calc GR . . F 1
H24C H 0.8290 0.3634 0.5158 0.232 Uiso 1 1 calc GR . . F 1
C22 C 0.5994(7) 0.3608(5) 0.4716(2) 0.089(2) Uani 1 1 d . U . . .
H22A H 0.6002 0.3169 0.4943 0.134 Uiso 1 1 calc GR . . . .
H22B H 0.5965 0.3298 0.4321 0.134 Uiso 1 1 calc GR . . . .
H22C H 0.5217 0.3804 0.4741 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.6109(11) 0.9205(5) 0.5895(3) 0.148(4) Uani 1 1 d . U . . .
H18A H 0.6888 0.9127 0.5755 0.222 Uiso 1 1 calc GR . . D .
H18B H 0.5911 0.9729 0.5789 0.222 Uiso 1 1 calc GR . . D .
H18C H 0.5354 0.8626 0.5727 0.222 Uiso 1 1 calc GR . . D .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 1.985(3) . ?
Rh1 O1 1.974(3) . ?
Rh1 O2 1.979(3) . ?
Rh1 C3 2.035(4) . ?
Rh1 C1 2.037(4) . ?
N1 C12 1.409(5) . ?
N1 C10 1.396(5) . ?
N5 N6 1.334(4) . ?
N5 C3 1.383(5) . ?
N5 C37 1.456(5) . ?
N6 N7 1.333(4) . ?
N7 C4 1.369(5) . ?
N7 C25 1.450(5) . ?
N2 N3 1.339(4) . ?
N2 C1 1.377(5) . ?
N2 C50 1.462(5) . ?
N3 N4 1.319(4) . ?
N4 C2 1.370(5) . ?
N4 C62 1.453(5) . ?
O1 O2 1.375(4) . ?
C12 C13 1.422(6) . ?
C12 C11 1.395(6) . ?
C13 C14 1.384(7) . ?
C13 C9 1.418(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(6) . ?
C15 C17 1.542(8) . ?
C16 H16 0.9500 . ?
C16 C11 1.397(6) . ?
C11 C4 1.458(5) . ?
C10 C9 1.406(6) . ?
C10 C5 1.401(6) . ?
C9 C8 1.391(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.372(7) . ?
C7 C6 1.395(6) . ?
C7 C21 1.564(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.413(6) . ?
C5 C2 1.446(6) . ?
C4 C3 1.397(5) . ?
C2 C1 1.402(5) . ?
C37 C42 1.382(6) . ?
C37 C38 1.381(6) . ?
C42 C41 1.389(6) . ?
C42 C43 1.504(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.343(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(6) . ?
C38 C46 1.525(6) . ?
C43 H43 1.0000 . ?
C43 C44 1.532(7) . ?
C43 C45 1.533(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.495(6) . ?
C25 C26 1.381(6) . ?
C25 C30 1.381(6) . ?
C26 C27 1.402(6) . ?
C26 C31 1.502(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C30 C34 1.523(7) . ?
C31 H31 1.0000 . ?
C31 C33 1.514(8) . ?
C31 C32 1.380(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.521(8) . ?
C34 C36 1.543(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C50 C55 1.389(5) . ?
C50 C51 1.385(5) . ?
C55 C54 1.379(6) . ?
C55 C59 1.525(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.380(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.360(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.397(6) . ?
C51 C56 1.516(6) . ?
C59 H59 1.0000 . ?
C59 C61 1.519(7) . ?
C59 C60 1.511(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.534(6) . ?
C56 C58 1.538(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C62 C67 1.374(6) . ?
C62 C63 1.401(6) . ?
C67 C66 1.390(7) . ?
C67 C68 1.506(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.373(8) . ?
C65 H65 0.9500 . ?
C65 C64 1.335(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.405(7) . ?
C63 C71 1.534(8) . ?
C68 H68 1.0000 . ?
C68 C69 1.506(8) . ?
C68 C70 1.523(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C73 1.514(9) . ?
C71 C72 1.532(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C46 1.496(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46 1.0000 . ?
C46 H46A 1.0000 . ?
C46 C49 1.63(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 C20 1.482(11) . ?
C17 C19 1.538(15) . ?
C17 C18 1.490(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C23 1.420(10) . ?
C21 C24 1.531(10) . ?
C21 C22 1.504(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C3 89.78(14) . . ?
N1 Rh1 C1 88.92(14) . . ?
O1 Rh1 N1 160.92(14) . . ?
O1 Rh1 O2 40.72(12) . . ?
O1 Rh1 C3 90.10(14) . . ?
O1 Rh1 C1 90.90(14) . . ?
O2 Rh1 N1 158.36(14) . . ?
O2 Rh1 C3 90.91(13) . . ?
O2 Rh1 C1 90.55(14) . . ?
C3 Rh1 C1 178.54(15) . . ?
C12 N1 Rh1 126.8(3) . . ?
C10 N1 Rh1 128.2(3) . . ?
C10 N1 C12 104.9(3) . . ?
N6 N5 C3 115.5(3) . . ?
N6 N5 C37 114.6(3) . . ?
C3 N5 C37 129.6(3) . . ?
N7 N6 N5 103.2(3) . . ?
N6 N7 C4 112.0(3) . . ?
N6 N7 C25 116.7(3) . . ?
C4 N7 C25 131.1(3) . . ?
N3 N2 C1 115.2(3) . . ?
N3 N2 C50 114.2(3) . . ?
C1 N2 C50 130.5(3) . . ?
N4 N3 N2 103.2(3) . . ?
N3 N4 C2 112.8(3) . . ?
N3 N4 C62 116.5(3) . . ?
C2 N4 C62 130.5(3) . . ?
O2 O1 Rh1 69.82(16) . . ?
O1 O2 Rh1 69.45(16) . . ?
N1 C12 C13 110.6(4) . . ?
C11 C12 N1 129.7(4) . . ?
C11 C12 C13 119.7(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 C9 132.7(4) . . ?
C9 C13 C12 106.1(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 C17 122.2(5) . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C17 119.3(5) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C11 123.6(5) . . ?
C11 C16 H16 118.2 . . ?
C12 C11 C16 117.0(4) . . ?
C12 C11 C4 119.3(4) . . ?
C16 C11 C4 123.7(4) . . ?
N1 C10 C9 111.2(4) . . ?
N1 C10 C5 128.9(4) . . ?
C5 C10 C9 119.8(4) . . ?
C10 C9 C13 107.0(4) . . ?
C8 C9 C13 131.5(4) . . ?
C8 C9 C10 121.5(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C21 122.0(4) . . ?
C6 C7 C21 119.5(4) . . ?
C7 C6 H6 118.2 . . ?
C7 C6 C5 123.5(4) . . ?
C5 C6 H6 118.2 . . ?
C10 C5 C6 116.6(4) . . ?
C10 C5 C2 119.6(3) . . ?
C6 C5 C2 123.8(4) . . ?
N7 C4 C11 126.1(3) . . ?
N7 C4 C3 107.8(3) . . ?
C3 C4 C11 126.0(4) . . ?
N5 C3 Rh1 130.8(3) . . ?
N5 C3 C4 101.4(3) . . ?
C4 C3 Rh1 127.7(3) . . ?
N4 C2 C5 127.1(4) . . ?
N4 C2 C1 106.9(3) . . ?
C1 C2 C5 126.0(4) . . ?
N2 C1 Rh1 130.0(3) . . ?
N2 C1 C2 101.9(3) . . ?
C2 C1 Rh1 128.1(3) . . ?
C42 C37 N5 117.9(3) . . ?
C38 C37 N5 117.6(3) . . ?
C38 C37 C42 124.5(4) . . ?
C37 C42 C41 115.7(4) . . ?
C37 C42 C43 122.7(4) . . ?
C41 C42 C43 121.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C37 C38 C39 116.9(4) . . ?
C37 C38 C46 122.2(4) . . ?
C39 C38 C46 120.9(4) . . ?
C42 C43 H43 107.8 . . ?
C42 C43 C44 112.2(4) . . ?
C42 C43 C45 110.4(4) . . ?
C44 C43 H43 107.8 . . ?
C44 C43 C45 110.7(4) . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C26 C25 N7 117.9(4) . . ?
C26 C25 C30 124.8(4) . . ?
C30 C25 N7 117.4(4) . . ?
C25 C26 C27 115.9(4) . . ?
C25 C26 C31 123.1(4) . . ?
C27 C26 C31 121.0(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 116.4(4) . . ?
C25 C30 C34 123.4(4) . . ?
C29 C30 C34 120.2(4) . . ?
C26 C31 H31 106.5 . . ?
C26 C31 C33 112.0(5) . . ?
C33 C31 H31 106.5 . . ?
C32 C31 C26 113.4(6) . . ?
C32 C31 H31 106.5 . . ?
C32 C31 C33 111.4(6) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.4 . . ?
C30 C34 C36 112.2(5) . . ?
C35 C34 C30 112.4(4) . . ?
C35 C34 H34 107.4 . . ?
C35 C34 C36 109.6(5) . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C50 N2 117.9(3) . . ?
C51 C50 N2 118.1(3) . . ?
C51 C50 C55 124.1(4) . . ?
C50 C55 C59 122.7(4) . . ?
C54 C55 C50 116.9(4) . . ?
C54 C55 C59 120.5(4) . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.7(4) . . ?
C53 C54 H54 119.6 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 C54 121.0(4) . . ?
C52 C53 H53 119.5 . . ?
C53 C52 H52 119.5 . . ?
C53 C52 C51 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C50 C51 C52 116.3(4) . . ?
C50 C51 C56 121.8(4) . . ?
C52 C51 C56 121.8(4) . . ?
C55 C59 H59 107.2 . . ?
C61 C59 C55 109.9(4) . . ?
C61 C59 H59 107.2 . . ?
C60 C59 C55 111.5(4) . . ?
C60 C59 H59 107.2 . . ?
C60 C59 C61 113.5(5) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C51 C56 H56 107.3 . . ?
C51 C56 C57 112.6(4) . . ?
C51 C56 C58 111.6(3) . . ?
C57 C56 H56 107.3 . . ?
C57 C56 C58 110.3(3) . . ?
C58 C56 H56 107.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C67 C62 N4 118.7(4) . . ?
C67 C62 C63 124.3(4) . . ?
C63 C62 N4 117.0(4) . . ?
C62 C67 C66 116.6(5) . . ?
C62 C67 C68 122.4(4) . . ?
C66 C67 C68 121.1(5) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 C67 120.4(5) . . ?
C65 C66 H66 119.8 . . ?
C66 C65 H65 118.9 . . ?
C64 C65 C66 122.2(5) . . ?
C64 C65 H65 118.9 . . ?
C65 C64 H64 119.6 . . ?
C65 C64 C63 120.9(5) . . ?
C63 C64 H64 119.6 . . ?
C62 C63 C64 115.6(5) . . ?
C62 C63 C71 122.7(4) . . ?
C64 C63 C71 121.6(5) . . ?
C67 C68 H68 107.1 . . ?
C67 C68 C69 112.7(5) . . ?
C67 C68 C70 112.3(4) . . ?
C69 C68 H68 107.1 . . ?
C69 C68 C70 110.1(5) . . ?
C70 C68 H68 107.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C63 C71 H71 107.0 . . ?
C73 C71 C63 111.0(6) . . ?
C73 C71 H71 107.0 . . ?
C73 C71 C72 113.1(6) . . ?
C72 C71 C63 111.3(5) . . ?
C72 C71 H71 107.0 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C46 H46 104.1 . . ?
C38 C46 H46A 113.8 . . ?
C38 C46 C49 110.3(16) . . ?
C47 C46 C38 112.9(4) . . ?
C47 C46 C48 116.9(6) . . ?
C47 C46 H46 104.1 . . ?
C47 C46 H46A 113.8 . . ?
C47 C46 C49 90.0(14) . . ?
C48 C46 C38 112.9(5) . . ?
C48 C46 H46 104.1 . . ?
C49 C46 H46A 113.8 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C17 C15 112.5(7) . . ?
C20 C17 C19 107.8(9) . . ?
C20 C17 C18 113.0(7) . . ?
C19 C17 C15 106.4(7) . . ?
C18 C17 C15 112.9(6) . . ?
C18 C17 C19 103.5(9) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C21 C7 113.1(6) . . ?
C23 C21 C22 112.4(6) . . ?
C24 C21 C7 109.3(6) . . ?
C22 C21 C7 108.7(5) . . ?
C22 C21 C24 105.1(6) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C12 C13 -177.8(3) . . . . ?
Rh1 N1 C12 C11 1.3(7) . . . . ?
Rh1 N1 C10 C9 178.8(3) . . . . ?
Rh1 N1 C10 C5 0.8(7) . . . . ?
N1 C12 C13 C14 175.7(5) . . . . ?
N1 C12 C13 C9 -1.2(5) . . . . ?
N1 C12 C11 C16 -173.2(5) . . . . ?
N1 C12 C11 C4 6.9(7) . . . . ?
N1 C10 C9 C13 -1.4(5) . . . . ?
N1 C10 C9 C8 179.2(4) . . . . ?
N1 C10 C5 C6 -178.8(4) . . . . ?
N1 C10 C5 C2 3.1(7) . . . . ?
N5 N6 N7 C4 0.1(4) . . . . ?
N5 N6 N7 C25 -175.4(3) . . . . ?
N5 C37 C42 C41 177.9(4) . . . . ?
N5 C37 C42 C43 -4.0(6) . . . . ?
N5 C37 C38 C39 -177.7(4) . . . . ?
N5 C37 C38 C46 1.6(5) . . . . ?
N6 N5 C3 Rh1 176.8(3) . . . . ?
N6 N5 C3 C4 -1.1(4) . . . . ?
N6 N5 C37 C42 98.9(4) . . . . ?
N6 N5 C37 C38 -81.2(4) . . . . ?
N6 N7 C4 C11 -177.5(4) . . . . ?
N6 N7 C4 C3 -0.8(5) . . . . ?
N6 N7 C25 C26 -86.0(4) . . . . ?
N6 N7 C25 C30 95.8(4) . . . . ?
N7 C4 C3 Rh1 -176.9(3) . . . . ?
N7 C4 C3 N5 1.1(4) . . . . ?
N7 C25 C26 C27 -177.4(4) . . . . ?
N7 C25 C26 C31 2.3(6) . . . . ?
N7 C25 C30 C29 176.2(4) . . . . ?
N7 C25 C30 C34 -3.6(6) . . . . ?
N2 N3 N4 C2 -0.5(4) . . . . ?
N2 N3 N4 C62 -176.5(3) . . . . ?
N2 C50 C55 C54 179.5(3) . . . . ?
N2 C50 C55 C59 -0.8(6) . . . . ?
N2 C50 C51 C52 -179.6(3) . . . . ?
N2 C50 C51 C56 0.0(5) . . . . ?
N3 N2 C1 Rh1 179.0(3) . . . . ?
N3 N2 C1 C2 -0.7(4) . . . . ?
N3 N2 C50 C55 -80.4(4) . . . . ?
N3 N2 C50 C51 98.8(4) . . . . ?
N3 N4 C2 C5 -177.9(4) . . . . ?
N3 N4 C2 C1 0.1(4) . . . . ?
N3 N4 C62 C67 91.2(5) . . . . ?
N3 N4 C62 C63 -89.6(5) . . . . ?
N4 C2 C1 Rh1 -179.4(3) . . . . ?
N4 C2 C1 N2 0.4(4) . . . . ?
N4 C62 C67 C66 178.4(4) . . . . ?
N4 C62 C67 C68 -1.5(6) . . . . ?
N4 C62 C63 C64 -178.3(4) . . . . ?
N4 C62 C63 C71 0.3(7) . . . . ?
C12 N1 C10 C9 0.6(5) . . . . ?
C12 N1 C10 C5 -177.4(4) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C12 C13 C9 C10 1.6(5) . . . . ?
C12 C13 C9 C8 -179.1(5) . . . . ?
C12 C11 C4 N7 168.8(4) . . . . ?
C12 C11 C4 C3 -7.4(7) . . . . ?
C13 C12 C11 C16 5.8(7) . . . . ?
C13 C12 C11 C4 -174.0(4) . . . . ?
C13 C14 C15 C16 3.9(9) . . . . ?
C13 C14 C15 C17 -177.0(7) . . . . ?
C13 C9 C8 C7 -179.2(5) . . . . ?
C14 C13 C9 C10 -174.8(6) . . . . ?
C14 C13 C9 C8 4.5(10) . . . . ?
C14 C15 C16 C11 -1.4(10) . . . . ?
C14 C15 C17 C20 -123.0(9) . . . . ?
C14 C15 C17 C19 119.3(9) . . . . ?
C14 C15 C17 C18 6.4(13) . . . . ?
C15 C16 C11 C12 -3.5(8) . . . . ?
C15 C16 C11 C4 176.4(5) . . . . ?
C16 C15 C17 C20 56.1(12) . . . . ?
C16 C15 C17 C19 -61.6(9) . . . . ?
C16 C15 C17 C18 -174.5(8) . . . . ?
C16 C11 C4 N7 -11.0(7) . . . . ?
C16 C11 C4 C3 172.8(5) . . . . ?
C11 C12 C13 C14 -3.5(7) . . . . ?
C11 C12 C13 C9 179.6(4) . . . . ?
C11 C4 C3 Rh1 -0.2(6) . . . . ?
C11 C4 C3 N5 177.8(4) . . . . ?
C10 N1 C12 C13 0.4(5) . . . . ?
C10 N1 C12 C11 179.5(4) . . . . ?
C10 C9 C8 C7 0.0(8) . . . . ?
C10 C5 C2 N4 174.8(4) . . . . ?
C10 C5 C2 C1 -2.7(6) . . . . ?
C9 C13 C14 C15 174.4(6) . . . . ?
C9 C10 C5 C6 3.3(6) . . . . ?
C9 C10 C5 C2 -174.7(4) . . . . ?
C9 C8 C7 C6 1.7(8) . . . . ?
C9 C8 C7 C21 -179.6(5) . . . . ?
C8 C7 C6 C5 -0.8(8) . . . . ?
C8 C7 C21 C23 11.2(9) . . . . ?
C8 C7 C21 C24 131.5(7) . . . . ?
C8 C7 C21 C22 -114.3(6) . . . . ?
C7 C6 C5 C10 -1.7(7) . . . . ?
C7 C6 C5 C2 176.2(4) . . . . ?
C6 C7 C21 C23 -170.1(6) . . . . ?
C6 C7 C21 C24 -49.8(8) . . . . ?
C6 C7 C21 C22 64.4(7) . . . . ?
C6 C5 C2 N4 -3.0(7) . . . . ?
C6 C5 C2 C1 179.4(4) . . . . ?
C5 C10 C9 C13 176.8(4) . . . . ?
C5 C10 C9 C8 -2.6(7) . . . . ?
C5 C2 C1 Rh1 -1.5(6) . . . . ?
C5 C2 C1 N2 178.3(4) . . . . ?
C4 N7 C25 C26 99.4(5) . . . . ?
C4 N7 C25 C30 -78.7(5) . . . . ?
C3 N5 N6 N7 0.6(4) . . . . ?
C3 N5 C37 C42 -87.8(5) . . . . ?
C3 N5 C37 C38 92.2(5) . . . . ?
C2 N4 C62 C67 -83.9(6) . . . . ?
C2 N4 C62 C63 95.3(5) . . . . ?
C1 N2 N3 N4 0.8(4) . . . . ?
C1 N2 C50 C55 96.9(5) . . . . ?
C1 N2 C50 C51 -84.0(5) . . . . ?
C37 N5 N6 N7 174.9(3) . . . . ?
C37 N5 C3 Rh1 3.6(6) . . . . ?
C37 N5 C3 C4 -174.3(4) . . . . ?
C37 C42 C41 C40 0.5(7) . . . . ?
C37 C42 C43 C44 147.4(4) . . . . ?
C37 C42 C43 C45 -88.6(5) . . . . ?
C37 C38 C46 C47 127.5(5) . . . . ?
C37 C38 C46 C48 -97.1(7) . . . . ?
C37 C38 C46 C49 -133.6(19) . . . . ?
C42 C37 C38 C39 2.2(6) . . . . ?
C42 C37 C38 C46 -178.4(4) . . . . ?
C42 C41 C40 C39 0.8(8) . . . . ?
C41 C42 C43 C44 -34.6(6) . . . . ?
C41 C42 C43 C45 89.4(5) . . . . ?
C41 C40 C39 C38 -0.7(8) . . . . ?
C40 C39 C38 C37 -0.7(6) . . . . ?
C40 C39 C38 C46 179.9(4) . . . . ?
C39 C38 C46 C47 -53.2(6) . . . . ?
C39 C38 C46 C48 82.2(7) . . . . ?
C39 C38 C46 C49 45.7(19) . . . . ?
C38 C37 C42 C41 -2.1(6) . . . . ?
C38 C37 C42 C43 176.1(4) . . . . ?
C43 C42 C41 C40 -177.6(5) . . . . ?
C25 N7 C4 C11 -2.8(7) . . . . ?
C25 N7 C4 C3 173.9(4) . . . . ?
C25 C26 C27 C28 1.8(6) . . . . ?
C25 C26 C31 C33 119.8(5) . . . . ?
C25 C26 C31 C32 -113.1(7) . . . . ?
C25 C30 C34 C35 -118.9(5) . . . . ?
C25 C30 C34 C36 117.0(5) . . . . ?
C26 C25 C30 C29 -1.9(6) . . . . ?
C26 C25 C30 C34 178.4(4) . . . . ?
C26 C27 C28 C29 -2.9(7) . . . . ?
C27 C26 C31 C33 -60.5(6) . . . . ?
C27 C26 C31 C32 66.6(8) . . . . ?
C27 C28 C29 C30 1.6(7) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C28 C29 C30 C34 -179.5(4) . . . . ?
C29 C30 C34 C35 61.4(6) . . . . ?
C29 C30 C34 C36 -62.7(6) . . . . ?
C30 C25 C26 C27 0.6(6) . . . . ?
C30 C25 C26 C31 -179.7(4) . . . . ?
C31 C26 C27 C28 -177.9(4) . . . . ?
C50 N2 N3 N4 178.5(3) . . . . ?
C50 N2 C1 Rh1 1.8(6) . . . . ?
C50 N2 C1 C2 -178.0(4) . . . . ?
C50 C55 C54 C53 -0.3(6) . . . . ?
C50 C55 C59 C61 -114.1(6) . . . . ?
C50 C55 C59 C60 119.1(5) . . . . ?
C50 C51 C56 C57 151.8(4) . . . . ?
C50 C51 C56 C58 -83.4(5) . . . . ?
C55 C50 C51 C52 -0.5(6) . . . . ?
C55 C50 C51 C56 179.1(4) . . . . ?
C55 C54 C53 C52 0.4(7) . . . . ?
C54 C55 C59 C61 65.6(6) . . . . ?
C54 C55 C59 C60 -61.1(6) . . . . ?
C54 C53 C52 C51 -0.6(7) . . . . ?
C53 C52 C51 C50 0.6(6) . . . . ?
C53 C52 C51 C56 -179.0(4) . . . . ?
C52 C51 C56 C57 -28.6(5) . . . . ?
C52 C51 C56 C58 96.1(5) . . . . ?
C51 C50 C55 C54 0.4(6) . . . . ?
C51 C50 C55 C59 -179.9(4) . . . . ?
C59 C55 C54 C53 179.9(4) . . . . ?
C62 N4 C2 C5 -2.6(7) . . . . ?
C62 N4 C2 C1 175.4(4) . . . . ?
C62 C67 C66 C65 -0.3(7) . . . . ?
C62 C67 C68 C69 -123.6(6) . . . . ?
C62 C67 C68 C70 111.4(6) . . . . ?
C62 C63 C71 C73 123.1(6) . . . . ?
C62 C63 C71 C72 -109.9(6) . . . . ?
C67 C62 C63 C64 0.8(7) . . . . ?
C67 C62 C63 C71 179.5(5) . . . . ?
C67 C66 C65 C64 1.2(8) . . . . ?
C66 C67 C68 C69 56.6(7) . . . . ?
C66 C67 C68 C70 -68.5(6) . . . . ?
C66 C65 C64 C63 -1.1(9) . . . . ?
C65 C64 C63 C62 0.1(8) . . . . ?
C65 C64 C63 C71 -178.6(6) . . . . ?
C64 C63 C71 C73 -58.3(8) . . . . ?
C64 C63 C71 C72 68.7(8) . . . . ?
C63 C62 C67 C66 -0.7(7) . . . . ?
C63 C62 C67 C68 179.4(5) . . . . ?
C68 C67 C66 C65 179.6(5) . . . . ?
C17 C15 C16 C11 179.5(7) . . . . ?
C21 C7 C6 C5 -179.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
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
_platon_squeeze_void_content
1 0.000 0.000 0.500 1023 12 ' '
2 0.135 0.217 0.812 18 -1 ' '
3 0.300 0.806 0.025 7 -1 ' '
4 0.420 0.152 0.899 9 0 ' '
5 0.579 0.848 0.101 8 0 ' '
6 0.700 0.194 0.975 7 0 ' '
7 0.864 0.783 0.188 18 -1 ' '
####################################################################### 
# 
# 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_cu_gkle0113_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1435499'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H69 N7, Cl, F6 P'
_chemical_formula_sum            'C60 H69 Cl F6 N7 P'
_chemical_formula_weight         1068.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2214(4)
_cell_length_b                   24.0518(5)
_cell_length_c                   15.2494(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.8560(9)
_cell_angle_gamma                90
_cell_volume                     5630.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dull whiteish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.261
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            198184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.247
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10149
_reflns_number_total             11093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11093
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+3.5232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F3A \\sim F1-F4A \\sim F1-F5A \\sim F1-F6A
 with sigma of 0.02
 F2-F3A \\sim F2-F4A \\sim F2-F5A \\sim F2-F6A
 with sigma of 0.02
3. Others
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C18(H18), C20(H20), C43(H43), C37(H37), C28(H28), C30(H30),
 C58(H58), C56(H56), C47(H47), C49(H49)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C44(H44A,H44B,H44C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21665(8) 0.52007(5) 0.48755(8) 0.0212(3) Uani 1 1 d . . . . .
H1 H 0.1638(14) 0.5158(8) 0.4445(14) 0.032(5) Uiso 1 1 d . . . . .
N2 N -0.00431(8) 0.62973(5) 0.48324(9) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.02743(8) 0.66353(5) 0.55471(9) 0.0275(3) Uani 1 1 d . . . . .
N4 N 0.09229(8) 0.63481(5) 0.61254(9) 0.0241(3) Uani 1 1 d . . . . .
N5 N 0.16977(8) 0.54813(5) 0.19466(8) 0.0228(3) Uani 1 1 d . . . . .
N6 N 0.20159(8) 0.50962(5) 0.15279(9) 0.0244(3) Uani 1 1 d . . . . .
N7 N 0.25336(8) 0.47967(5) 0.22238(8) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.22313(10) 0.51811(6) 0.58134(10) 0.0213(3) Uani 1 1 d . . . . .
C5 C 0.29608(10) 0.48652(6) 0.63160(10) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.31769(10) 0.48048(6) 0.72726(10) 0.0242(3) Uani 1 1 d . . . . .
H6 H 0.3668 0.4589 0.7606 0.029 Uiso 1 1 calc R . . . .
C7 C 0.26690(10) 0.50628(6) 0.77414(10) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.19491(10) 0.53742(6) 0.72282(10) 0.0248(3) Uani 1 1 d . . . . .
H8 H 0.1596 0.5543 0.7544 0.030 Uiso 1 1 calc R . . . .
C3 C 0.17239(10) 0.54485(6) 0.62719(10) 0.0230(3) Uani 1 1 d . . . . .
C16 C 0.28421(9) 0.48710(6) 0.47783(10) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.33563(9) 0.46637(6) 0.56451(10) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.40617(10) 0.43169(6) 0.57218(10) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.4401 0.4177 0.6310 0.027 Uiso 1 1 calc R . . . .
C19 C 0.42688(10) 0.41746(6) 0.49302(10) 0.0226(3) Uani 1 1 d . . . . .
C20 C 0.37668(10) 0.43974(6) 0.40825(10) 0.0230(3) Uani 1 1 d . . . . .
H20 H 0.3922 0.4310 0.3548 0.028 Uiso 1 1 calc R . . . .
C15 C 0.30460(10) 0.47431(6) 0.39755(10) 0.0209(3) Uani 1 1 d . . . . .
C9 C 0.28842(11) 0.49871(7) 0.87950(11) 0.0292(3) Uani 1 1 d . . . . .
C10 C 0.24560(13) 0.54395(9) 0.92120(12) 0.0404(4) Uani 1 1 d . . . . .
H10A H 0.1822 0.5421 0.8925 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.2665 0.5806 0.9096 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.2608 0.5380 0.9881 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.38714(13) 0.50223(11) 0.92831(12) 0.0482(5) Uani 1 1 d . . . . .
H11A H 0.3996 0.4990 0.9954 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.4088 0.5380 0.9141 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.4160 0.4719 0.9066 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.25559(16) 0.44236(9) 0.89615(14) 0.0485(5) Uani 1 1 d . . . . .
H12A H 0.1927 0.4401 0.8641 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.2674 0.4369 0.9628 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.2853 0.4134 0.8724 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.50027(10) 0.37584(6) 0.49899(11) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.51423(15) 0.36639(10) 0.40586(14) 0.0502(5) Uani 1 1 d . . . . .
H22A H 0.5326 0.4013 0.3846 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.4597 0.3537 0.3604 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.5594 0.3381 0.4128 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.58492(11) 0.39605(8) 0.56894(15) 0.0422(4) Uani 1 1 d . . . . .
H24A H 0.5994 0.4329 0.5505 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.6318 0.3699 0.5710 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.5781 0.3984 0.6304 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.47384(13) 0.31999(7) 0.53090(15) 0.0404(4) Uani 1 1 d . . . . .
H23A H 0.5192 0.2923 0.5349 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.4187 0.3075 0.4862 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.4667 0.3246 0.5919 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.10276(10) 0.58342(6) 0.57870(10) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.03859(10) 0.58077(6) 0.49397(11) 0.0252(3) Uani 1 1 d . . . . .
H1A H 0.0231(12) 0.5523(8) 0.4500(13) 0.028(5) Uiso 1 1 d . . . . .
C14 C 0.25500(9) 0.49844(6) 0.30790(10) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.19984(10) 0.54349(6) 0.28750(10) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.1832(12) 0.5684(8) 0.3280(13) 0.031(5) Uiso 1 1 d . . . . .
C35 C -0.07276(10) 0.65013(6) 0.40238(11) 0.0286(3) Uani 1 1 d . . . . .
C40 C -0.15680(11) 0.65616(6) 0.40649(12) 0.0307(4) Uani 1 1 d . . . . .
C43 C -0.21913(11) 0.67777(7) 0.32796(13) 0.0371(4) Uani 1 1 d . . . . .
H43 H -0.2773 0.6821 0.3280 0.044 Uiso 1 1 calc R . . . .
C38 C -0.19868(12) 0.69316(7) 0.24964(13) 0.0394(4) Uani 1 1 d . . . . .
C37 C -0.11355(13) 0.68613(8) 0.24959(13) 0.0406(4) Uani 1 1 d . . . . .
H37 H -0.0992 0.6966 0.1962 0.049 Uiso 1 1 calc R . . . .
C36 C -0.04890(12) 0.66422(8) 0.32553(12) 0.0351(4) Uani 1 1 d . . . . .
C44 C -0.17935(11) 0.64145(8) 0.49206(14) 0.0386(4) Uani 1 1 d . . . . .
H44A H -0.1521 0.6059 0.5169 0.058 Uiso 1 1 calc GR . . . .
H44B H -0.2427 0.6382 0.4762 0.058 Uiso 1 1 calc GR . . . .
H44C H -0.1579 0.6706 0.5388 0.058 Uiso 1 1 calc GR . . . .
C42 C -0.26719(15) 0.71695(10) 0.16525(16) 0.0549(6) Uani 1 1 d . . . . .
H42A H -0.2387 0.7354 0.1255 0.082 Uiso 1 1 calc GR . . . .
H42B H -0.3029 0.7440 0.1850 0.082 Uiso 1 1 calc GR . . . .
H42C H -0.3044 0.6869 0.1307 0.082 Uiso 1 1 calc GR . . . .
C41 C 0.04225(14) 0.65595(10) 0.32264(14) 0.0494(5) Uani 1 1 d . . . . .
H41A H 0.0843 0.6697 0.3803 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.0493 0.6765 0.2700 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.0525 0.6163 0.3157 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.14298(10) 0.66212(6) 0.69793(11) 0.0253(3) Uani 1 1 d . . . . .
C27 C 0.10307(11) 0.67314(7) 0.76403(12) 0.0322(4) Uani 1 1 d . . . . .
C28 C 0.15328(13) 0.69974(8) 0.84464(13) 0.0383(4) Uani 1 1 d . . . . .
H28 H 0.1279 0.7075 0.8914 0.046 Uiso 1 1 calc R . . . .
C29 C 0.23859(13) 0.71533(7) 0.85912(12) 0.0377(4) Uani 1 1 d . . . . .
C30 C 0.27486(11) 0.70381(7) 0.79090(13) 0.0371(4) Uani 1 1 d . . . . .
H30 H 0.3335 0.7145 0.8003 0.045 Uiso 1 1 calc R . . . .
C31 C 0.22858(11) 0.67699(7) 0.70842(12) 0.0309(3) Uani 1 1 d . . . . .
C32 C 0.01010(14) 0.65764(10) 0.75197(17) 0.0534(6) Uani 1 1 d . . . . .
H32A H -0.0292 0.6839 0.7093 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.0005 0.6590 0.8122 0.080 Uiso 1 1 calc GR . . . .
H32C H -0.0015 0.6200 0.7265 0.080 Uiso 1 1 calc GR . . . .
C33 C 0.28951(16) 0.74505(10) 0.94695(15) 0.0575(6) Uani 1 1 d . . . . .
H33A H 0.3518 0.7377 0.9604 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.2711 0.7316 0.9984 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.2787 0.7851 0.9391 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.27157(14) 0.66510(10) 0.63692(16) 0.0501(5) Uani 1 1 d . . . . .
H34A H 0.2974 0.6279 0.6472 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.3173 0.6927 0.6418 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.2281 0.6670 0.5750 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.10757(10) 0.58837(6) 0.13959(10) 0.0237(3) Uani 1 1 d . . . . .
C59 C 0.02166(11) 0.57141(6) 0.09910(10) 0.0261(3) Uani 1 1 d . . . . .
C58 C -0.03701(11) 0.61194(7) 0.05100(11) 0.0297(3) Uani 1 1 d . . . . .
H58 H -0.0963 0.6020 0.0222 0.036 Uiso 1 1 calc R . . . .
C57 C -0.01141(11) 0.66640(7) 0.04390(11) 0.0305(3) Uani 1 1 d . . . . .
C56 C 0.07582(11) 0.68061(7) 0.08433(12) 0.0313(4) Uani 1 1 d . . . . .
H56 H 0.0937 0.7177 0.0787 0.038 Uiso 1 1 calc R . . . .
C55 C 0.13767(11) 0.64195(7) 0.13282(11) 0.0278(3) Uani 1 1 d . . . . .
C62 C -0.00837(12) 0.51303(7) 0.10730(12) 0.0343(4) Uani 1 1 d . . . . .
H62A H 0.0318 0.4866 0.0936 0.051 Uiso 1 1 calc GR . . . .
H62B H -0.0670 0.5077 0.0632 0.051 Uiso 1 1 calc GR . . . .
H62C H -0.0094 0.5068 0.1704 0.051 Uiso 1 1 calc GR . . . .
C61 C -0.07737(13) 0.70960(8) -0.00603(14) 0.0425(4) Uani 1 1 d . . . . .
H61A H -0.0739 0.7416 0.0349 0.064 Uiso 1 1 calc GR . . . .
H61B H -0.1360 0.6935 -0.0235 0.064 Uiso 1 1 calc GR . . . .
H61C H -0.0651 0.7217 -0.0619 0.064 Uiso 1 1 calc GR . . . .
C60 C 0.23218(12) 0.65762(8) 0.17542(15) 0.0431(5) Uani 1 1 d . . . . .
H60A H 0.2414 0.6953 0.1558 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.2684 0.6313 0.1550 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.2482 0.6564 0.2431 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.30027(10) 0.43471(6) 0.19623(10) 0.0235(3) Uani 1 1 d . . . . .
C46 C 0.26672(11) 0.38131(7) 0.19192(11) 0.0296(3) Uani 1 1 d . . . . .
C47 C 0.31261(13) 0.33945(7) 0.16442(12) 0.0360(4) Uani 1 1 d . . . . .
H47 H 0.2920 0.3023 0.1605 0.043 Uiso 1 1 calc R . . . .
C48 C 0.38769(13) 0.35063(8) 0.14258(12) 0.0381(4) Uani 1 1 d . . . . .
C49 C 0.41919(12) 0.40461(8) 0.15049(12) 0.0344(4) Uani 1 1 d . . . . .
H49 H 0.4712 0.4121 0.1368 0.041 Uiso 1 1 calc R . . . .
C50 C 0.37655(11) 0.44822(7) 0.17805(10) 0.0270(3) Uani 1 1 d . . . . .
C53 C 0.18649(13) 0.36936(8) 0.21751(15) 0.0416(4) Uani 1 1 d . . . . .
H53A H 0.1958 0.3815 0.2813 0.062 Uiso 1 1 calc GR . . . .
H53B H 0.1745 0.3293 0.2125 0.062 Uiso 1 1 calc GR . . . .
H53C H 0.1368 0.3895 0.1754 0.062 Uiso 1 1 calc GR . . . .
C52 C 0.43582(18) 0.30442(10) 0.11303(17) 0.0594(6) Uani 1 1 d . . . . .
H52A H 0.4653 0.3193 0.0713 0.089 Uiso 1 1 calc GR . . . .
H52B H 0.3944 0.2756 0.0808 0.089 Uiso 1 1 calc GR . . . .
H52C H 0.4790 0.2883 0.1678 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.41313(12) 0.50609(8) 0.19183(13) 0.0357(4) Uani 1 1 d . . . . .
H51A H 0.3712 0.5317 0.1507 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.4678 0.5069 0.1774 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.4243 0.5174 0.2564 0.054 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.04438(3) 0.48092(2) 0.34516(3) 0.03067(10) Uani 1 1 d . . . . .
P1 P 0.48077(3) 0.67018(2) 0.16068(3) 0.03868(12) Uani 1 1 d . . . . .
F1 F 0.40116(10) 0.64314(6) 0.08069(10) 0.0686(4) Uani 1 1 d D . . . .
F2 F 0.55908(8) 0.69550(7) 0.24261(9) 0.0649(4) Uani 1 1 d D . . . .
F3 F 0.45266(15) 0.63287(11) 0.23355(14) 0.0688(9) Uani 0.835(7) 1 d . . P A 1
F4 F 0.41744(17) 0.71778(9) 0.17128(17) 0.0574(6) Uani 0.835(7) 1 d . . P A 1
F5 F 0.50608(13) 0.70582(12) 0.08713(14) 0.0650(7) Uani 0.835(7) 1 d . . P A 1
F6 F 0.54226(17) 0.62138(10) 0.1495(2) 0.0868(10) Uani 0.835(7) 1 d . . P A 1
F3A F 0.5008(14) 0.6171(5) 0.2128(9) 0.142(8) Uani 0.165(7) 1 d D . P A 2
F4A F 0.4261(9) 0.6959(13) 0.211(2) 0.174(14) Uani 0.165(7) 1 d D . P A 2
F5A F 0.478(2) 0.7256(10) 0.117(2) 0.29(2) Uani 0.165(7) 1 d D . P A 2
F6A F 0.5476(12) 0.6529(14) 0.1165(15) 0.208(17) Uani 0.165(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.90(2) . ?
N1 C4 1.4007(18) . ?
N1 C16 1.3989(18) . ?
N2 N3 1.3233(18) . ?
N2 C1 1.351(2) . ?
N2 C35 1.4522(19) . ?
N3 N4 1.3275(18) . ?
N4 C2 1.3710(19) . ?
N4 C26 1.4531(19) . ?
N5 N6 1.3210(17) . ?
N5 C13 1.3447(19) . ?
N5 C54 1.4534(19) . ?
N6 N7 1.3320(17) . ?
N7 C14 1.3723(18) . ?
N7 C45 1.4504(18) . ?
C4 C5 1.407(2) . ?
C4 C3 1.397(2) . ?
C5 C6 1.393(2) . ?
C5 C17 1.455(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(2) . ?
C7 C8 1.395(2) . ?
C7 C9 1.541(2) . ?
C8 H8 0.9500 . ?
C8 C3 1.396(2) . ?
C3 C2 1.464(2) . ?
C16 C17 1.407(2) . ?
C16 C15 1.402(2) . ?
C17 C18 1.390(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(2) . ?
C19 C20 1.393(2) . ?
C19 C21 1.535(2) . ?
C20 H20 0.9500 . ?
C20 C15 1.401(2) . ?
C15 C14 1.464(2) . ?
C9 C10 1.535(2) . ?
C9 C11 1.535(2) . ?
C9 C12 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.526(2) . ?
C21 C24 1.521(2) . ?
C21 C23 1.536(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 C1 1.374(2) . ?
C1 H1A 0.934(19) . ?
C14 C13 1.375(2) . ?
C13 H13 0.96(2) . ?
C35 C40 1.392(2) . ?
C35 C36 1.390(3) . ?
C40 C43 1.394(2) . ?
C40 C44 1.507(3) . ?
C43 H43 0.9500 . ?
C43 C38 1.389(3) . ?
C38 C37 1.391(3) . ?
C38 C42 1.515(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.390(2) . ?
C36 C41 1.507(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C26 C27 1.388(2) . ?
C26 C31 1.392(2) . ?
C27 C28 1.392(2) . ?
C27 C32 1.506(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 C30 1.379(3) . ?
C29 C33 1.507(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(2) . ?
C31 C34 1.499(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C54 C59 1.390(2) . ?
C54 C55 1.394(2) . ?
C59 C58 1.394(2) . ?
C59 C62 1.505(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.389(2) . ?
C57 C56 1.391(2) . ?
C57 C61 1.509(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.392(2) . ?
C55 C60 1.507(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C45 C46 1.388(2) . ?
C45 C50 1.391(2) . ?
C46 C47 1.395(2) . ?
C46 C53 1.502(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 C49 1.386(3) . ?
C48 C52 1.508(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(2) . ?
C50 C51 1.501(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
P1 F1 1.6002(14) . ?
P1 F2 1.5873(14) . ?
P1 F3 1.6049(18) . ?
P1 F4 1.581(2) . ?
P1 F5 1.568(2) . ?
P1 F6 1.5847(19) . ?
P1 F3A 1.483(11) . ?
P1 F4A 1.488(14) . ?
P1 F5A 1.487(14) . ?
P1 F6A 1.508(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 H1 118.7(13) . . ?
C16 N1 H1 116.7(12) . . ?
C16 N1 C4 106.64(12) . . ?
N3 N2 C1 112.81(13) . . ?
N3 N2 C35 118.62(12) . . ?
C1 N2 C35 128.32(13) . . ?
N2 N3 N4 103.97(12) . . ?
N3 N4 C2 112.78(12) . . ?
N3 N4 C26 117.23(12) . . ?
C2 N4 C26 129.93(13) . . ?
N6 N5 C13 112.66(12) . . ?
N6 N5 C54 119.62(12) . . ?
C13 N5 C54 127.70(13) . . ?
N5 N6 N7 103.78(11) . . ?
N6 N7 C14 113.13(12) . . ?
N6 N7 C45 115.84(11) . . ?
C14 N7 C45 130.99(12) . . ?
N1 C4 C5 110.29(12) . . ?
C3 C4 N1 129.32(13) . . ?
C3 C4 C5 120.26(13) . . ?
C4 C5 C17 106.33(12) . . ?
C6 C5 C4 120.63(13) . . ?
C6 C5 C17 133.03(14) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.90(14) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C9 120.56(14) . . ?
C8 C7 C6 118.43(14) . . ?
C8 C7 C9 120.98(14) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C3 122.94(14) . . ?
C3 C8 H8 118.5 . . ?
C4 C3 C2 121.48(13) . . ?
C8 C3 C4 117.80(13) . . ?
C8 C3 C2 120.50(13) . . ?
N1 C16 C17 110.38(12) . . ?
N1 C16 C15 129.13(13) . . ?
C15 C16 C17 120.49(13) . . ?
C16 C17 C5 106.28(12) . . ?
C18 C17 C5 132.74(14) . . ?
C18 C17 C16 120.91(13) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.73(13) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C21 120.48(13) . . ?
C20 C19 C18 118.43(13) . . ?
C20 C19 C21 121.02(13) . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C15 123.51(13) . . ?
C15 C20 H20 118.2 . . ?
C16 C15 C14 121.01(13) . . ?
C20 C15 C16 116.89(13) . . ?
C20 C15 C14 122.03(13) . . ?
C10 C9 C7 111.59(14) . . ?
C11 C9 C7 110.39(14) . . ?
C11 C9 C10 107.51(15) . . ?
C12 C9 C7 107.97(14) . . ?
C12 C9 C10 109.62(15) . . ?
C12 C9 C11 109.76(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C21 C23 107.36(13) . . ?
C22 C21 C19 112.80(13) . . ?
C22 C21 C23 107.77(15) . . ?
C24 C21 C19 109.89(13) . . ?
C24 C21 C22 109.18(16) . . ?
C24 C21 C23 109.78(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C2 C3 123.39(13) . . ?
N4 C2 C1 104.32(13) . . ?
C1 C2 C3 132.23(14) . . ?
N2 C1 C2 106.12(13) . . ?
N2 C1 H1A 122.9(11) . . ?
C2 C1 H1A 131.0(11) . . ?
N7 C14 C15 126.38(13) . . ?
N7 C14 C13 103.46(12) . . ?
C13 C14 C15 130.15(13) . . ?
N5 C13 C14 106.96(13) . . ?
N5 C13 H13 122.9(11) . . ?
C14 C13 H13 130.1(11) . . ?
C40 C35 N2 119.21(15) . . ?
C36 C35 N2 116.97(15) . . ?
C36 C35 C40 123.79(15) . . ?
C35 C40 C43 116.68(17) . . ?
C35 C40 C44 121.99(15) . . ?
C43 C40 C44 121.32(16) . . ?
C40 C43 H43 119.0 . . ?
C38 C43 C40 121.97(17) . . ?
C38 C43 H43 119.0 . . ?
C43 C38 C37 118.74(16) . . ?
C43 C38 C42 121.17(19) . . ?
C37 C38 C42 120.08(19) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.81(18) . . ?
C36 C37 H37 119.1 . . ?
C35 C36 C37 117.00(17) . . ?
C35 C36 C41 122.41(16) . . ?
C37 C36 C41 120.59(17) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C26 N4 118.38(14) . . ?
C27 C26 C31 123.33(15) . . ?
C31 C26 N4 118.27(14) . . ?
C26 C27 C28 116.87(16) . . ?
C26 C27 C32 123.21(15) . . ?
C28 C27 C32 119.92(16) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.43(17) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C33 120.25(19) . . ?
C30 C29 C28 118.34(16) . . ?
C30 C29 C33 121.40(18) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.41(16) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C30 116.61(16) . . ?
C26 C31 C34 123.26(16) . . ?
C30 C31 C34 120.12(16) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C59 C54 N5 118.05(13) . . ?
C59 C54 C55 124.27(14) . . ?
C55 C54 N5 117.66(14) . . ?
C54 C59 C58 116.40(14) . . ?
C54 C59 C62 122.80(14) . . ?
C58 C59 C62 120.79(15) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 C59 122.01(15) . . ?
C57 C58 H58 119.0 . . ?
C58 C57 C56 118.94(15) . . ?
C58 C57 C61 120.50(16) . . ?
C56 C57 C61 120.55(16) . . ?
C57 C56 H56 119.1 . . ?
C57 C56 C55 121.77(15) . . ?
C55 C56 H56 119.1 . . ?
C54 C55 C60 122.10(15) . . ?
C56 C55 C54 116.57(15) . . ?
C56 C55 C60 121.33(15) . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C46 C45 N7 118.05(14) . . ?
C46 C45 C50 124.55(14) . . ?
C50 C45 N7 117.39(13) . . ?
C45 C46 C47 116.29(16) . . ?
C45 C46 C53 121.60(15) . . ?
C47 C46 C53 122.10(16) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.80(16) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C52 120.50(19) . . ?
C49 C48 C47 119.19(15) . . ?
C49 C48 C52 120.29(19) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.75(16) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C49 116.37(15) . . ?
C45 C50 C51 121.72(14) . . ?
C49 C50 C51 121.85(15) . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F1 P1 F3 87.74(9) . . ?
F2 P1 F1 177.94(9) . . ?
F2 P1 F3 90.22(9) . . ?
F4 P1 F1 88.92(11) . . ?
F4 P1 F2 91.32(11) . . ?
F4 P1 F3 89.70(14) . . ?
F4 P1 F6 178.54(15) . . ?
F5 P1 F1 90.59(10) . . ?
F5 P1 F2 91.45(10) . . ?
F5 P1 F3 178.33(12) . . ?
F5 P1 F4 90.36(13) . . ?
F5 P1 F6 90.49(14) . . ?
F6 P1 F1 89.88(12) . . ?
F6 P1 F2 89.85(12) . . ?
F6 P1 F3 89.41(15) . . ?
F3A P1 F1 92.4(6) . . ?
F3A P1 F2 85.8(6) . . ?
F3A P1 F4A 98.2(14) . . ?
F3A P1 F5A 169.6(14) . . ?
F3A P1 F6A 86.4(15) . . ?
F4A P1 F1 95.5(6) . . ?
F4A P1 F2 83.7(6) . . ?
F4A P1 F6A 169.4(11) . . ?
F5A P1 F1 96.8(7) . . ?
F5A P1 F2 85.0(7) . . ?
F5A P1 F4A 86(2) . . ?
F5A P1 F6A 88(2) . . ?
F6A P1 F1 93.8(6) . . ?
F6A P1 F2 87.1(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 177.58(13) . . . . ?
N1 C4 C5 C17 -1.75(16) . . . . ?
N1 C4 C3 C8 -177.60(15) . . . . ?
N1 C4 C3 C2 -3.0(2) . . . . ?
N1 C16 C17 C5 1.59(16) . . . . ?
N1 C16 C17 C18 179.00(13) . . . . ?
N1 C16 C15 C20 -179.86(14) . . . . ?
N1 C16 C15 C14 3.1(2) . . . . ?
N2 N3 N4 C2 0.46(17) . . . . ?
N2 N3 N4 C26 177.86(13) . . . . ?
N2 C35 C40 C43 177.79(14) . . . . ?
N2 C35 C40 C44 -0.8(2) . . . . ?
N2 C35 C36 C37 -177.16(15) . . . . ?
N2 C35 C36 C41 3.5(3) . . . . ?
N3 N2 C1 C2 -0.07(18) . . . . ?
N3 N2 C35 C40 -74.19(19) . . . . ?
N3 N2 C35 C36 103.85(17) . . . . ?
N3 N4 C2 C3 176.91(14) . . . . ?
N3 N4 C2 C1 -0.51(17) . . . . ?
N3 N4 C26 C27 68.24(19) . . . . ?
N3 N4 C26 C31 -110.39(16) . . . . ?
N4 C2 C1 N2 0.33(17) . . . . ?
N4 C26 C27 C28 -179.49(15) . . . . ?
N4 C26 C27 C32 0.6(3) . . . . ?
N4 C26 C31 C30 179.19(14) . . . . ?
N4 C26 C31 C34 -1.4(2) . . . . ?
N5 N6 N7 C14 0.04(16) . . . . ?
N5 N6 N7 C45 -177.86(12) . . . . ?
N5 C54 C59 C58 176.65(13) . . . . ?
N5 C54 C59 C62 -2.2(2) . . . . ?
N5 C54 C55 C56 -176.29(14) . . . . ?
N5 C54 C55 C60 3.8(2) . . . . ?
N6 N5 C13 C14 -0.37(17) . . . . ?
N6 N5 C54 C59 77.91(18) . . . . ?
N6 N5 C54 C55 -103.69(17) . . . . ?
N6 N7 C14 C15 179.39(14) . . . . ?
N6 N7 C14 C13 -0.26(17) . . . . ?
N6 N7 C45 C46 -98.77(16) . . . . ?
N6 N7 C45 C50 81.85(17) . . . . ?
N7 C14 C13 N5 0.36(16) . . . . ?
N7 C45 C46 C47 178.56(14) . . . . ?
N7 C45 C46 C53 -2.7(2) . . . . ?
N7 C45 C50 C49 -178.23(13) . . . . ?
N7 C45 C50 C51 4.6(2) . . . . ?
C4 N1 C16 C17 -2.65(16) . . . . ?
C4 N1 C16 C15 178.12(15) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C4 C5 C17 C16 0.10(16) . . . . ?
C4 C5 C17 C18 -176.88(16) . . . . ?
C4 C3 C2 N4 -132.47(16) . . . . ?
C4 C3 C2 C1 44.2(3) . . . . ?
C5 C4 C3 C8 -2.2(2) . . . . ?
C5 C4 C3 C2 172.41(14) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C9 178.33(14) . . . . ?
C5 C17 C18 C19 177.09(15) . . . . ?
C6 C5 C17 C16 -179.11(16) . . . . ?
C6 C5 C17 C18 3.9(3) . . . . ?
C6 C7 C8 C3 -1.3(2) . . . . ?
C6 C7 C9 C10 161.53(15) . . . . ?
C6 C7 C9 C11 42.0(2) . . . . ?
C6 C7 C9 C12 -77.94(19) . . . . ?
C7 C8 C3 C4 2.2(2) . . . . ?
C7 C8 C3 C2 -172.45(15) . . . . ?
C8 C7 C9 C10 -20.6(2) . . . . ?
C8 C7 C9 C11 -140.05(17) . . . . ?
C8 C7 C9 C12 99.96(19) . . . . ?
C8 C3 C2 N4 42.0(2) . . . . ?
C8 C3 C2 C1 -141.39(18) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C3 C4 C5 C17 -177.96(13) . . . . ?
C3 C2 C1 N2 -176.76(16) . . . . ?
C16 N1 C4 C5 2.71(16) . . . . ?
C16 N1 C4 C3 178.48(15) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C16 C15 C14 N7 -162.81(14) . . . . ?
C16 C15 C14 C13 16.7(2) . . . . ?
C17 C5 C6 C7 178.69(16) . . . . ?
C17 C16 C15 C20 1.0(2) . . . . ?
C17 C16 C15 C14 -176.10(13) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C17 C18 C19 C21 -175.48(14) . . . . ?
C18 C19 C20 C15 -2.1(2) . . . . ?
C18 C19 C21 C22 -179.00(16) . . . . ?
C18 C19 C21 C24 -56.92(19) . . . . ?
C18 C19 C21 C23 62.43(19) . . . . ?
C19 C20 C15 C16 0.9(2) . . . . ?
C19 C20 C15 C14 177.99(14) . . . . ?
C20 C19 C21 C22 4.2(2) . . . . ?
C20 C19 C21 C24 126.30(16) . . . . ?
C20 C19 C21 C23 -114.35(16) . . . . ?
C20 C15 C14 N7 20.3(2) . . . . ?
C20 C15 C14 C13 -160.18(16) . . . . ?
C15 C16 C17 C5 -179.11(13) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C15 C14 C13 N5 -179.26(14) . . . . ?
C9 C7 C8 C3 -179.26(15) . . . . ?
C21 C19 C20 C15 174.70(14) . . . . ?
C2 N4 C26 C27 -114.88(18) . . . . ?
C2 N4 C26 C31 66.5(2) . . . . ?
C1 N2 N3 N4 -0.23(17) . . . . ?
C1 N2 C35 C40 112.00(19) . . . . ?
C1 N2 C35 C36 -70.0(2) . . . . ?
C14 N7 C45 C46 83.8(2) . . . . ?
C14 N7 C45 C50 -95.60(19) . . . . ?
C13 N5 N6 N7 0.21(16) . . . . ?
C13 N5 C54 C59 -100.41(18) . . . . ?
C13 N5 C54 C55 78.0(2) . . . . ?
C35 N2 N3 N4 -174.97(13) . . . . ?
C35 N2 C1 C2 174.04(15) . . . . ?
C35 C40 C43 C38 -0.7(2) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C40 C35 C36 C41 -178.59(18) . . . . ?
C40 C43 C38 C37 0.7(3) . . . . ?
C40 C43 C38 C42 -179.55(17) . . . . ?
C43 C38 C37 C36 0.0(3) . . . . ?
C38 C37 C36 C35 -0.7(3) . . . . ?
C38 C37 C36 C41 178.67(19) . . . . ?
C36 C35 C40 C43 -0.1(2) . . . . ?
C36 C35 C40 C44 -178.71(16) . . . . ?
C44 C40 C43 C38 177.94(16) . . . . ?
C42 C38 C37 C36 -179.72(18) . . . . ?
C26 N4 C2 C3 -0.1(2) . . . . ?
C26 N4 C2 C1 -177.49(15) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C26 C31 C30 0.6(2) . . . . ?
C27 C26 C31 C34 -179.95(18) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C27 C28 C29 C33 178.80(19) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C29 C30 C31 C34 -179.51(18) . . . . ?
C31 C26 C27 C28 -0.9(3) . . . . ?
C31 C26 C27 C32 179.21(19) . . . . ?
C32 C27 C28 C29 -179.44(19) . . . . ?
C33 C29 C30 C31 -179.12(18) . . . . ?
C54 N5 N6 N7 -178.35(12) . . . . ?
C54 N5 C13 C14 178.04(14) . . . . ?
C54 C59 C58 C57 -0.2(2) . . . . ?
C59 C54 C55 C56 2.0(2) . . . . ?
C59 C54 C55 C60 -177.89(17) . . . . ?
C59 C58 C57 C56 1.4(3) . . . . ?
C59 C58 C57 C61 -177.94(16) . . . . ?
C58 C57 C56 C55 -1.0(3) . . . . ?
C57 C56 C55 C54 -0.6(2) . . . . ?
C57 C56 C55 C60 179.29(17) . . . . ?
C55 C54 C59 C58 -1.6(2) . . . . ?
C55 C54 C59 C62 179.53(15) . . . . ?
C62 C59 C58 C57 178.71(16) . . . . ?
C61 C57 C56 C55 178.34(17) . . . . ?
C45 N7 C14 C15 -3.1(2) . . . . ?
C45 N7 C14 C13 177.25(15) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C45 C50 C49 2.4(2) . . . . ?
C46 C45 C50 C51 -174.72(15) . . . . ?
C46 C47 C48 C49 1.6(3) . . . . ?
C46 C47 C48 C52 -179.98(18) . . . . ?
C47 C48 C49 C50 -1.3(3) . . . . ?
C48 C49 C50 C45 -0.7(2) . . . . ?
C48 C49 C50 C51 176.50(16) . . . . ?
C50 C45 C46 C47 -2.1(2) . . . . ?
C50 C45 C46 C53 176.62(16) . . . . ?
C53 C46 C47 C48 -178.73(17) . . . . ?
C52 C48 C49 C50 -179.68(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
