#------------------------------------------------------------------------------
#$Date: 2019-05-13 10:49:06 +0300 (Mon, 13 May 2019) $
#$Revision: 215051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/75/1547542.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_1547542
loop_
_publ_author_name
'Chen, Zhongtao'
'Zhao, Xiangxiang'
'Gong, Xinyi'
'Xu, Di'
'Ma, Yuguo'
_publ_section_title
;
 Macrocyclic Trinuclear Nickel Phenoxyimine Catalysts for High-Temperature
 Polymerization of Ethylene and Isospecific Polymerization of Propylene
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6561
_journal_paper_doi               10.1021/acs.macromol.7b00996
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety         'C105 H105 N3 O6, 0.5(C6 H12)'
_chemical_formula_sum            'C108 H111 N3 O6'
_chemical_formula_weight         1546.99
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   20.4648(8)
_cell_length_b                   20.4648(8)
_cell_length_c                   73.392(3)
_cell_measurement_reflns_used    7318
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      26.4350
_cell_measurement_theta_min      3.1830
_cell_volume                     26619.2(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.50  101.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017  178.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   22.50   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017  -38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   -7.00   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017  -54.0000  144.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   29.50   0.7500   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7954  -99.0000   60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0338654000
_diffrn_orient_matrix_UB_12      0.0353815000
_diffrn_orient_matrix_UB_13      0.0000232000
_diffrn_orient_matrix_UB_21      -0.0095939333
_diffrn_orient_matrix_UB_22      0.0085472333
_diffrn_orient_matrix_UB_23      -0.0086148667
_diffrn_orient_matrix_UB_31      -0.0190179333
_diffrn_orient_matrix_UB_32      0.0166337333
_diffrn_orient_matrix_UB_33      0.0043809333
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            44798
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0661
_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)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2808
_reflns_number_total             5790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma7b00996_si_003.cif
_cod_data_source_block           exp_6916
_cod_depositor_comments
;

2019-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C216 H222 N6 O12'
_cod_original_formula_weight         3093.98
_cod_original_formula_moiety         '2(C105 H105 N3 O6), C6 H12'
_cod_original_formula_units_Z            6
_cod_original_cell_volume        26619(2)
_cod_database_code               1547542
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         C1H1O1
_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   0.996
_shelx_estimated_absorpt_t_min   0.993
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.008
Uanis(C36) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.2
3.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C20(H20), C24(H24), C31(H31)
3.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
3.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
C1 C 0.77301(15) 1.05640(15) 0.05299(3) 0.0284(6) Uani 1 1 d . .
C2 C 0.78189(15) 0.99449(15) 0.04942(3) 0.0323(7) Uani 1 1 d . .
C3 C 0.85505(17) 1.00631(18) 0.05027(4) 0.0408(8) Uani 1 1 d . .
H3 H 0.8634 0.9654 0.0479 0.049 Uiso 1 1 calc R .
C4 C 0.91543(18) 1.07611(19) 0.05442(4) 0.0477(8) Uani 1 1 d . .
H4 H 0.9651 1.0834 0.0545 0.057 Uiso 1 1 calc R .
C5 C 0.90411(17) 1.13535(18) 0.05845(4) 0.0450(8) Uani 1 1 d . .
H5 H 0.9460 1.1829 0.0617 0.054 Uiso 1 1 calc R .
C6 C 0.83284(16) 1.12671(16) 0.05790(3) 0.0345(7) Uani 1 1 d . .
C7 C 0.81524(16) 1.18843(16) 0.06313(4) 0.0406(8) Uani 1 1 d . .
C8 C 0.75332(16) 1.18100(16) 0.05062(4) 0.0377(7) Uani 1 1 d . .
C9 C 0.74701(19) 1.24183(18) 0.04421(5) 0.0565(9) Uani 1 1 d . .
H9 H 0.7848 1.2918 0.0473 0.068 Uiso 1 1 calc R .
C10 C 0.6866(2) 1.2305(2) 0.03345(6) 0.0685(11) Uani 1 1 d . .
H10 H 0.6847 1.2726 0.0286 0.082 Uiso 1 1 calc R .
C11 C 0.62947(19) 1.15879(19) 0.02976(5) 0.0555(9) Uani 1 1 d . .
H11 H 0.5868 1.1518 0.0230 0.067 Uiso 1 1 calc R .
C12 C 0.63284(16) 1.09559(16) 0.03573(4) 0.0377(7) Uani 1 1 d . .
C13 C 0.69637(16) 1.10893(15) 0.04565(4) 0.0310(7) Uani 1 1 d . .
C14 C 0.7858(2) 1.1733(2) 0.08303(4) 0.0672(11) Uani 1 1 d . .
H14A H 0.7419 1.1224 0.0839 0.101 Uiso 1 1 calc GR .
H14B H 0.7711 1.2104 0.0866 0.101 Uiso 1 1 calc GR .
H14C H 0.8257 1.1776 0.0912 0.101 Uiso 1 1 calc GR .
C15 C 0.88525(19) 1.26761(18) 0.06204(6) 0.0638(10) Uani 1 1 d . .
H15A H 0.9248 1.2701 0.0700 0.096 Uiso 1 1 calc GR .
H15B H 0.8718 1.3052 0.0659 0.096 Uiso 1 1 calc GR .
H15C H 0.9038 1.2780 0.0495 0.096 Uiso 1 1 calc GR .
C16 C 0.56982(15) 1.01950(16) 0.03089(4) 0.0338(7) Uani 1 1 d . .
C17 C 0.58160(16) 0.96743(17) 0.02102(4) 0.0377(7) Uani 1 1 d . .
H17 H 0.6319 0.9799 0.0183 0.045 Uiso 1 1 calc R .
C18 C 0.49648(16) 0.99978(16) 0.03489(4) 0.0339(7) Uani 1 1 d . .
H18 H 0.4870 1.0347 0.0412 0.041 Uiso 1 1 calc R .
C19 C 0.71886(16) 0.91840(15) 0.04461(3) 0.0312(7) Uani 1 1 d . .
C20 C 0.72987(16) 0.87640(15) 0.03114(4) 0.0325(7) Uani 1 1 d . .
H20 H 0.7767 0.8986 0.0249 0.039 Uiso 1 1 calc R .
C21 C 0.67447(17) 0.80326(16) 0.02666(3) 0.0343(7) Uani 1 1 d . .
C22 C 0.60646(16) 0.77178(15) 0.03607(3) 0.0328(7) Uani 1 1 d . .
C23 C 0.59244(16) 0.81286(15) 0.04935(3) 0.0334(7) Uani 1 1 d . .
C24 C 0.64955(16) 0.88512(15) 0.05334(3) 0.0319(7) Uani 1 1 d . .
H24 H 0.6410 0.9131 0.0624 0.038 Uiso 1 1 calc R .
C25 C 0.68944(18) 0.76184(17) 0.01132(4) 0.0409(8) Uani 1 1 d . .
H25 H 0.6431 0.7112 0.0100 0.049 Uiso 1 1 calc R .
C26 C 0.7522(3) 0.7488(3) 0.01559(7) 0.1115(18) Uani 1 1 d . U
H26A H 0.7592 0.7214 0.0055 0.167 Uiso 1 1 calc GR .
H26B H 0.7408 0.7190 0.0268 0.167 Uiso 1 1 calc GR .
H26C H 0.7986 0.7974 0.0173 0.167 Uiso 1 1 calc GR .
C27 C 0.7017(3) 0.8009(3) -0.00633(5) 0.0894(16) Uani 1 1 d . .
H27A H 0.7444 0.8525 -0.0053 0.134 Uiso 1 1 calc GR .
H27B H 0.6562 0.8024 -0.0097 0.134 Uiso 1 1 calc GR .
H27C H 0.7128 0.7737 -0.0157 0.134 Uiso 1 1 calc GR .
C28 C 0.51684(18) 0.77713(17) 0.05915(4) 0.0462(8) Uani 1 1 d . .
H28 H 0.4773 0.7424 0.0504 0.055 Uiso 1 1 calc R .
C29 C 0.5171(3) 0.7295(2) 0.07522(5) 0.0752(12) Uani 1 1 d . .
H29A H 0.5277 0.6906 0.0708 0.113 Uiso 1 1 calc GR .
H29B H 0.4677 0.7055 0.0812 0.113 Uiso 1 1 calc GR .
H29C H 0.5562 0.7620 0.0840 0.113 Uiso 1 1 calc GR .
C30 C 0.49477(19) 0.83413(19) 0.06566(4) 0.0528(9) Uani 1 1 d . .
H30A H 0.5265 0.8625 0.0760 0.079 Uiso 1 1 calc GR .
H30B H 0.4417 0.8075 0.0694 0.079 Uiso 1 1 calc GR .
H30C H 0.5019 0.8691 0.0557 0.079 Uiso 1 1 calc GR .
C31 C 0.55126(17) 0.64023(16) 0.03515(4) 0.0364(7) Uani 1 1 d . .
H31 H 0.5942 0.6468 0.0417 0.044 Uiso 1 1 calc R .
C32 C 0.49410(16) 0.56425(15) 0.02991(4) 0.0342(7) Uani 1 1 d . .
C33 C 0.43019(17) 0.55038(16) 0.01993(3) 0.0352(7) Uani 1 1 d . .
C34 C 0.37587(16) 0.47696(16) 0.01517(4) 0.0357(7) Uani 1 1 d . .
C35 C 0.30903(17) 0.46412(18) 0.00390(4) 0.0498(9) Uani 1 1 d . .
H35A H 0.3248 0.4783 -0.0088 0.075 Uiso 1 1 calc GR .
H35B H 0.2887 0.4950 0.0087 0.075 Uiso 1 1 calc GR .
H35C H 0.2701 0.4107 0.0045 0.075 Uiso 1 1 calc GR .
N1 N 0.54629(14) 0.69864(13) 0.03137(3) 0.0375(6) Uani 1 1 d . .
O1 O 0.70086(10) 1.04637(10) 0.05107(2) 0.0326(5) Uani 1 1 d . .
O2 O 0.41905(12) 0.60800(11) 0.01492(3) 0.0483(6) Uani 1 1 d . .
H2 H 0.3755 0.5904 0.0105 0.072 Uiso 1 1 calc R .
C36 C 0.7022(4) 0.2944(4) 0.08748(9) 0.165(3) Uani 1 1 d . U
H36A H 0.7300 0.2674 0.0847 0.198 Uiso 1 1 calc R .
H36B H 0.6977 0.2969 0.1009 0.198 Uiso 1 1 calc R .
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'
O O 0.0106 0.0060 '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'
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
C2 C1 O1 117.3(2) . .
C6 C1 C2 122.8(3) . .
C6 C1 O1 119.9(2) . .
C1 C2 C3 116.8(3) . .
C1 C2 C19 124.0(3) . .
C3 C2 C19 119.2(3) . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.3(3) . .
C4 C3 H3 119.4 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C4 C5 H5 119.5 . .
C4 C5 C6 120.9(3) . .
C6 C5 H5 119.5 . .
C1 C6 C7 118.1(3) . .
C5 C6 C1 117.9(3) . .
C5 C6 C7 124.0(3) . .
C6 C7 C14 107.5(3) . .
C6 C7 C15 112.2(3) . .
C8 C7 C6 107.3(2) . .
C8 C7 C14 109.3(3) . .
C8 C7 C15 111.6(3) . .
C15 C7 C14 108.9(3) . .
C9 C8 C7 124.2(3) . .
C13 C8 C7 118.7(3) . .
C13 C8 C9 117.0(3) . .
C8 C9 H9 119.5 . .
C10 C9 C8 121.1(3) . .
C10 C9 H9 119.5 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.2(3) . .
C12 C11 H11 119.4 . .
C11 C12 C16 118.4(3) . .
C13 C12 C11 117.1(3) . .
C13 C12 C16 124.5(3) . .
C12 C13 C8 123.2(3) . .
O1 C13 C8 119.7(2) . .
O1 C13 C12 117.1(2) . .
C7 C14 H14A 109.5 . .
C7 C14 H14B 109.5 . .
C7 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 H15A 109.5 . .
C7 C15 H15B 109.5 . .
C7 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C12 122.0(3) . .
C18 C16 C12 120.3(3) . .
C18 C16 C17 117.6(3) . .
C16 C17 H17 118.7 . .
C34 C17 C16 122.6(3) 2_665 .
C34 C17 H17 118.7 2_665 .
C16 C18 H18 119.1 . .
C16 C18 C32 121.7(3) . 2_665
C32 C18 H18 119.1 2_665 .
C20 C19 C2 119.3(3) . .
C24 C19 C2 123.0(2) . .
C24 C19 C20 117.6(2) . .
C19 C20 H20 118.9 . .
C21 C20 C19 122.2(3) . .
C21 C20 H20 118.9 . .
C20 C21 C25 119.3(3) . .
C22 C21 C20 118.0(2) . .
C22 C21 C25 122.7(3) . .
C21 C22 C23 121.5(2) . .
C21 C22 N1 120.4(2) . .
C23 C22 N1 117.9(3) . .
C22 C23 C28 120.2(2) . .
C24 C23 C22 118.0(3) . .
C24 C23 C28 121.8(2) . .
C19 C24 H24 118.7 . .
C23 C24 C19 122.6(3) . .
C23 C24 H24 118.7 . .
C21 C25 H25 107.1 . .
C26 C25 C21 112.3(3) . .
C26 C25 H25 107.1 . .
C26 C25 C27 110.9(4) . .
C27 C25 C21 111.9(3) . .
C27 C25 H25 107.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28 107.6 . .
C23 C28 C29 110.1(3) . .
C23 C28 C30 113.6(2) . .
C29 C28 H28 107.6 . .
C30 C28 H28 107.6 . .
C30 C28 C29 110.0(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 H31 118.5 . .
N1 C31 H31 118.5 . .
N1 C31 C32 123.0(3) . .
C18 C32 C31 119.2(3) 3_565 .
C18 C32 C33 119.0(3) 3_565 .
C33 C32 C31 121.7(3) . .
C34 C33 C32 120.7(3) . .
O2 C33 C32 120.7(3) . .
O2 C33 C34 118.6(3) . .
C17 C34 C33 118.2(3) 3_565 .
C17 C34 C35 122.3(3) 3_565 .
C33 C34 C35 119.4(3) . .
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 . .
C31 N1 C22 119.9(2) . .
C13 O1 C1 116.6(2) . .
C33 O2 H2 109.5 . .
C36 C36 C36 103.7(6) 17_654 16_554
C36 C36 H36A 111.0 17_654 .
C36 C36 H36A 111.0 16_554 .
C36 C36 H36B 111.0 16_554 .
C36 C36 H36B 111.0 17_654 .
H36A C36 H36B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(4) .
C1 C6 1.392(4) .
C1 O1 1.392(3) .
C2 C3 1.393(4) .
C2 C19 1.485(4) .
C3 H3 0.9500 .
C3 C4 1.376(4) .
C4 H4 0.9500 .
C4 C5 1.375(4) .
C5 H5 0.9500 .
C5 C6 1.379(4) .
C6 C7 1.525(4) .
C7 C8 1.510(4) .
C7 C14 1.551(4) .
C7 C15 1.537(4) .
C8 C9 1.396(4) .
C8 C13 1.396(4) .
C9 H9 0.9500 .
C9 C10 1.385(5) .
C10 H10 0.9500 .
C10 C11 1.371(5) .
C11 H11 0.9500 .
C11 C12 1.400(4) .
C12 C13 1.393(4) .
C12 C16 1.485(4) .
C13 O1 1.387(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.406(4) .
C16 C18 1.377(4) .
C17 H17 0.9500 .
C17 C34 1.381(4) 2_665
C18 H18 0.9500 .
C18 C32 1.396(4) 2_665
C19 C20 1.400(4) .
C19 C24 1.386(4) .
C20 H20 0.9500 .
C20 C21 1.392(4) .
C21 C22 1.390(4) .
C21 C25 1.529(4) .
C22 C23 1.407(4) .
C22 N1 1.425(3) .
C23 C24 1.382(4) .
C23 C28 1.521(4) .
C24 H24 0.9500 .
C25 H25 1.0000 .
C25 C26 1.471(5) .
C25 C27 1.476(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28 1.0000 .
C28 C29 1.532(5) .
C28 C30 1.523(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 0.9500 .
C31 C32 1.454(4) .
C31 N1 1.279(3) .
C32 C18 1.396(4) 3_565
C32 C33 1.399(4) .
C33 C34 1.395(4) .
C33 O2 1.359(3) .
C34 C17 1.381(4) 3_565
C34 C35 1.505(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O2 H2 0.8400 .
C36 C36 1.399(14) 17_654
C36 C36 1.509(13) 16_554
C36 H36A 0.9900 .
C36 H36B 0.9900 .
