# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1949887'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
beate.neumann@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Cl N3 P, C F3 O3 S'
_chemical_formula_sum            'C55 H72 Cl F3 N3 O3 P S'
_chemical_formula_weight         978.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H72ClF3N3O3PS
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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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                   11.0592(4)
_cell_length_b                   12.9006(3)
_cell_length_c                   18.7834(5)
_cell_angle_alpha                98.063(2)
_cell_angle_beta                 91.131(2)
_cell_angle_gamma                103.315(3)
_cell_volume                     2578.25(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21348
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2750
_cell_measurement_theta_min      3.4950
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0148
1 8 -3 0.1074
6 2 -1 0.1738
2 -8 3 0.1396
-7 -1 0 0.1824
0 0 -1 0.0148

_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.0065 0.9979 -0.0828 -0.0012 -0.0036
0.9707 7.7982 -2.5539 0.0763 -0.9609 -0.2661
6.2610 2.3035 -0.9767 0.0299 -0.3655 -0.9303
2.1712 -8.3236 2.6066 -0.0775 0.9818 -0.1733
-6.8585 -0.5536 0.4340 -0.0138 0.1610 0.9869
-0.0005 -0.0065 -0.9979 0.0828 0.0012 0.0036

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.693
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  29.00   1.00   12.50    --  -38.50  57.00  30.00   89
  2  ω    -58.00  33.00   1.00   12.50    --  -38.50  38.00 -60.00   91
  3  ω    -50.00  31.00   1.00   12.50    --  -38.50  77.00 150.00   81
  4  ω    -66.00 -18.00   1.00   12.50    --  -38.50 -38.00 -30.00   48
  5  ω     19.00  74.00   1.00   12.50    --   42.70  57.00 150.00   55
  6  ω      3.00  75.00   1.00   12.50    --   42.70 -99.00 -90.00   72
  7  ω     15.00  43.00   1.00   12.50    --   42.70  77.00 120.00   28
  8  ω     65.00 108.00   1.00   12.50    --   42.70  77.00 120.00   43
  9  ω     15.00  52.00   1.00   12.50    --   42.70  77.00   0.00   37
 10  ω     20.00  96.00   1.00   12.50    --   42.70  57.00  30.00   76
 11  ω     10.00  67.00   1.00   12.50    --   42.70 -99.00  90.00   57
 12  ω     17.00  61.00   1.00   12.50    --   42.70  77.00-180.00   44
 13  ω     13.00  60.00   1.00   12.50    --   42.70  77.00 -60.00   47
 14  ω     64.00 114.00   1.00   12.50    --   42.70  77.00-180.00   50
 15  ω     13.00 114.00   1.00   12.50    --   42.70  77.00-120.00  101
 16  ω     29.00  57.00   1.00   12.50    --   42.70  38.00   0.00   28
 17  ω     13.00  80.00   1.00   12.50    --   42.70  77.00  60.00   67
 18  ω     31.00  89.00   1.00   49.50    --  111.00 -94.00   0.00   58
 19  ω     81.00 177.00   1.00   49.50    --  111.00  77.00 -30.00   96
 20  ω     41.00 102.00   1.00   49.50    --  111.00-125.00 -30.00   61
 21  ω     43.00 137.00   1.00   49.50    --  111.00 -61.00 150.00   94
 22  ω     81.00 108.00   1.00   49.50    --  111.00  77.00  90.00   27
 23  ω     81.00 176.00   1.00   49.50    --  111.00  77.00 150.00   95
 24  ω     81.00 164.00   1.00   49.50    --  111.00  77.00-120.00   83
 25  ω     85.00 130.00   1.00   49.50    --  111.00  61.00-120.00   45
 26  ω     85.00 177.00   1.00   49.50    --  111.00  61.00 -60.00   92
 27  ω     83.00 110.00   1.00   49.50    --  111.00  68.00 -51.76   27
 28  ω     85.00 178.00   1.00   49.50    --  111.00  62.00  93.47   93
 29  ω    112.00 146.00   1.00   49.50    --  111.00  77.00  60.00   34
 30  ω     81.00 171.00   1.00   49.50    --  111.00  77.00  30.00   90
 31  ω     85.00 112.00   1.00   49.50    --  111.00  61.00  30.00   27
 32  ω     81.00 107.00   1.00   49.50    --  111.00  77.00  60.00   26
 33  ω     43.00 121.00   1.00   49.50    --  111.00-129.00 143.00   78
 34  ω     85.00 112.00   1.00   49.50    --  111.00  61.00  90.00   27
 35  ω     31.00 106.00   1.00   49.50    --  111.00 -94.00 150.00   75
 36  ω     88.00 152.00   1.00   49.50    --  111.00  48.00-154.30   64
 37  ω     81.00 175.00   1.00   49.50    --  111.00  77.00   0.00   94
 38  ω     82.00 108.00   1.00   49.50    --  111.00  77.00-180.00   26
 39  ω     85.00 112.00   1.00   49.50    --  111.00  61.00 120.00   27
 40  ω     81.00 107.00   1.00   49.50    --  111.00  77.00 -90.00   26
 41  ω     91.00 116.00   1.00   49.50    --  111.00-125.00 -90.00   25
 42  ω     81.00 151.00   1.00   49.50    --  111.00  77.00 120.00   70
 43  ω     85.00 111.00   1.00   49.50    --  111.00  61.00  60.00   26
 44  ω     85.00 111.00   1.00   49.50    --  111.00  61.00 150.00   26
 45  ω     81.00 107.00   1.00   49.50    --  111.00  77.00-150.00   26
 46  ω     85.00 111.00   1.00   49.50    --  111.00  61.00-150.00   26
 47  ω     85.00 112.00   1.00   49.50    --  111.00  61.00   0.00   27
 48  ω     85.00 122.00   1.00   49.50    --  111.00  61.00 -30.00   37
 49  ω     45.00 118.00   1.00   49.50    --  111.00-125.00  90.00   73
 50  ω     85.00 112.00   1.00   49.50    --  111.00  61.00 -90.00   27
 51  ω     85.00 112.00   1.00   49.50    --  111.00  61.00-180.00   27
 52  ω     88.00 118.00   1.00   49.50    --  111.00-125.00   0.00   30
 53  ω     58.00  87.00   1.00   49.50    --  111.00-125.00   0.00   29
 54  ω     82.00 178.00   1.00   49.50    --  111.00  73.00-158.66   96
 55  ω     84.00 157.00   1.00   49.50    --  111.00  66.00 -84.59   73
 56  ω     83.00 107.00   1.00   49.50    --  111.00  68.00 120.11   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018531000
_diffrn_orient_matrix_UB_12      -0.0171295000
_diffrn_orient_matrix_UB_13      -0.0828872000
_diffrn_orient_matrix_UB_21      -0.0136864000
_diffrn_orient_matrix_UB_22      -0.1216643000
_diffrn_orient_matrix_UB_23      -0.0004385000
_diffrn_orient_matrix_UB_31      -0.1426921000
_diffrn_orient_matrix_UB_32      -0.0174640000
_diffrn_orient_matrix_UB_33      -0.0033826000
_diffrn_oxdiff_digest_frames     
;
01b398728a16ea12b9fc2eda7727766f6d0314356fd
;
_diffrn_oxdiff_digest_hkl        
;
0123ca9911f43a4794f9ebcb5eeb0c47a3ff5e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9327
_reflns_number_total             10686
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.14
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10686
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.082
_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)+(0.0604P)²+0.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          
;
Disorder of one i-propylgroup (C13, C14, C15) over two sites (78:22).
Disorder of CF3-group over two sites (79:21)
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C55B) = Uanis(C55)
Uanis(C13) = Uanis(C13B)
3. Rigid body (RIGU) restrains
 F1, F1B, F2, F2B, F3, F3B, O1, O2, O3, C55, C55B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C55B)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C55)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C13B(H13B), C22(H22), C25(H25), C49(H49), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C14B(H14D,H14E,
 H14F), C15(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.86131(4) 0.57571(3) 0.38621(2) 0.02716(10) Uani 1 1 d . . . . .
P1 P 0.76081(4) 0.55263(3) 0.28406(2) 0.02046(9) Uani 1 1 d . . . . .
N1 N 0.63005(13) 0.30592(11) 0.22222(8) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.80657(12) 0.26134(10) 0.20542(7) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.87492(12) 0.77814(10) 0.28621(7) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.75510(14) 0.34921(12) 0.21856(8) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.60541(17) 0.19383(13) 0.21099(10) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.527835 0.146735 0.210972 0.036 Uiso 1 1 calc R . . . .
C3 C 0.71287(16) 0.16662(12) 0.20033(9) 0.0266(3) Uani 1 1 d . . . . .
H3 H 0.724000 0.096791 0.191093 0.032 Uiso 1 1 calc R . . . .
C4 C 0.53007(15) 0.35966(13) 0.23415(9) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.49668(16) 0.38283(14) 0.30539(10) 0.0300(4) Uani 1 1 d . . . . .
C6 C 0.39990(18) 0.43481(15) 0.31571(12) 0.0379(4) Uani 1 1 d . . . . .
H6 H 0.376848 0.454230 0.362126 0.046 Uiso 1 1 calc R . . . .
C7 C 0.33748(19) 0.45791(17) 0.25731(14) 0.0469(5) Uani 1 1 d . . . . .
H7 H 0.274987 0.495018 0.265088 0.056 Uiso 1 1 calc R . . . .
C8 C 0.36700(19) 0.42653(19) 0.18795(14) 0.0468(5) Uani 1 1 d . . . . .
H8 H 0.321306 0.439672 0.149502 0.056 Uiso 1 1 calc R . . . .
C9 C 0.46441(17) 0.37528(17) 0.17430(11) 0.0374(4) Uani 1 1 d . . . . .
C10 C 0.55781(19) 0.34617(16) 0.36690(10) 0.0366(4) Uani 1 1 d . . . . .
H10 H 0.642128 0.342167 0.353811 0.044 Uiso 1 1 calc R . . . .
C11 C 0.4861(3) 0.23200(18) 0.37798(13) 0.0514(6) Uani 1 1 d . . . . .
H11A H 0.402058 0.233265 0.389233 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.526115 0.209450 0.416903 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.485497 0.182500 0.334686 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.5684(2) 0.42215(19) 0.43781(11) 0.0490(5) Uani 1 1 d . . . . .
H12A H 0.605501 0.494404 0.430155 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.619445 0.400876 0.472370 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.487071 0.419010 0.455576 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.4903(2) 0.3248(2) 0.09772(14) 0.0324(6) Uani 0.783(5) 1 d . . P A 1
H13 H 0.572199 0.307962 0.099919 0.039 Uiso 0.783(5) 1 calc R . P A 1
C13B C 0.4775(9) 0.3702(9) 0.0970(6) 0.0324(6) Uani 0.217(5) 1 d . . P A 2
H13B H 0.458397 0.435124 0.082675 0.039 Uiso 0.217(5) 1 calc R . P A 2
C14 C 0.3933(3) 0.2203(3) 0.0723(2) 0.0465(8) Uani 0.783(5) 1 d . . P A 1
H14A H 0.393578 0.170870 0.106055 0.070 Uiso 0.783(5) 1 calc GR . P A 1
H14B H 0.412808 0.188934 0.025847 0.070 Uiso 0.783(5) 1 calc GR . P A 1
H14C H 0.312454 0.235349 0.069173 0.070 Uiso 0.783(5) 1 calc GR . P A 1
C14B C 0.3738(13) 0.2746(14) 0.0652(7) 0.056(3) Uani 0.217(5) 1 d . . P A 2
H14D H 0.380030 0.212690 0.086817 0.084 Uiso 0.217(5) 1 calc GR . P A 2
H14E H 0.381125 0.259620 0.014172 0.084 Uiso 0.217(5) 1 calc GR . P A 2
H14F H 0.294708 0.290955 0.074611 0.084 Uiso 0.217(5) 1 calc GR . P A 2
C15 C 0.4928(3) 0.4041(2) 0.04419(14) 0.0451(7) Uani 0.783(5) 1 d . . P A 1
H15A H 0.413197 0.421426 0.041216 0.068 Uiso 0.783(5) 1 calc GR . P A 1
H15B H 0.511160 0.372006 -0.002384 0.068 Uiso 0.783(5) 1 calc GR . P A 1
H15C H 0.555765 0.468587 0.060115 0.068 Uiso 0.783(5) 1 calc GR . P A 1
C15B C 0.6011(9) 0.3625(8) 0.0702(5) 0.038(2) Uani 0.217(5) 1 d . . P A 2
H15D H 0.663895 0.422170 0.094190 0.057 Uiso 0.217(5) 1 calc GR . P A 2
H15E H 0.600425 0.364022 0.019281 0.057 Uiso 0.217(5) 1 calc GR . P A 2
H15F H 0.618927 0.296272 0.079964 0.057 Uiso 0.217(5) 1 calc GR . P A 2
C16 C 0.93408(15) 0.24969(11) 0.20882(9) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.97444(16) 0.19394(12) 0.14759(9) 0.0251(3) Uani 1 1 d . . . . .
C18 C 1.08715(17) 0.16337(13) 0.15556(10) 0.0301(4) Uani 1 1 d . . . . .
H18 H 1.116268 0.125913 0.116192 0.036 Uiso 1 1 calc R . . . .
C19 C 1.15570(17) 0.18738(14) 0.22013(11) 0.0337(4) Uani 1 1 d . . . . .
H19 H 1.229964 0.165908 0.224084 0.040 Uiso 1 1 calc R . . . .
C20 C 1.11400(17) 0.24369(14) 0.27940(10) 0.0312(4) Uani 1 1 d . . . . .
H20 H 1.161601 0.260552 0.322637 0.037 Uiso 1 1 calc R . . . .
C21 C 1.00227(16) 0.27538(12) 0.27532(9) 0.0251(3) Uani 1 1 d . . . . .
C22 C 0.90282(17) 0.16398(13) 0.07491(9) 0.0279(3) Uani 1 1 d . . . . .
H22 H 0.833661 0.199882 0.076806 0.033 Uiso 1 1 calc R . . . .
C23 C 0.84841(19) 0.04157(14) 0.05657(10) 0.0343(4) Uani 1 1 d . . . . .
H23A H 0.914443 0.004646 0.057097 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.806820 0.025489 0.009602 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.790081 0.018347 0.091590 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.9859(2) 0.20249(15) 0.01474(10) 0.0379(4) Uani 1 1 d . . . . .
H24A H 1.023393 0.277992 0.027155 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.936356 0.190413 -0.029523 0.057 Uiso 1 1 calc GR . . . .
H24C H 1.049765 0.163154 0.008949 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.95264(18) 0.32868(14) 0.34199(9) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.909921 0.381215 0.326806 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8554(2) 0.24452(17) 0.37419(10) 0.0371(4) Uani 1 1 d . . . . .
H26A H 0.787875 0.212729 0.339231 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.824435 0.278890 0.416274 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.893436 0.189472 0.387121 0.056 Uiso 1 1 calc GR . . . .
C27 C 1.0547(2) 0.38976(16) 0.39921(10) 0.0406(5) Uani 1 1 d . . . . .
H27A H 1.092703 0.339375 0.418836 0.061 Uiso 1 1 calc GR . . . .
H27B H 1.018735 0.428973 0.437016 0.061 Uiso 1 1 calc GR . . . .
H27C H 1.116571 0.439129 0.377581 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.81989(15) 0.46062(12) 0.22544(8) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.94152(14) 0.49053(11) 0.19284(8) 0.0201(3) Uani 1 1 d . . . . .
C30 C 0.95926(16) 0.44735(12) 0.12198(9) 0.0241(3) Uani 1 1 d . . . . .
H30 H 0.898488 0.390643 0.097531 0.029 Uiso 1 1 calc R . . . .
C31 C 1.06646(17) 0.48833(13) 0.08798(10) 0.0299(4) Uani 1 1 d . . . . .
H31 H 1.076601 0.458856 0.041010 0.036 Uiso 1 1 calc R . . . .
C32 C 1.15854(17) 0.57275(14) 0.12333(11) 0.0336(4) Uani 1 1 d . . . . .
H32 H 1.228784 0.601596 0.099744 0.040 Uiso 1 1 calc R . . . .
C33 C 1.14474(16) 0.61369(13) 0.19424(10) 0.0308(4) Uani 1 1 d . . . . .
H33 H 1.206933 0.669039 0.218827 0.037 Uiso 1 1 calc R . . . .
C34 C 1.03837(15) 0.57218(12) 0.22848(9) 0.0243(3) Uani 1 1 d . . . . .
H34 H 1.031152 0.599273 0.276362 0.029 Uiso 1 1 calc R . . . .
C35 C 0.81893(14) 0.68335(12) 0.25080(8) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.76679(16) 0.69578(12) 0.17626(8) 0.0235(3) Uani 1 1 d . . . . .
C37 C 0.79923(17) 0.81914(13) 0.17806(8) 0.0262(3) Uani 1 1 d . . . . .
H37A H 0.827649 0.837252 0.131843 0.031 Uiso 1 1 calc R . . . .
H37B H 0.726582 0.847561 0.188626 0.031 Uiso 1 1 calc R . . . .
C38 C 0.90181(16) 0.86649(12) 0.23675(8) 0.0230(3) Uani 1 1 d . . . . .
C39 C 0.81750(19) 0.63794(14) 0.11086(9) 0.0302(4) Uani 1 1 d . . . . .
H39A H 0.906756 0.659329 0.113834 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.786231 0.656739 0.067601 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.791330 0.561474 0.110139 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.62432(17) 0.65360(14) 0.17352(9) 0.0301(4) Uani 1 1 d . . . . .
H40A H 0.604274 0.577248 0.174025 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.588598 0.668655 0.130240 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.591339 0.688631 0.214590 0.045 Uiso 1 1 calc GR . . . .
C41 C 1.03099(17) 0.87349(13) 0.20743(9) 0.0283(3) Uani 1 1 d . . . . .
H41A H 1.093330 0.906344 0.245269 0.042 Uiso 1 1 calc GR . . . .
H41B H 1.040645 0.916134 0.169034 0.042 Uiso 1 1 calc GR . . . .
H41C H 1.040101 0.802381 0.189591 0.042 Uiso 1 1 calc GR . . . .
C42 C 0.89321(17) 0.97531(12) 0.27655(9) 0.0271(3) Uani 1 1 d . . . . .
H42A H 0.809924 0.971371 0.291427 0.041 Uiso 1 1 calc GR . . . .
H42B H 0.914174 1.028810 0.245231 0.041 Uiso 1 1 calc GR . . . .
H42C H 0.950089 0.994517 0.318126 0.041 Uiso 1 1 calc GR . . . .
C43 C 0.89335(15) 0.80839(11) 0.36466(8) 0.0205(3) Uani 1 1 d . . . . .
C44 C 0.78771(15) 0.82519(12) 0.40126(8) 0.0231(3) Uani 1 1 d . . . . .
C45 C 0.80155(17) 0.85055(13) 0.47619(9) 0.0266(3) Uani 1 1 d . . . . .
H45 H 0.732740 0.858705 0.502140 0.032 Uiso 1 1 calc R . . . .
C46 C 0.91477(18) 0.86377(14) 0.51258(9) 0.0289(3) Uani 1 1 d . . . . .
H46 H 0.921636 0.879899 0.562545 0.035 Uiso 1 1 calc R . . . .
C47 C 1.01815(17) 0.85298(13) 0.47463(9) 0.0273(3) Uani 1 1 d . . . . .
H47 H 1.094848 0.865157 0.499503 0.033 Uiso 1 1 calc R . . . .
C48 C 1.01026(15) 0.82431(12) 0.39998(8) 0.0229(3) Uani 1 1 d . . . . .
C49 C 0.66116(16) 0.81977(13) 0.36549(9) 0.0264(3) Uani 1 1 d . . . . .
H49 H 0.670218 0.814786 0.313410 0.032 Uiso 1 1 calc R . . . .
C50 C 0.56356(17) 0.72067(15) 0.37942(10) 0.0347(4) Uani 1 1 d . . . . .
H50A H 0.591682 0.656823 0.362881 0.052 Uiso 1 1 calc GR . . . .
H50B H 0.486471 0.718040 0.354035 0.052 Uiso 1 1 calc GR . . . .
H50C H 0.551261 0.724907 0.430103 0.052 Uiso 1 1 calc GR . . . .
C51 C 0.61462(18) 0.92202(15) 0.39089(10) 0.0345(4) Uani 1 1 d . . . . .
H51A H 0.594029 0.923377 0.440372 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.542087 0.921692 0.361850 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.678779 0.984630 0.386263 0.052 Uiso 1 1 calc GR . . . .
C52 C 1.12914(15) 0.81244(13) 0.36385(9) 0.0260(3) Uani 1 1 d . . . . .
H52 H 1.108603 0.787074 0.312421 0.031 Uiso 1 1 calc R . . . .
C53 C 1.18895(18) 0.73106(16) 0.39473(10) 0.0353(4) Uani 1 1 d . . . . .
H53A H 1.218868 0.758837 0.443601 0.053 Uiso 1 1 calc GR . . . .
H53B H 1.257189 0.719158 0.366454 0.053 Uiso 1 1 calc GR . . . .
H53C H 1.128228 0.664240 0.393473 0.053 Uiso 1 1 calc GR . . . .
C54 C 1.22320(18) 0.92202(16) 0.37188(10) 0.0360(4) Uani 1 1 d . . . . .
H54A H 1.184752 0.973933 0.354579 0.054 Uiso 1 1 calc GR . . . .
H54B H 1.293958 0.915267 0.344376 0.054 Uiso 1 1 calc GR . . . .
H54C H 1.249668 0.945348 0.421701 0.054 Uiso 1 1 calc GR . . . .
S1 S 0.43407(4) 0.91198(3) 0.20197(2) 0.03101(11) Uani 1 1 d . . . . .
F1 F 0.2593(4) 0.8403(3) 0.09856(17) 0.0593(8) Uani 0.789(13) 1 d . U P B 1
F1B F 0.313(2) 0.8444(13) 0.0778(14) 0.100(6) Uani 0.211(13) 1 d . U P B 2
F2 F 0.4244(5) 0.7827(2) 0.08004(17) 0.0602(9) Uani 0.789(13) 1 d . U P B 1
F2B F 0.497(3) 0.8149(15) 0.0826(6) 0.078(5) Uani 0.211(13) 1 d . U P B 2
F3 F 0.4253(5) 0.9462(4) 0.0687(3) 0.0663(10) Uani 0.789(13) 1 d . U P B 1
F3B F 0.473(2) 0.9732(15) 0.0731(11) 0.074(5) Uani 0.211(13) 1 d . U P B 2
O1 O 0.38493(14) 0.81605(11) 0.23302(8) 0.0420(3) Uani 1 1 d . U . . .
O2 O 0.56716(13) 0.94320(11) 0.20399(10) 0.0496(4) Uani 1 1 d . U . . .
O3 O 0.37434(13) 0.99921(11) 0.22047(9) 0.0422(3) Uani 1 1 d . U . . .
C55 C 0.3827(6) 0.8685(3) 0.1086(2) 0.0405(9) Uani 0.789(13) 1 d . U P B 1
C55B C 0.4261(18) 0.8839(14) 0.1019(10) 0.0405(9) Uani 0.211(13) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 P1 2.1467(5) . ?
P1 C28 1.7514(15) . ?
P1 C35 1.8599(16) . ?
N1 C1 1.374(2) . ?
N1 C2 1.393(2) . ?
N1 C4 1.440(2) . ?
N2 C1 1.3762(19) . ?
N2 C3 1.399(2) . ?
N2 C16 1.453(2) . ?
N3 C35 1.314(2) . ?
N3 C38 1.5499(19) . ?
N3 C43 1.4681(18) . ?
C1 C28 1.437(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.326(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(2) . ?
C4 C9 1.389(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.512(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(3) . ?
C9 C13 1.554(3) . ?
C9 C13B 1.456(11) . ?
C10 H10 0.9800 . ?
C10 C11 1.548(3) . ?
C10 C12 1.524(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.526(4) . ?
C13 C15 1.528(4) . ?
C13B H13B 0.9800 . ?
C13B C14B 1.519(16) . ?
C13B C15B 1.486(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16 C17 1.405(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.519(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(2) . ?
C21 C25 1.517(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.541(2) . ?
C22 C24 1.535(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.540(3) . ?
C25 C27 1.535(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.481(2) . ?
C29 C30 1.405(2) . ?
C29 C34 1.400(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.547(2) . ?
C36 C37 1.544(2) . ?
C36 C39 1.531(2) . ?
C36 C40 1.541(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.522(2) . ?
C38 C41 1.529(2) . ?
C38 C42 1.519(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.411(2) . ?
C43 C48 1.400(2) . ?
C44 C45 1.397(2) . ?
C44 C49 1.523(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(2) . ?
C48 C52 1.520(2) . ?
C49 H49 0.9800 . ?
C49 C50 1.529(3) . ?
C49 C51 1.542(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.534(2) . ?
C52 C54 1.536(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
S1 O1 1.4395(14) . ?
S1 O2 1.4320(15) . ?
S1 O3 1.4371(14) . ?
S1 C55 1.803(4) . ?
S1 C55B 1.860(18) . ?
F1 C55 1.331(5) . ?
F1B C55B 1.282(19) . ?
F2 C55 1.343(4) . ?
F2B C55B 1.337(19) . ?
F3 C55 1.341(5) . ?
F3B C55B 1.341(18) . ?

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
C28 P1 Cl1 107.27(5) . . ?
C28 P1 C35 104.10(7) . . ?
C35 P1 Cl1 102.97(5) . . ?
C1 N1 C2 110.38(13) . . ?
C1 N1 C4 129.35(13) . . ?
C2 N1 C4 120.26(14) . . ?
C1 N2 C3 109.64(13) . . ?
C1 N2 C16 132.70(13) . . ?
C3 N2 C16 116.59(12) . . ?
C35 N3 C38 112.33(12) . . ?
C35 N3 C43 126.97(13) . . ?
C43 N3 C38 119.88(11) . . ?
N1 C1 N2 104.54(13) . . ?
N1 C1 C28 128.74(14) . . ?
N2 C1 C28 126.71(14) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.41(15) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.02(14) . . ?
C2 C3 H3 126.0 . . ?
C5 C4 N1 117.74(16) . . ?
C9 C4 N1 118.02(15) . . ?
C9 C4 C5 123.88(16) . . ?
C4 C5 C10 121.16(16) . . ?
C6 C5 C4 116.80(18) . . ?
C6 C5 C10 121.92(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.54(19) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.77(18) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 116.44(19) . . ?
C4 C9 C13 119.99(19) . . ?
C4 C9 C13B 138.3(5) . . ?
C8 C9 C13 123.2(2) . . ?
C8 C9 C13B 104.3(5) . . ?
C5 C10 H10 107.9 . . ?
C5 C10 C11 110.28(18) . . ?
C5 C10 C12 113.64(17) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 109.14(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.3 . . ?
C14 C13 C9 110.8(2) . . ?
C14 C13 H13 108.3 . . ?
C14 C13 C15 110.4(2) . . ?
C15 C13 C9 110.9(2) . . ?
C15 C13 H13 108.3 . . ?
C9 C13B H13B 107.8 . . ?
C9 C13B C14B 103.5(8) . . ?
C9 C13B C15B 116.7(8) . . ?
C14B C13B H13B 107.8 . . ?
C15B C13B H13B 107.8 . . ?
C15B C13B C14B 112.8(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17 C16 N2 116.98(14) . . ?
C21 C16 N2 119.34(14) . . ?
C21 C16 C17 122.57(15) . . ?
C16 C17 C22 124.10(15) . . ?
C18 C17 C16 116.94(16) . . ?
C18 C17 C22 118.96(15) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.67(16) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.97(17) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.24(17) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 121.63(15) . . ?
C20 C21 C16 117.60(15) . . ?
C20 C21 C25 120.63(16) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 111.88(14) . . ?
C17 C22 C24 111.03(15) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.21(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 110.00(14) . . ?
C21 C25 C27 113.56(16) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.70(15) . . ?
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 . . ?
C1 C28 P1 117.01(11) . . ?
C1 C28 C29 119.62(13) . . ?
C29 C28 P1 122.66(11) . . ?
C30 C29 C28 121.31(14) . . ?
C34 C29 C28 120.92(14) . . ?
C34 C29 C30 117.35(14) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.80(16) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.69(16) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.29(16) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.06(17) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.68(16) . . ?
C33 C34 H34 119.2 . . ?
N3 C35 P1 130.02(12) . . ?
N3 C35 C36 110.22(13) . . ?
C36 C35 P1 117.55(11) . . ?
C37 C36 C35 102.60(12) . . ?
C39 C36 C35 116.05(13) . . ?
C39 C36 C37 112.01(14) . . ?
C39 C36 C40 108.58(14) . . ?
C40 C36 C35 107.82(13) . . ?
C40 C36 C37 109.51(13) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.14(12) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C37 C38 N3 100.07(12) . . ?
C37 C38 C41 111.65(13) . . ?
C41 C38 N3 109.41(12) . . ?
C42 C38 N3 111.51(12) . . ?
C42 C38 C37 113.56(14) . . ?
C42 C38 C41 110.24(14) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C44 C43 N3 115.85(14) . . ?
C48 C43 N3 121.59(14) . . ?
C48 C43 C44 122.50(14) . . ?
C43 C44 C49 125.23(14) . . ?
C45 C44 C43 117.05(15) . . ?
C45 C44 C49 117.71(14) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.55(16) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.84(15) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.65(16) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C52 125.48(14) . . ?
C47 C48 C43 117.22(15) . . ?
C47 C48 C52 117.30(15) . . ?
C44 C49 H49 108.0 . . ?
C44 C49 C50 111.93(14) . . ?
C44 C49 C51 111.47(14) . . ?
C50 C49 H49 108.0 . . ?
C50 C49 C51 109.32(14) . . ?
C51 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.3 . . ?
C48 C52 C53 112.29(15) . . ?
C48 C52 C54 110.17(13) . . ?
C53 C52 H52 108.3 . . ?
C53 C52 C54 109.31(15) . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 S1 C55 101.61(16) . . ?
O1 S1 C55B 111.6(6) . . ?
O2 S1 O1 114.33(9) . . ?
O2 S1 O3 114.74(9) . . ?
O2 S1 C55 106.5(2) . . ?
O2 S1 C55B 91.1(6) . . ?
O3 S1 O1 115.75(9) . . ?
O3 S1 C55 101.53(15) . . ?
O3 S1 C55B 106.2(6) . . ?
F1 C55 S1 112.9(3) . . ?
F1 C55 F2 106.4(3) . . ?
F1 C55 F3 107.7(4) . . ?
F2 C55 S1 112.1(3) . . ?
F3 C55 S1 111.2(3) . . ?
F3 C55 F2 106.3(4) . . ?
F1B C55B S1 110.3(12) . . ?
F1B C55B F2B 111.0(16) . . ?
F1B C55B F3B 109.3(16) . . ?
F2B C55B S1 107.7(12) . . ?
F2B C55B F3B 106.9(16) . . ?
F3B C55B S1 111.5(14) . . ?

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
Cl1 P1 C28 C1 94.74(12) . . . . ?
Cl1 P1 C28 C29 -75.55(13) . . . . ?
Cl1 P1 C35 N3 -19.48(15) . . . . ?
Cl1 P1 C35 C36 179.23(10) . . . . ?
P1 C28 C29 C30 -143.17(13) . . . . ?
P1 C28 C29 C34 29.3(2) . . . . ?
P1 C35 C36 C37 162.06(11) . . . . ?
P1 C35 C36 C39 -75.48(17) . . . . ?
P1 C35 C36 C40 46.50(15) . . . . ?
N1 C1 C28 P1 33.1(2) . . . . ?
N1 C1 C28 C29 -156.25(15) . . . . ?
N1 C2 C3 N2 0.6(2) . . . . ?
N1 C4 C5 C6 179.98(15) . . . . ?
N1 C4 C5 C10 -3.9(2) . . . . ?
N1 C4 C9 C8 179.23(17) . . . . ?
N1 C4 C9 C13 6.4(3) . . . . ?
N1 C4 C9 C13B -14.1(7) . . . . ?
N2 C1 C28 P1 -148.02(13) . . . . ?
N2 C1 C28 C29 22.6(2) . . . . ?
N2 C16 C17 C18 -167.30(14) . . . . ?
N2 C16 C17 C22 11.7(2) . . . . ?
N2 C16 C21 C20 167.67(14) . . . . ?
N2 C16 C21 C25 -8.1(2) . . . . ?
N3 C35 C36 C37 -2.77(17) . . . . ?
N3 C35 C36 C39 119.69(16) . . . . ?
N3 C35 C36 C40 -118.32(14) . . . . ?
N3 C43 C44 C45 177.93(13) . . . . ?
N3 C43 C44 C49 -3.2(2) . . . . ?
N3 C43 C48 C47 179.94(13) . . . . ?
N3 C43 C48 C52 -0.4(2) . . . . ?
C1 N1 C2 C3 -0.1(2) . . . . ?
C1 N1 C4 C5 -92.3(2) . . . . ?
C1 N1 C4 C9 94.3(2) . . . . ?
C1 N2 C3 C2 -0.87(19) . . . . ?
C1 N2 C16 C17 -127.77(17) . . . . ?
C1 N2 C16 C21 64.0(2) . . . . ?
C1 C28 C29 C30 46.8(2) . . . . ?
C1 C28 C29 C34 -140.78(15) . . . . ?
C2 N1 C1 N2 -0.45(18) . . . . ?
C2 N1 C1 C28 178.58(15) . . . . ?
C2 N1 C4 C5 89.0(2) . . . . ?
C2 N1 C4 C9 -84.5(2) . . . . ?
C3 N2 C1 N1 0.79(17) . . . . ?
C3 N2 C1 C28 -178.26(15) . . . . ?
C3 N2 C16 C17 65.48(18) . . . . ?
C3 N2 C16 C21 -102.78(17) . . . . ?
C4 N1 C1 N2 -179.31(15) . . . . ?
C4 N1 C1 C28 -0.3(3) . . . . ?
C4 N1 C2 C3 178.91(15) . . . . ?
C4 C5 C6 C7 2.5(3) . . . . ?
C4 C5 C10 C11 -88.7(2) . . . . ?
C4 C5 C10 C12 148.37(17) . . . . ?
C4 C9 C13 C14 98.8(3) . . . . ?
C4 C9 C13 C15 -138.4(2) . . . . ?
C4 C9 C13B C14B 112.4(9) . . . . ?
C4 C9 C13B C15B -12.1(13) . . . . ?
C5 C4 C9 C8 6.2(3) . . . . ?
C5 C4 C9 C13 -166.62(19) . . . . ?
C5 C4 C9 C13B 172.8(7) . . . . ?
C5 C6 C7 C8 2.3(3) . . . . ?
C6 C5 C10 C11 87.2(2) . . . . ?
C6 C5 C10 C12 -35.7(3) . . . . ?
C6 C7 C8 C9 -3.1(3) . . . . ?
C7 C8 C9 C4 -1.0(3) . . . . ?
C7 C8 C9 C13 171.6(2) . . . . ?
C7 C8 C9 C13B -171.8(5) . . . . ?
C8 C9 C13 C14 -73.5(3) . . . . ?
C8 C9 C13 C15 49.3(3) . . . . ?
C8 C9 C13B C14B -79.9(9) . . . . ?
C8 C9 C13B C15B 155.6(8) . . . . ?
C9 C4 C5 C6 -7.0(3) . . . . ?
C9 C4 C5 C10 169.12(18) . . . . ?
C10 C5 C6 C7 -173.57(18) . . . . ?
C16 N2 C1 N1 -166.63(15) . . . . ?
C16 N2 C1 C28 14.3(3) . . . . ?
C16 N2 C3 C2 168.82(14) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C16 C17 C22 C23 -110.14(18) . . . . ?
C16 C17 C22 C24 127.56(16) . . . . ?
C16 C21 C25 C26 78.23(19) . . . . ?
C16 C21 C25 C27 -157.08(15) . . . . ?
C17 C16 C21 C20 0.1(2) . . . . ?
C17 C16 C21 C25 -175.67(15) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C17 C22 C23 68.8(2) . . . . ?
C18 C17 C22 C24 -53.48(19) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C16 -0.9(2) . . . . ?
C19 C20 C21 C25 174.93(16) . . . . ?
C20 C21 C25 C26 -97.40(19) . . . . ?
C20 C21 C25 C27 27.3(2) . . . . ?
C21 C16 C17 C18 0.6(2) . . . . ?
C21 C16 C17 C22 179.53(14) . . . . ?
C22 C17 C18 C19 -179.48(15) . . . . ?
C28 P1 C35 N3 -131.32(14) . . . . ?
C28 P1 C35 C36 67.39(12) . . . . ?
C28 C29 C30 C31 169.63(15) . . . . ?
C28 C29 C34 C33 -168.99(15) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C29 C34 C33 3.7(2) . . . . ?
C30 C31 C32 C33 2.3(3) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C32 C33 C34 C29 -1.4(3) . . . . ?
C34 C29 C30 C31 -3.1(2) . . . . ?
C35 P1 C28 C1 -156.57(12) . . . . ?
C35 P1 C28 C29 33.14(14) . . . . ?
C35 N3 C38 C37 26.27(16) . . . . ?
C35 N3 C38 C41 -91.11(16) . . . . ?
C35 N3 C38 C42 146.68(14) . . . . ?
C35 N3 C43 C44 -76.10(19) . . . . ?
C35 N3 C43 C48 106.80(18) . . . . ?
C35 C36 C37 C38 19.29(16) . . . . ?
C36 C37 C38 N3 -26.37(15) . . . . ?
C36 C37 C38 C41 89.33(15) . . . . ?
C36 C37 C38 C42 -145.29(14) . . . . ?
C38 N3 C35 P1 -177.38(11) . . . . ?
C38 N3 C35 C36 -15.02(17) . . . . ?
C38 N3 C43 C44 92.67(17) . . . . ?
C38 N3 C43 C48 -84.43(18) . . . . ?
C39 C36 C37 C38 -105.86(15) . . . . ?
C40 C36 C37 C38 133.61(14) . . . . ?
C43 N3 C35 P1 -7.9(2) . . . . ?
C43 N3 C35 C36 154.45(14) . . . . ?
C43 N3 C38 C37 -144.05(13) . . . . ?
C43 N3 C38 C41 98.58(15) . . . . ?
C43 N3 C38 C42 -23.6(2) . . . . ?
C43 C44 C45 C46 3.1(2) . . . . ?
C43 C44 C49 C50 109.47(18) . . . . ?
C43 C44 C49 C51 -127.74(16) . . . . ?
C43 C48 C52 C53 -123.41(17) . . . . ?
C43 C48 C52 C54 114.49(18) . . . . ?
C44 C43 C48 C47 3.0(2) . . . . ?
C44 C43 C48 C52 -177.28(15) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C44 C49 C50 -71.67(18) . . . . ?
C45 C44 C49 C51 51.1(2) . . . . ?
C45 C46 C47 C48 -2.8(3) . . . . ?
C46 C47 C48 C43 1.0(2) . . . . ?
C46 C47 C48 C52 -178.76(15) . . . . ?
C47 C48 C52 C53 56.3(2) . . . . ?
C47 C48 C52 C54 -65.83(19) . . . . ?
C48 C43 C44 C45 -5.0(2) . . . . ?
C48 C43 C44 C49 173.88(15) . . . . ?
C49 C44 C45 C46 -175.89(15) . . . . ?
O1 S1 C55 F1 62.1(3) . . . . ?
O1 S1 C55 F2 -58.0(3) . . . . ?
O1 S1 C55 F3 -176.7(3) . . . . ?
O1 S1 C55B F1B 58.8(15) . . . . ?
O1 S1 C55B F2B -62.5(12) . . . . ?
O1 S1 C55B F3B -179.4(12) . . . . ?
O2 S1 C55 F1 -177.9(2) . . . . ?
O2 S1 C55 F2 62.0(3) . . . . ?
O2 S1 C55 F3 -56.8(4) . . . . ?
O2 S1 C55B F1B 175.7(14) . . . . ?
O2 S1 C55B F2B 54.3(12) . . . . ?
O2 S1 C55B F3B -62.6(13) . . . . ?
O3 S1 C55 F1 -57.5(3) . . . . ?
O3 S1 C55 F2 -177.6(2) . . . . ?
O3 S1 C55 F3 63.6(4) . . . . ?
O3 S1 C55B F1B -68.1(15) . . . . ?
O3 S1 C55B F2B 170.6(11) . . . . ?
O3 S1 C55B F3B 53.6(14) . . . . ?

_olex2_date_sample_data_collection 2019-06-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.878
_oxdiff_exptl_absorpt_empirical_full_min 0.376
####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1951632'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;





_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl7 Ga2, Cl4 Ga, 2(C H2 Cl2), C57 H76 N3 P'
_chemical_formula_sum            'C59 H80 Cl15 Ga3 N3 P'
_chemical_formula_weight         1603.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C236 H320 Cl60 Ga12 N12 P4 '
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'
Ga Ga -1.2846 0.7763 '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                   19.16275(15)
_cell_length_b                   13.46701(10)
_cell_length_c                   28.2924(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5840(7)
_cell_angle_gamma                90
_cell_volume                     7277.92(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    76826
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2540
_cell_measurement_theta_min      3.0950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.866
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 3 7 0.1027
11 -3 -7 0.1027
10 0 -12 0.0937
0 -8 7 0.1903
0 8 -7 0.1903
-12 0 -4 0.1033
12 0 4 0.1033
1 -6 13 0.1754
7 6 -10 0.1613
-3 6 -13 0.1769
-7 2 15 0.1034
7 -2 -15 0.1034
6 2 -17 0.0983
-3 -5 14 0.1776
-7 6 11 0.1164
-1 2 -18 0.1083
5 5 13 0.1278
2 -1 18 0.1611
-4 -4 -15 0.1566
2 -3 -17 0.1212
-1 8 8 0.1363
-3 -1 18 0.1383
-2 6 14 0.1166

_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.205
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.0186 2.8425 7.3667 -0.4252 -0.8921 -0.1526
11.0186 -2.8425 -7.3667 0.4252 0.8921 0.1526
10.2751 0.2361 -11.5253 0.3595 0.7537 0.5501
0.0146 -8.0837 6.9631 -0.0728 0.3891 -0.9183
-0.0146 8.0837 -6.9631 0.0728 -0.3891 0.9183
-11.8134 -0.1726 -4.3328 -0.9235 -0.3830 0.0225
11.8134 0.1726 4.3328 0.9235 0.3830 -0.0225
1.1277 -5.9270 13.2145 0.2583 0.1078 -0.9600
7.0412 5.8217 -9.7344 0.3868 0.1597 0.9082
-2.7406 5.5957 -13.1432 -0.3755 -0.1564 0.9135
-6.8275 2.3957 15.2618 0.0707 -0.8971 -0.4362
6.8275 -2.3957 -15.2618 -0.0707 0.8971 0.4362
5.6855 1.6656 -16.5750 -0.0463 0.5910 0.8053
-3.2263 -5.3495 14.0574 0.0111 -0.1476 -0.9890
-6.5270 5.5518 11.1456 0.0788 -0.9966 -0.0230
-1.2042 1.5117 -17.7956 -0.5486 0.3350 0.7661
4.6074 5.1709 12.5660 0.8528 -0.5221 0.0092
1.7128 -0.6816 17.8680 0.6132 -0.3747 -0.6954
-4.1362 -3.9820 -14.6264 -0.8407 0.5145 0.1689
2.4397 -3.2216 -16.9196 -0.4413 0.8111 0.3839
-0.8757 7.7807 8.3470 0.4519 -0.8322 0.3212
-2.8290 -0.6988 18.0972 0.3152 -0.5783 -0.7525
-1.8018 5.7901 13.6664 0.4770 -0.8776 -0.0472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            160048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.755
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    2.50    --  -38.50  57.00-120.00   94
  2  ω    -59.00  33.00   1.00    2.50    --  -38.50  38.00  60.00   92
  3  ω     12.00  42.00   1.00    2.50    --   42.70  80.00  31.89   30
  4  ω     27.00  97.00   1.00    2.50    --   42.70-125.00  90.00   70
  5  ω     22.00 114.00   1.00    2.50    --   42.70  38.00 -90.00   92
  6  ω    -28.00  63.00   1.00    2.50    --   42.70 -38.00  60.00   91
  7  ω     22.00 114.00   1.00    2.50    --   42.70  38.00 120.00   92
  8  ω      6.00  81.00   1.00    2.50    --   42.70 -99.00 -60.00   75
  9  ω     11.00  42.00   1.00    2.50    --   42.70  81.00-144.67   31
 10  ω     12.00  42.00   1.00    2.50    --   42.70  78.00  69.28   30
 11  ω     16.00 111.00   1.00    2.50    --   42.70  63.00 147.36   95
 12  ω     12.00  42.00   1.00    2.50    --   42.70  80.00 -73.76   30
 13  ω     13.00  42.00   1.00    2.50    --   42.70  77.00-102.84   29
 14  ω     11.00  42.00   1.00    2.50    --   42.70  82.00 104.52   31
 15  ω     22.00 114.00   1.00    2.50    --   42.70  38.00 -30.00   92
 16  ω     18.00 111.00   1.00    2.50    --   42.70  57.00   0.00   93
 17  ω     12.00  42.00   1.00    2.50    --   42.70  79.00 -16.56   30
 18  ω     11.00  42.00   1.00    2.50    --   42.70  81.00 153.00   31
 19  ω     85.00 178.00   1.00   10.00    --  111.00  60.00-138.31   93
 20  ω     86.00 178.00   1.00   10.00    --  111.00  57.00 -98.41   92
 21  ω     85.00 156.00   1.00   10.00    --  111.00  61.00 -49.16   71
 22  ω     82.00 108.00   1.00   10.00    --  111.00  72.00  55.67   26
 23  ω     86.00 162.00   1.00   10.00    --  111.00  55.00  86.24   76
 24  ω     82.00 109.00   1.00   10.00    --  111.00  72.00 -85.23   27
 25  ω    146.00 173.00   1.00   10.00    --  111.00  72.00  55.67   27
 26  ω     82.00 176.00   1.00   10.00    --  111.00  72.00  36.97   94
 27  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 -39.74   27
 28  ω     82.00 109.00   1.00   10.00    --  111.00  72.00 -30.57   27
 29  ω     83.00 109.00   1.00   10.00    --  111.00  68.00 -13.20   26
 30  ω     44.00 136.00   1.00   10.00    --  111.00 -61.00   0.00   92
 31  ω     86.00 159.00   1.00   10.00    --  111.00  61.00 -83.73   73
 32  ω     85.00 158.00   1.00   10.00    --  111.00  62.00 -66.44   73
 33  ω     87.00 114.00   1.00   10.00    --  111.00  53.00-152.47   27
 34  ω    144.00 177.00   1.00   10.00    --  111.00  57.00-122.94   33
 35  ω     86.00 112.00   1.00   10.00    --  111.00  57.00-122.94   26
 36  ω     88.00 170.00   1.00   10.00    --  111.00  47.00  30.60   82
 37  ω    120.00 176.00   1.00   10.00    --  111.00  58.00 137.18   56
 38  ω     86.00 112.00   1.00   10.00    --  111.00  58.00 137.18   26
 39  ω     87.00 178.00   1.00   10.00    --  111.00  50.00 154.95   91
 40  ω     83.00 176.00   1.00   10.00    --  111.00  67.00 170.59   93
 41  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00-180.00   76
 42  ω     31.00 105.00   1.00   10.00    --  111.00 -94.00   0.00   74
 43  ω     83.00 109.00   1.00   10.00    --  111.00  69.00 -64.25   26
 44  ω     61.00 107.00   1.00   10.00    --  111.00-104.00 -34.71   46
 45  ω     81.00 108.00   1.00   10.00    --  111.00-103.00 -95.02   27
 46  ω    123.00 178.00   1.00   10.00    --  111.00  65.00   1.26   55
 47  ω     82.00 109.00   1.00   10.00    --  111.00  73.00  20.39   27
 48  ω     83.00 113.00   1.00   10.00    --  111.00  68.00 157.81   30
 49  ω     85.00 177.00   1.00   10.00    --  111.00  61.00-150.00   92
 50  ω     43.00 134.00   1.00   10.00    --  111.00 -61.00-180.00   91
 51  ω     85.00 111.00   1.00   10.00    --  111.00  61.00  90.00   26
 52  ω     84.00 110.00   1.00   10.00    --  111.00  64.00  24.00   26
 53  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 -90.00   27
 54  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  60.00   27
 55  ω     83.00 109.00   1.00   10.00    --  111.00-110.00  80.98   26
 56  ω     86.00 113.00   1.00   10.00    --  111.00  61.00-120.00   27
 57  ω    152.00 178.00   1.00   10.00    --  111.00  61.00-120.00   26
 58  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 150.00   27
 59  ω     84.00 110.00   1.00   10.00    --  111.00  65.00   1.26   26
 60  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 120.00   27
 61  ω     42.00 113.00   1.00   10.00    --  111.00-125.00-180.00   71
 62  ω     39.00  66.00   1.00   10.00    --  111.00-110.00  80.98   27
 63  ω     85.00 178.00   1.00   10.00    --  111.00  61.00 -30.00   93
 64  ω     82.00 177.00   1.00   10.00    --  111.00  74.00  90.37   95
 65  ω     85.00 111.00   1.00   10.00    --  111.00  60.00 117.47   26
 66  ω     86.00 112.00   1.00   10.00    --  111.00  55.00-162.16   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669592000
_diffrn_orient_matrix_UB_12      0.0342859000
_diffrn_orient_matrix_UB_13      0.0292074000
_diffrn_orient_matrix_UB_21      0.0437088000
_diffrn_orient_matrix_UB_22      -0.0720993000
_diffrn_orient_matrix_UB_23      -0.0279082000
_diffrn_orient_matrix_UB_31      0.0103903000
_diffrn_orient_matrix_UB_32      0.0819262000
_diffrn_orient_matrix_UB_33      -0.0367911000
_diffrn_oxdiff_digest_frames     
;
01daf365e99f952ddea88f8f2f0b0a13620353757c2
;
_diffrn_oxdiff_digest_hkl        
;
01b4283c6e2c41b5797aef955c991bd4411373
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14273
_reflns_number_total             15269
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.000055(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         15269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+7.1390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model.'
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35), C50(H50), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C58(H58A,H58B), C59(H59A,H59B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ga1 Ga 0.33334(2) 0.03730(2) 0.35547(2) 0.02802(7) Uani 1 1 d . . . . .
Ga2 Ga 0.38626(2) 0.30060(2) 0.39481(2) 0.02400(7) Uani 1 1 d . . . . .
Ga3 Ga 0.00011(2) 0.27450(2) 0.61325(2) 0.02036(7) Uani 1 1 d . . . . .
Cl1 Cl 0.25572(4) 0.12190(5) 0.31471(3) 0.05227(19) Uani 1 1 d . . . . .
Cl2 Cl 0.42581(4) 0.01327(5) 0.31869(2) 0.04114(14) Uani 1 1 d . . . . .
Cl3 Cl 0.29617(4) -0.09217(5) 0.38937(2) 0.04318(15) Uani 1 1 d . . . . .
Cl4 Cl 0.36993(3) 0.13809(4) 0.41940(2) 0.02630(11) Uani 1 1 d . . . . .
Cl5 Cl 0.28477(3) 0.36585(5) 0.38626(3) 0.04275(15) Uani 1 1 d . . . . .
Cl6 Cl 0.44323(4) 0.29271(6) 0.33321(2) 0.04900(18) Uani 1 1 d . . . . .
Cl7 Cl 0.44666(3) 0.35896(4) 0.45570(2) 0.03709(13) Uani 1 1 d . . . . .
Cl8 Cl 0.00733(3) 0.30873(5) 0.53850(2) 0.03464(13) Uani 1 1 d . . . . .
Cl9 Cl 0.10540(3) 0.27472(4) 0.64844(2) 0.02626(11) Uani 1 1 d . . . . .
Cl10 Cl -0.05733(3) 0.39166(4) 0.64662(2) 0.02369(10) Uani 1 1 d . . . . .
Cl11 Cl -0.05208(3) 0.13406(4) 0.62126(2) 0.03223(12) Uani 1 1 d . . . . .
Cl12 Cl 0.20415(3) 0.27656(5) 0.54048(2) 0.04006(14) Uani 1 1 d . . . . .
Cl13 Cl 0.35679(3) 0.26816(5) 0.55513(3) 0.04128(15) Uani 1 1 d . . . . .
Cl14 Cl 0.51756(4) 0.19010(5) 0.60785(3) 0.04695(16) Uani 1 1 d . . . . .
Cl15 Cl 0.54597(3) 0.39445(4) 0.58089(2) 0.03536(13) Uani 1 1 d . . . . .
P1 P 0.74059(2) 0.22033(3) 0.33895(2) 0.01584(10) Uani 1 1 d . . . . .
N1 N 0.90791(8) 0.35114(12) 0.37203(6) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.81830(8) 0.40495(12) 0.40712(6) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.69435(8) 0.03333(12) 0.31077(6) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.84391(10) 0.32600(14) 0.38428(6) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.92381(10) 0.44618(15) 0.38777(7) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.965753 0.481699 0.383724 0.024 Uiso 1 1 calc R . . . .
C3 C 0.86835(11) 0.47912(15) 0.41005(7) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.864501 0.541836 0.424993 0.024 Uiso 1 1 calc R . . . .
C4 C 0.81290(10) 0.22605(14) 0.37727(6) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.70449(9) 0.09416(14) 0.34642(6) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.65503(11) -0.06144(15) 0.32414(7) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.61911(11) -0.02256(16) 0.36691(7) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.616131 -0.075829 0.390778 0.026 Uiso 1 1 calc R . . . .
H7B H 0.571081 0.000199 0.356864 0.026 Uiso 1 1 calc R . . . .
C8 C 0.66336(10) 0.06477(15) 0.38823(7) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.70928(11) 0.03718(16) 0.43370(7) 0.0210(4) Uani 1 1 d . . . . .
H9A H 0.738331 -0.021356 0.427315 0.025 Uiso 1 1 calc R . . . .
H9B H 0.741149 0.093081 0.442738 0.025 Uiso 1 1 calc R . . . .
C10 C 0.66452(12) 0.01363(18) 0.47503(7) 0.0258(4) Uani 1 1 d . . . . .
H10A H 0.636374 -0.046744 0.467393 0.031 Uiso 1 1 calc R . . . .
H10B H 0.695635 -0.000095 0.503925 0.031 Uiso 1 1 calc R . . . .
C11 C 0.61594(13) 0.09919(19) 0.48464(8) 0.0308(5) Uani 1 1 d . . . . .
H11A H 0.644069 0.157261 0.496152 0.037 Uiso 1 1 calc R . . . .
H11B H 0.585494 0.079746 0.509758 0.037 Uiso 1 1 calc R . . . .
C12 C 0.57068(12) 0.12771(19) 0.44002(9) 0.0306(5) Uani 1 1 d . . . . .
H12A H 0.540994 0.185291 0.446861 0.037 Uiso 1 1 calc R . . . .
H12B H 0.539499 0.071597 0.430094 0.037 Uiso 1 1 calc R . . . .
C13 C 0.61622(11) 0.15418(16) 0.39975(8) 0.0240(4) Uani 1 1 d . . . . .
H13A H 0.645973 0.212124 0.409121 0.029 Uiso 1 1 calc R . . . .
H13B H 0.585875 0.172511 0.371116 0.029 Uiso 1 1 calc R . . . .
C14 C 0.94579(10) 0.29837(14) 0.33698(7) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.92073(11) 0.31068(15) 0.28943(7) 0.0201(4) Uani 1 1 d . . . . .
C16 C 0.95734(12) 0.26146(16) 0.25565(8) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.941866 0.267000 0.223012 0.030 Uiso 1 1 calc R . . . .
C17 C 1.01576(12) 0.20483(17) 0.26905(8) 0.0270(4) Uani 1 1 d . . . . .
H17 H 1.039436 0.171011 0.245570 0.032 Uiso 1 1 calc R . . . .
C18 C 1.04012(11) 0.19685(16) 0.31621(8) 0.0238(4) Uani 1 1 d . . . . .
H18 H 1.080879 0.158578 0.324608 0.029 Uiso 1 1 calc R . . . .
C19 C 1.00584(10) 0.24410(15) 0.35176(7) 0.0190(4) Uani 1 1 d . . . . .
C20 C 0.86136(11) 0.38095(16) 0.27351(7) 0.0226(4) Uani 1 1 d . . . . .
H20 H 0.833165 0.392914 0.301217 0.027 Uiso 1 1 calc R . . . .
C21 C 0.81231(13) 0.3389(2) 0.23316(8) 0.0319(5) Uani 1 1 d . . . . .
H21A H 0.836989 0.335539 0.204170 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.771288 0.382140 0.227814 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.797199 0.272177 0.241617 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.89245(13) 0.48052(18) 0.25957(9) 0.0308(5) Uani 1 1 d . . . . .
H22A H 0.922261 0.506979 0.286402 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.854507 0.527503 0.250928 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.920481 0.470778 0.232443 0.046 Uiso 1 1 calc GR . . . .
C23 C 1.03597(11) 0.24107(16) 0.40291(8) 0.0229(4) Uani 1 1 d . . . . .
H23 H 0.998090 0.259679 0.423594 0.027 Uiso 1 1 calc R . . . .
C24 C 1.06344(13) 0.13831(18) 0.41800(9) 0.0314(5) Uani 1 1 d . . . . .
H24A H 1.026990 0.088547 0.410289 0.047 Uiso 1 1 calc GR . . . .
H24B H 1.076167 0.137957 0.452245 0.047 Uiso 1 1 calc GR . . . .
H24C H 1.104782 0.122585 0.401137 0.047 Uiso 1 1 calc GR . . . .
C25 C 1.09489(14) 0.3179(2) 0.41021(10) 0.0368(6) Uani 1 1 d . . . . .
H25A H 1.132991 0.300204 0.390662 0.055 Uiso 1 1 calc GR . . . .
H25B H 1.112555 0.318959 0.443680 0.055 Uiso 1 1 calc GR . . . .
H25C H 1.076779 0.383756 0.400942 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.75041(10) 0.41505(14) 0.42668(7) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.69304(11) 0.45008(15) 0.39710(8) 0.0215(4) Uani 1 1 d . . . . .
C28 C 0.63000(11) 0.46096(17) 0.41843(9) 0.0284(5) Uani 1 1 d . . . . .
H28 H 0.589404 0.481999 0.399621 0.034 Uiso 1 1 calc R . . . .
C29 C 0.62518(12) 0.44194(18) 0.46609(9) 0.0310(5) Uani 1 1 d . . . . .
H29 H 0.581606 0.449841 0.479473 0.037 Uiso 1 1 calc R . . . .
C30 C 0.68323(12) 0.41161(17) 0.49428(8) 0.0278(4) Uani 1 1 d . . . . .
H30 H 0.679578 0.400356 0.527134 0.033 Uiso 1 1 calc R . . . .
C31 C 0.74735(11) 0.39722(15) 0.47509(7) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.69788(12) 0.47988(16) 0.34573(8) 0.0260(4) Uani 1 1 d . . . . .
H32 H 0.725497 0.427980 0.330144 0.031 Uiso 1 1 calc R . . . .
C33 C 0.73518(17) 0.5796(2) 0.34155(9) 0.0407(6) Uani 1 1 d . . . . .
H33A H 0.712507 0.629737 0.360208 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.732574 0.600083 0.308221 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.784355 0.572772 0.353548 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.62596(15) 0.4875(3) 0.31848(10) 0.0440(7) Uani 1 1 d . . . . .
H34A H 0.598680 0.427750 0.324178 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.631693 0.493610 0.284493 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.601378 0.546061 0.329298 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.81085(12) 0.37263(16) 0.50855(7) 0.0228(4) Uani 1 1 d . . . . .
H35 H 0.850464 0.356682 0.488863 0.027 Uiso 1 1 calc R . . . .
C36 C 0.79847(14) 0.28208(18) 0.53942(8) 0.0305(5) Uani 1 1 d . . . . .
H36A H 0.841552 0.266326 0.559006 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.784990 0.225215 0.519089 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.760935 0.296682 0.559960 0.046 Uiso 1 1 calc GR . . . .
C37 C 0.83171(15) 0.46398(18) 0.53863(9) 0.0354(5) Uani 1 1 d . . . . .
H37A H 0.839562 0.520314 0.517780 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.874803 0.449812 0.558511 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.794125 0.480284 0.558856 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.85149(9) 0.14478(14) 0.40272(7) 0.0156(3) Uani 1 1 d . . . . .
C39 C 0.88042(10) 0.15662(15) 0.44927(7) 0.0192(4) Uani 1 1 d . . . . .
H39 H 0.880660 0.220337 0.463695 0.023 Uiso 1 1 calc R . . . .
C40 C 0.90879(11) 0.07612(17) 0.47460(8) 0.0248(4) Uani 1 1 d . . . . .
H40 H 0.926518 0.084114 0.506697 0.030 Uiso 1 1 calc R . . . .
C41 C 0.91125(12) -0.01641(17) 0.45290(9) 0.0284(5) Uani 1 1 d . . . . .
H41 H 0.930106 -0.071830 0.470337 0.034 Uiso 1 1 calc R . . . .
C42 C 0.88631(12) -0.02781(16) 0.40601(9) 0.0286(5) Uani 1 1 d . . . . .
H42 H 0.889530 -0.090500 0.390939 0.034 Uiso 1 1 calc R . . . .
C43 C 0.85659(11) 0.05217(15) 0.38096(8) 0.0220(4) Uani 1 1 d . . . . .
H43 H 0.839550 0.043961 0.348735 0.026 Uiso 1 1 calc R . . . .
C44 C 0.71035(10) 0.05921(15) 0.26213(7) 0.0186(4) Uani 1 1 d . . . . .
C45 C 0.77068(11) 0.02266(16) 0.24300(7) 0.0220(4) Uani 1 1 d . . . . .
C46 C 0.78263(13) 0.05438(19) 0.19738(8) 0.0291(5) Uani 1 1 d . . . . .
H46 H 0.823297 0.031806 0.183514 0.035 Uiso 1 1 calc R . . . .
C47 C 0.73739(13) 0.1173(2) 0.17192(8) 0.0321(5) Uani 1 1 d . . . . .
H47 H 0.747641 0.138712 0.141244 0.039 Uiso 1 1 calc R . . . .
C48 C 0.67707(12) 0.14939(18) 0.19079(8) 0.0286(5) Uani 1 1 d . . . . .
H48 H 0.645737 0.191872 0.172637 0.034 Uiso 1 1 calc R . . . .
C49 C 0.66136(11) 0.12032(16) 0.23628(7) 0.0224(4) Uani 1 1 d . . . . .
C50 C 0.82179(11) -0.05229(17) 0.26632(7) 0.0247(4) Uani 1 1 d . . . . .
H50 H 0.809318 -0.063062 0.299586 0.030 Uiso 1 1 calc R . . . .
C51 C 0.81378(15) -0.1520(2) 0.23977(8) 0.0358(5) Uani 1 1 d . . . . .
H51A H 0.764252 -0.170878 0.236283 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.840632 -0.203310 0.257795 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.831373 -0.145225 0.208345 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.89786(13) -0.0172(2) 0.26822(9) 0.0398(6) Uani 1 1 d . . . . .
H52A H 0.913676 -0.016852 0.236127 0.060 Uiso 1 1 calc GR . . . .
H52B H 0.927383 -0.062261 0.288314 0.060 Uiso 1 1 calc GR . . . .
H52C H 0.901262 0.050065 0.281440 0.060 Uiso 1 1 calc GR . . . .
C53 C 0.59245(11) 0.15689(19) 0.25328(8) 0.0274(4) Uani 1 1 d . . . . .
H53 H 0.588182 0.131486 0.286138 0.033 Uiso 1 1 calc R . . . .
C54 C 0.59030(13) 0.2702(2) 0.25428(10) 0.0361(5) Uani 1 1 d . . . . .
H54A H 0.631406 0.295280 0.273435 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.547662 0.292104 0.268165 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.590438 0.295852 0.221878 0.054 Uiso 1 1 calc GR . . . .
C55 C 0.52971(13) 0.1190(2) 0.22100(9) 0.0383(6) Uani 1 1 d . . . . .
H55A H 0.529206 0.151688 0.190026 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.486185 0.134130 0.235510 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.533744 0.047025 0.216884 0.057 Uiso 1 1 calc GR . . . .
C56 C 0.60433(14) -0.09574(19) 0.28364(8) 0.0335(5) Uani 1 1 d . . . . .
H56A H 0.568912 -0.044274 0.276443 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.581387 -0.157125 0.292710 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.629865 -0.108033 0.255558 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.70766(14) -0.14344(16) 0.33841(9) 0.0313(5) Uani 1 1 d . . . . .
H57A H 0.729432 -0.166901 0.310283 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.683455 -0.198744 0.352585 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.743854 -0.117256 0.361525 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.28456(15) 0.3058(3) 0.51730(10) 0.0454(7) Uani 1 1 d . . . . .
H58A H 0.286597 0.272923 0.486151 0.054 Uiso 1 1 calc R . . . .
H58B H 0.287094 0.378418 0.512234 0.054 Uiso 1 1 calc R . . . .
C59 C 0.54675(16) 0.26889(19) 0.56456(10) 0.0373(6) Uani 1 1 d . . . . .
H59A H 0.516620 0.259923 0.534780 0.045 Uiso 1 1 calc R . . . .
H59B H 0.595037 0.249836 0.558268 0.045 Uiso 1 1 calc R . . . .


_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
Ga1 Cl1 2.1367(7) . ?
Ga1 Cl2 2.1499(7) . ?
Ga1 Cl3 2.1393(7) . ?
Ga1 Cl4 2.3244(6) . ?
Ga2 Cl4 2.3251(6) . ?
Ga2 Cl5 2.1303(6) . ?
Ga2 Cl6 2.1318(7) . ?
Ga2 Cl7 2.1462(6) . ?
Ga3 Cl8 2.1795(6) . ?
Ga3 Cl9 2.1773(6) . ?
Ga3 Cl10 2.1815(5) . ?
Ga3 Cl11 2.1598(6) . ?
Cl12 C58 1.767(3) . ?
Cl13 C58 1.755(3) . ?
Cl14 C59 1.746(3) . ?
Cl15 C59 1.753(3) . ?
P1 C4 1.6916(19) . ?
P1 C5 1.8530(19) . ?
N1 C1 1.344(2) . ?
N1 C2 1.381(2) . ?
N1 C14 1.460(2) . ?
N2 C1 1.356(2) . ?
N2 C3 1.383(2) . ?
N2 C26 1.460(2) . ?
N3 C5 1.302(2) . ?
N3 C6 1.544(2) . ?
N3 C44 1.475(2) . ?
C1 C4 1.478(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(3) . ?
C3 H3 0.9500 . ?
C4 C38 1.476(3) . ?
C5 C8 1.525(2) . ?
C6 C7 1.531(3) . ?
C6 C56 1.514(3) . ?
C6 C57 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.544(3) . ?
C8 C9 1.545(3) . ?
C8 C13 1.555(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.537(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.402(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.520(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C19 C23 1.515(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.528(3) . ?
C20 C22 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.529(3) . ?
C23 C25 1.533(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.409(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.518(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C31 C35 1.517(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.530(3) . ?
C32 C34 1.528(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.530(3) . ?
C35 C37 1.531(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.397(3) . ?
C38 C43 1.398(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(3) . ?
C44 C49 1.409(3) . ?
C45 C46 1.396(3) . ?
C45 C50 1.520(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(3) . ?
C49 C53 1.523(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.540(3) . ?
C50 C52 1.529(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.526(4) . ?
C53 C55 1.538(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 Cl2 112.60(3) . . ?
Cl1 Ga1 Cl3 115.73(3) . . ?
Cl1 Ga1 Cl4 105.20(3) . . ?
Cl2 Ga1 Cl4 104.80(3) . . ?
Cl3 Ga1 Cl2 114.28(3) . . ?
Cl3 Ga1 Cl4 102.57(2) . . ?
Cl5 Ga2 Cl4 106.19(3) . . ?
Cl5 Ga2 Cl6 116.76(3) . . ?
Cl5 Ga2 Cl7 111.65(3) . . ?
Cl6 Ga2 Cl4 106.72(3) . . ?
Cl6 Ga2 Cl7 113.32(3) . . ?
Cl7 Ga2 Cl4 100.46(2) . . ?
Cl8 Ga3 Cl10 109.90(2) . . ?
Cl9 Ga3 Cl8 108.36(2) . . ?
Cl9 Ga3 Cl10 106.40(2) . . ?
Cl11 Ga3 Cl8 110.66(3) . . ?
Cl11 Ga3 Cl9 111.91(2) . . ?
Cl11 Ga3 Cl10 109.52(2) . . ?
Ga1 Cl4 Ga2 110.87(2) . . ?
C4 P1 C5 105.24(9) . . ?
C1 N1 C2 109.42(16) . . ?
C1 N1 C14 124.48(16) . . ?
C2 N1 C14 124.15(16) . . ?
C1 N2 C3 108.61(16) . . ?
C1 N2 C26 128.38(16) . . ?
C3 N2 C26 123.01(16) . . ?
C5 N3 C6 112.07(15) . . ?
C5 N3 C44 123.00(16) . . ?
C44 N3 C6 124.45(15) . . ?
N1 C1 N2 107.33(16) . . ?
N1 C1 C4 124.06(16) . . ?
N2 C1 C4 128.36(17) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.02(17) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.59(17) . . ?
C2 C3 H3 126.2 . . ?
C1 C4 P1 115.30(13) . . ?
C38 C4 P1 129.18(14) . . ?
C38 C4 C1 115.44(16) . . ?
N3 C5 P1 121.51(14) . . ?
N3 C5 C8 112.54(16) . . ?
C8 C5 P1 123.17(14) . . ?
C7 C6 N3 99.78(15) . . ?
C56 C6 N3 111.27(17) . . ?
C56 C6 C7 113.62(19) . . ?
C56 C6 C57 110.5(2) . . ?
C57 C6 N3 109.71(17) . . ?
C57 C6 C7 111.54(18) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C6 C7 C8 107.56(16) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C5 C8 C7 101.32(15) . . ?
C5 C8 C9 114.40(15) . . ?
C5 C8 C13 107.85(16) . . ?
C7 C8 C9 113.61(17) . . ?
C7 C8 C13 111.19(16) . . ?
C9 C8 C13 108.26(16) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.58(17) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.52(18) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.06(19) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.79(19) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C12 C13 C8 110.53(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 N1 116.34(17) . . ?
C19 C14 N1 119.55(17) . . ?
C19 C14 C15 124.02(18) . . ?
C14 C15 C20 123.29(18) . . ?
C16 C15 C14 116.63(19) . . ?
C16 C15 C20 119.83(19) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C23 122.77(18) . . ?
C18 C19 C14 116.45(19) . . ?
C18 C19 C23 120.67(19) . . ?
C15 C20 H20 107.9 . . ?
C15 C20 C21 113.07(19) . . ?
C15 C20 C22 108.91(18) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 111.12(18) . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.3 . . ?
C19 C23 C24 112.79(18) . . ?
C19 C23 C25 109.31(18) . . ?
C24 C23 H23 108.3 . . ?
C24 C23 C25 109.87(19) . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 118.87(18) . . ?
C31 C26 N2 117.66(17) . . ?
C31 C26 C27 123.25(18) . . ?
C26 C27 C32 123.56(19) . . ?
C28 C27 C26 116.0(2) . . ?
C28 C27 C32 120.39(19) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C35 123.70(18) . . ?
C30 C31 C26 117.7(2) . . ?
C30 C31 C35 118.35(19) . . ?
C27 C32 H32 108.2 . . ?
C27 C32 C33 111.76(19) . . ?
C27 C32 C34 112.3(2) . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C34 C32 C33 108.1(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.8 . . ?
C31 C35 C36 112.15(19) . . ?
C31 C35 C37 109.40(18) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 111.63(19) . . ?
C37 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C4 121.40(17) . . ?
C39 C38 C43 118.74(18) . . ?
C43 C38 C4 119.79(17) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.52(19) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(2) . . ?
C42 C43 H43 119.7 . . ?
C45 C44 N3 121.05(18) . . ?
C45 C44 C49 122.67(18) . . ?
C49 C44 N3 116.28(17) . . ?
C44 C45 C50 125.97(18) . . ?
C46 C45 C44 116.8(2) . . ?
C46 C45 C50 117.19(19) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C53 125.72(18) . . ?
C48 C49 C44 117.2(2) . . ?
C48 C49 C53 117.1(2) . . ?
C45 C50 H50 108.1 . . ?
C45 C50 C51 109.37(18) . . ?
C45 C50 C52 112.9(2) . . ?
C51 C50 H50 108.1 . . ?
C52 C50 H50 108.1 . . ?
C52 C50 C51 110.1(2) . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 108.7 . . ?
C49 C53 C54 110.76(19) . . ?
C49 C53 C55 111.2(2) . . ?
C54 C53 H53 108.7 . . ?
C54 C53 C55 108.8(2) . . ?
C55 C53 H53 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C6 C56 H56A 109.5 . . ?
C6 C56 H56B 109.5 . . ?
C6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C6 C57 H57A 109.5 . . ?
C6 C57 H57B 109.5 . . ?
C6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Cl12 C58 H58A 109.2 . . ?
Cl12 C58 H58B 109.2 . . ?
Cl13 C58 Cl12 112.21(15) . . ?
Cl13 C58 H58A 109.2 . . ?
Cl13 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
Cl14 C59 Cl15 113.04(15) . . ?
Cl14 C59 H59A 109.0 . . ?
Cl14 C59 H59B 109.0 . . ?
Cl15 C59 H59A 109.0 . . ?
Cl15 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?

_olex2_date_sample_data_collection 2019-08-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.377
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1949889'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
georg.stammler@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H76 N3 P'
_chemical_formula_sum            'C57 H76 N3 P'
_chemical_formula_weight         834.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C57H76N3P
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'
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                   18.56527(11)
_cell_length_b                   11.96597(7)
_cell_length_c                   22.85445(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.6144(6)
_cell_angle_gamma                90
_cell_volume                     4973.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64190
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.3380
_cell_measurement_theta_min      3.6430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -2 0.0657
2 -1 0 0.1346
0 0 -1 0.1276
2 1 -1 0.1653
-1 -2 -1 0.1628
-2 -1 1 0.1726
0 1 1 0.1321
1 0 -2 0.1431
-1 1 2 0.1980
-1 -1 2 0.1679
0 -1 0 0.1614
0 1 0 0.1203
0 -1 2 0.1484
-1 2 -1 0.0995
1 0 1 0.1824
-1 0 0 0.1558
1 0 0 0.1735
-2 -1 -2 0.1571
-1 -1 -2 0.1364

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.245
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9762 1.0312 -1.9687 -0.1102 -0.1869 0.0165
1.9405 -1.0531 -0.0501 0.1227 0.1282 0.1170
-0.0195 0.0026 -0.9948 -0.0327 -0.0332 0.0506
2.0530 0.9469 -1.0615 0.1562 -0.1305 0.0625
-1.1547 -1.9676 -0.9490 -0.1768 0.1846 0.1236
-2.0530 -0.9469 1.0615 -0.1562 0.1305 -0.0625
0.0854 0.9961 0.9865 0.0658 -0.0796 -0.1032
0.9644 -0.0219 -2.0188 0.0125 -0.0586 0.1335
-0.8984 1.0206 2.0105 0.0206 -0.0541 -0.1860
-1.0303 -0.9768 2.0271 -0.0456 0.1714 -0.0809
-0.0660 -0.9987 0.0083 -0.0331 0.1127 0.0526
0.0660 0.9987 -0.0083 0.0331 -0.1127 -0.0526
-0.0271 -1.0040 1.9979 0.0323 0.1791 -0.0487
-0.8907 2.0273 -0.9822 -0.0444 -0.2664 -0.0868
1.0227 -0.0299 0.9656 0.1106 0.0409 -0.0184
-1.0033 0.0272 0.0292 -0.0779 -0.0077 -0.0322
1.0033 -0.0272 -0.0292 0.0779 0.0077 0.0322
-2.1114 -0.9390 -1.9229 -0.2543 0.0309 0.0894
-1.1081 -0.9662 -1.9521 -0.1764 0.0386 0.1216

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            142708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.911
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    2.50    --  -38.50  57.00 120.00   94
  2  ω   -124.00  47.00   1.00    2.50    --  -38.50   0.00  60.00  171
  3  ω    -87.00  -6.00   1.00    2.50    --  -38.50 125.00 150.00   81
  4  ω     18.00 111.00   1.00    2.50    --   42.89  57.00-120.00   93
  5  ω     18.00 111.00   1.00    2.50    --   42.89  57.00 120.00   93
  6  ω     22.00 114.00   1.00    2.50    --   42.89  38.00  30.00   92
  7  ω     14.00 113.00   1.00    2.50    --   42.89  73.00-101.60   99
  8  ω     27.00  97.00   1.00    2.50    --   42.89-125.00  30.00   70
  9  ω     14.00 113.00   1.00    2.50    --   42.89  72.00 140.00   99
 10  ω     12.00  42.00   1.00    2.50    --   42.89  81.00 178.39   30
 11  ω     12.00  42.00   1.00    2.50    --   42.89  81.00 101.76   30
 12  ω     12.00  42.00   1.00    2.50    --   42.89  80.00 -52.82   30
 13  ω     12.00  42.00   1.00    2.50    --   42.89  81.00  34.54   30
 14  ω     15.00 112.00   1.00    2.50    --   42.89  68.00 -21.87   97
 15  ω     14.00 113.00   1.00    2.50    --   42.89  72.00  29.88   99
 16  ω     27.00  97.00   1.00    2.50    --   42.89-125.00 -30.00   70
 17  ω     82.00 178.00   1.00   10.00    --  111.00  72.00 163.64   96
 18  ω     85.00 178.00   1.00   10.00    --  111.00  61.00-175.96   93
 19  ω     84.00 178.00   1.00   10.00    --  111.00  63.00 136.57   94
 20  ω     82.00 178.00   1.00   10.00    --  111.00  74.00 107.27   96
 21  ω     86.00 178.00   1.00   10.00    --  111.00  55.00 174.59   92
 22  ω     85.00 178.00   1.00   10.00    --  111.00  60.00  45.28   93
 23  ω     85.00 178.00   1.00   10.00    --  111.00  61.00  47.09   93
 24  ω     86.00 178.00   1.00   10.00    --  111.00  58.00 -76.64   92
 25  ω     85.00 178.00   1.00   10.00    --  111.00  61.00-126.03   93
 26  ω     82.00 178.00   1.00   10.00    --  111.00  72.00 -82.85   96
 27  ω     85.00 178.00   1.00   10.00    --  111.00  62.00-168.96   93
 28  ω     85.00 178.00   1.00   10.00    --  111.00  61.00-150.00   93
 29  ω     83.00 178.00   1.00   10.00    --  111.00  70.00   4.84   95
 30  ω     84.00 178.00   1.00   10.00    --  111.00  65.00-161.95   94
 31  ω     86.00 178.00   1.00   10.00    --  111.00  58.00  -0.31   92
 32  ω     83.00 178.00   1.00   10.00    --  111.00  68.00-111.86   95
 33  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 150.00   76
 34  ω     83.00 178.00   1.00   10.00    --  111.00  67.00  61.43   95
 35  ω     83.00 178.00   1.00   10.00    --  111.00  69.00 -26.70   95
 36  ω     86.00 178.00   1.00   10.00    --  111.00  58.00 100.14   92
 37  ω     40.00 141.00   1.00   10.00    --  111.00 -77.00 -60.00  101
 38  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 -90.00   76
 39  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00  90.00   76
 40  ω     85.00 178.00   1.00   10.00    --  111.00  62.00-140.37   93
 41  ω     34.00 107.00   1.00   10.00    --  111.00-101.00-139.95   73
 42  ω     84.00 178.00   1.00   10.00    --  111.00  64.00 -39.03   94
 43  ω     41.00 133.00   1.00   10.00    --  111.00 -45.00 120.00   92
 44  ω     85.00 165.00   1.00   10.00    --  111.00  61.00  30.00   80
 45  ω     33.00 107.00   1.00   10.00    --  111.00 -94.00  60.00   74
 46  ω     85.00 111.00   1.00   10.00    --  111.00  61.00  90.00   26
 47  ω     85.00 112.00   1.00   10.00    --  111.00  61.00   0.00   27
 48  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 -30.00   27
 49  ω     87.00 112.00   1.00   10.00    --  111.00  56.00  82.08   25
 50  ω     89.00 116.00   1.00   10.00    --  111.00  45.00-180.00   27
 51  ω     86.00 122.00   1.00   10.00    --  111.00  55.00 117.00   36
 52  ω     85.00 165.00   1.00   10.00    --  111.00  61.00-120.00   80
 53  ω     53.00  80.00   1.00   10.00    --  111.00 -94.00 120.00   27
 54  ω     82.00 107.00   1.00   10.00    --  111.00 -94.00 120.00   25
 55  ω     49.00 108.00   1.00   10.00    --  111.00-105.00  18.55   59
 56  ω     86.00 112.00   1.00   10.00    --  111.00  55.00  67.05   26
 57  ω     84.00 110.00   1.00   10.00    --  111.00  63.00 -51.59   26
 58  ω    119.00 177.00   1.00   10.00    --  111.00  70.00 142.33   58
 59  ω     85.00 176.00   1.00   10.00    --  111.00  61.00 -60.00   91
 60  ω     86.00 111.00   1.00   10.00    --  111.00  61.00 -90.00   25
 61  ω     83.00 109.00   1.00   10.00    --  111.00  70.00 142.33   26
 62  ω     85.00 111.00   1.00   10.00    --  111.00  59.00 -91.60   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0793358000
_diffrn_orient_matrix_UB_12      0.0281599000
_diffrn_orient_matrix_UB_13      0.0314052000
_diffrn_orient_matrix_UB_21      0.0056074000
_diffrn_orient_matrix_UB_22      -0.1129886000
_diffrn_orient_matrix_UB_23      0.0329524000
_diffrn_orient_matrix_UB_31      0.0291181000
_diffrn_orient_matrix_UB_32      -0.0550007000
_diffrn_orient_matrix_UB_33      -0.0516063000
_diffrn_oxdiff_digest_frames     
;
012caedbe09c26fa864cd64709c4de2f4304536cee8
;
_diffrn_oxdiff_digest_hkl        
;
0155ef85aaaa70260cfd703a959ba82dba7b28
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9389
_reflns_number_total             10414
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+1.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model.'
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35), C50(H50), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.27082(2) 0.53303(2) 0.14106(2) 0.01600(8) Uani 1 1 d . . . . .
N1 N 0.13070(5) 0.62785(8) 0.18616(4) 0.01654(19) Uani 1 1 d . . . . .
N2 N 0.11881(5) 0.48645(8) 0.24544(4) 0.01628(19) Uani 1 1 d . . . . .
N3 N 0.39790(5) 0.53036(8) 0.10419(4) 0.01702(19) Uani 1 1 d . . . . .
C1 C 0.16883(6) 0.53435(8) 0.21360(5) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.06105(6) 0.63422(9) 0.20059(5) 0.0199(2) Uani 1 1 d . . . . .
H2 H 0.024904 0.689559 0.186866 0.024 Uiso 1 1 calc R . . . .
C3 C 0.05408(6) 0.54962(10) 0.23677(5) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.012417 0.534673 0.253786 0.024 Uiso 1 1 calc R . . . .
C4 C 0.23705(6) 0.49459(9) 0.20776(5) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.36613(6) 0.52744(8) 0.15421(5) 0.0153(2) Uani 1 1 d . . . . .
C6 C 0.47990(6) 0.52651(9) 0.11766(5) 0.0194(2) Uani 1 1 d . . . . .
C7 C 0.49534(6) 0.56674(10) 0.18238(5) 0.0201(2) Uani 1 1 d . . . . .
H7A H 0.500552 0.649081 0.183949 0.024 Uiso 1 1 calc R . . . .
H7B H 0.541424 0.533077 0.204777 0.024 Uiso 1 1 calc R . . . .
C8 C 0.42939(6) 0.53009(9) 0.20985(5) 0.0166(2) Uani 1 1 d . . . . .
C9 C 0.41197(6) 0.61716(9) 0.25452(5) 0.0208(2) Uani 1 1 d . . . . .
H9A H 0.404895 0.690978 0.234631 0.025 Uiso 1 1 calc R . . . .
H9B H 0.365285 0.596543 0.266383 0.025 Uiso 1 1 calc R . . . .
C10 C 0.47263(7) 0.62665(11) 0.31066(6) 0.0271(3) Uani 1 1 d . . . . .
H10A H 0.518085 0.655151 0.299504 0.033 Uiso 1 1 calc R . . . .
H10B H 0.457410 0.680900 0.338552 0.033 Uiso 1 1 calc R . . . .
C11 C 0.48848(8) 0.51395(11) 0.34193(5) 0.0290(3) Uani 1 1 d . . . . .
H11A H 0.529863 0.521908 0.376532 0.035 Uiso 1 1 calc R . . . .
H11B H 0.444714 0.489033 0.356986 0.035 Uiso 1 1 calc R . . . .
C12 C 0.50786(7) 0.42678(10) 0.29898(5) 0.0243(2) Uani 1 1 d . . . . .
H12A H 0.515155 0.353381 0.319294 0.029 Uiso 1 1 calc R . . . .
H12B H 0.554511 0.447931 0.287215 0.029 Uiso 1 1 calc R . . . .
C13 C 0.44668(6) 0.41708(9) 0.24286(5) 0.0180(2) Uani 1 1 d . . . . .
H13A H 0.401464 0.388673 0.254465 0.022 Uiso 1 1 calc R . . . .
H13B H 0.461714 0.362121 0.215233 0.022 Uiso 1 1 calc R . . . .
C14 C 0.15373(6) 0.72256(9) 0.15568(5) 0.0174(2) Uani 1 1 d . . . . .
C15 C 0.12318(6) 0.73545(10) 0.09465(5) 0.0204(2) Uani 1 1 d . . . . .
C16 C 0.13037(7) 0.83945(10) 0.06878(5) 0.0261(3) Uani 1 1 d . . . . .
H16 H 0.108871 0.851036 0.027868 0.031 Uiso 1 1 calc R . . . .
C17 C 0.16807(8) 0.92574(10) 0.10142(6) 0.0291(3) Uani 1 1 d . . . . .
H17 H 0.171322 0.996465 0.083243 0.035 Uiso 1 1 calc R . . . .
C18 C 0.20131(8) 0.90914(10) 0.16095(6) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.229204 0.967814 0.182585 0.032 Uiso 1 1 calc R . . . .
C19 C 0.19439(6) 0.80775(9) 0.18941(5) 0.0204(2) Uani 1 1 d . . . . .
C20 C 0.08437(7) 0.64136(11) 0.05632(5) 0.0241(2) Uani 1 1 d . . . . .
H20 H 0.087497 0.572761 0.081706 0.029 Uiso 1 1 calc R . . . .
C21 C 0.12282(7) 0.61648(11) 0.00420(5) 0.0274(3) Uani 1 1 d . . . . .
H21A H 0.120437 0.682686 -0.021354 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.098171 0.553768 -0.019222 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.174367 0.597107 0.019932 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.00274(8) 0.66844(14) 0.03344(6) 0.0354(3) Uani 1 1 d . . . . .
H22A H -0.021810 0.675656 0.067405 0.053 Uiso 1 1 calc GR . . . .
H22B H -0.020358 0.608135 0.007210 0.053 Uiso 1 1 calc GR . . . .
H22C H -0.001730 0.738836 0.011076 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.22691(7) 0.79134(10) 0.25535(5) 0.0231(2) Uani 1 1 d . . . . .
H23 H 0.239673 0.710453 0.261644 0.028 Uiso 1 1 calc R . . . .
C24 C 0.29720(7) 0.85886(11) 0.27668(6) 0.0288(3) Uani 1 1 d . . . . .
H24A H 0.331035 0.846564 0.249467 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.320614 0.834803 0.317019 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.285004 0.938483 0.277231 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.17009(8) 0.81976(14) 0.29333(6) 0.0348(3) Uani 1 1 d . . . . .
H25A H 0.156843 0.898955 0.288321 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.191054 0.804701 0.335472 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.126064 0.773776 0.280493 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.12159(6) 0.37918(9) 0.27422(5) 0.0166(2) Uani 1 1 d . . . . .
C27 C 0.11446(6) 0.28190(9) 0.23905(5) 0.0186(2) Uani 1 1 d . . . . .
C28 C 0.11987(6) 0.17920(10) 0.26857(6) 0.0231(2) Uani 1 1 d . . . . .
H28 H 0.117683 0.112083 0.246077 0.028 Uiso 1 1 calc R . . . .
C29 C 0.12839(6) 0.17348(10) 0.33017(6) 0.0247(2) Uani 1 1 d . . . . .
H29 H 0.132696 0.102863 0.349551 0.030 Uiso 1 1 calc R . . . .
C30 C 0.13063(6) 0.27043(10) 0.36346(5) 0.0228(2) Uani 1 1 d . . . . .
H30 H 0.134259 0.265497 0.405436 0.027 Uiso 1 1 calc R . . . .
C31 C 0.12765(6) 0.37539(10) 0.33640(5) 0.0195(2) Uani 1 1 d . . . . .
C32 C 0.09687(6) 0.28958(10) 0.17118(5) 0.0219(2) Uani 1 1 d . . . . .
H32 H 0.125617 0.353254 0.159152 0.026 Uiso 1 1 calc R . . . .
C33 C 0.11658(7) 0.18423(11) 0.14001(6) 0.0267(3) Uani 1 1 d . . . . .
H33A H 0.084307 0.122819 0.146794 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.167867 0.163982 0.156219 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.110216 0.198317 0.097034 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.01467(7) 0.31509(12) 0.14932(6) 0.0316(3) Uani 1 1 d . . . . .
H34A H 0.003986 0.322808 0.105742 0.047 Uiso 1 1 calc GR . . . .
H34B H 0.002299 0.384864 0.167481 0.047 Uiso 1 1 calc GR . . . .
H34C H -0.014674 0.253844 0.160820 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.12907(7) 0.47999(11) 0.37422(5) 0.0264(3) Uani 1 1 d . . . . .
H35 H 0.134245 0.546087 0.348611 0.032 Uiso 1 1 calc R . . . .
C36 C 0.19298(8) 0.48173(14) 0.42830(6) 0.0361(3) Uani 1 1 d . . . . .
H36A H 0.186658 0.421251 0.455743 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.193721 0.553682 0.448901 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.239444 0.471375 0.414875 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.05605(9) 0.49123(14) 0.39554(7) 0.0395(3) Uani 1 1 d . . . . .
H37A H 0.015040 0.486929 0.361108 0.059 Uiso 1 1 calc GR . . . .
H37B H 0.054695 0.563323 0.415632 0.059 Uiso 1 1 calc GR . . . .
H37C H 0.051837 0.430601 0.423483 0.059 Uiso 1 1 calc GR . . . .
C38 C 0.28698(6) 0.39836(10) 0.30526(5) 0.0203(2) Uani 1 1 d . . . . .
H38 H 0.279223 0.464828 0.325868 0.024 Uiso 1 1 calc R . . . .
C39 C 0.31658(7) 0.30475(11) 0.33767(5) 0.0256(3) Uani 1 1 d . . . . .
H39 H 0.328449 0.307881 0.380055 0.031 Uiso 1 1 calc R . . . .
C40 C 0.32884(7) 0.20706(11) 0.30854(6) 0.0261(3) Uani 1 1 d . . . . .
H40 H 0.348337 0.143018 0.330769 0.031 Uiso 1 1 calc R . . . .
C41 C 0.31234(6) 0.20378(10) 0.24657(6) 0.0228(2) Uani 1 1 d . . . . .
H41 H 0.321420 0.137699 0.226175 0.027 Uiso 1 1 calc R . . . .
C42 C 0.28262(6) 0.29689(9) 0.21443(5) 0.0183(2) Uani 1 1 d . . . . .
H42 H 0.271517 0.293532 0.172031 0.022 Uiso 1 1 calc R . . . .
C43 C 0.26856(6) 0.39594(9) 0.24301(5) 0.0162(2) Uani 1 1 d . . . . .
C44 C 0.35619(6) 0.52673(10) 0.04400(5) 0.0183(2) Uani 1 1 d . . . . .
C45 C 0.34495(6) 0.62776(10) 0.01136(5) 0.0223(2) Uani 1 1 d . . . . .
C46 C 0.30821(7) 0.62317(11) -0.04830(6) 0.0273(3) Uani 1 1 d . . . . .
H46 H 0.300812 0.690056 -0.071112 0.033 Uiso 1 1 calc R . . . .
C47 C 0.28241(7) 0.52310(12) -0.07475(6) 0.0286(3) Uani 1 1 d . . . . .
H47 H 0.258403 0.521433 -0.115589 0.034 Uiso 1 1 calc R . . . .
C48 C 0.29158(7) 0.42542(11) -0.04171(5) 0.0251(2) Uani 1 1 d . . . . .
H48 H 0.272793 0.357363 -0.060107 0.030 Uiso 1 1 calc R . . . .
C49 C 0.32784(6) 0.42462(10) 0.01809(5) 0.0201(2) Uani 1 1 d . . . . .
C50 C 0.36762(7) 0.74096(10) 0.03952(6) 0.0265(3) Uani 1 1 d . . . . .
H50 H 0.402369 0.727325 0.078357 0.032 Uiso 1 1 calc R . . . .
C51 C 0.40728(8) 0.81486(12) 0.00106(7) 0.0343(3) Uani 1 1 d . . . . .
H51A H 0.448469 0.773316 -0.009279 0.051 Uiso 1 1 calc GR . . . .
H51B H 0.425886 0.882214 0.023490 0.051 Uiso 1 1 calc GR . . . .
H51C H 0.372802 0.836210 -0.035580 0.051 Uiso 1 1 calc GR . . . .
C52 C 0.30093(8) 0.80237(12) 0.05304(7) 0.0348(3) Uani 1 1 d . . . . .
H52A H 0.265019 0.814404 0.015817 0.052 Uiso 1 1 calc GR . . . .
H52B H 0.316398 0.874673 0.071508 0.052 Uiso 1 1 calc GR . . . .
H52C H 0.278472 0.757522 0.080480 0.052 Uiso 1 1 calc GR . . . .
C53 C 0.33094(7) 0.31514(10) 0.05219(5) 0.0232(2) Uani 1 1 d . . . . .
H53 H 0.355738 0.329160 0.094600 0.028 Uiso 1 1 calc R . . . .
C54 C 0.37409(9) 0.22414(11) 0.02654(6) 0.0326(3) Uani 1 1 d . . . . .
H54A H 0.348201 0.204728 -0.013899 0.049 Uiso 1 1 calc GR . . . .
H54B H 0.378258 0.157653 0.052039 0.049 Uiso 1 1 calc GR . . . .
H54C H 0.423354 0.251997 0.025127 0.049 Uiso 1 1 calc GR . . . .
C55 C 0.51561(7) 0.60139(12) 0.07722(6) 0.0262(3) Uani 1 1 d . . . . .
H55A H 0.491608 0.589110 0.035441 0.039 Uiso 1 1 calc GR . . . .
H55B H 0.567983 0.583102 0.082575 0.039 Uiso 1 1 calc GR . . . .
H55C H 0.510094 0.679876 0.087743 0.039 Uiso 1 1 calc GR . . . .
C56 C 0.50662(7) 0.40722(11) 0.10966(6) 0.0254(3) Uani 1 1 d . . . . .
H56A H 0.481076 0.354841 0.131436 0.038 Uiso 1 1 calc GR . . . .
H56B H 0.559710 0.402706 0.125315 0.038 Uiso 1 1 calc GR . . . .
H56C H 0.496145 0.387903 0.067119 0.038 Uiso 1 1 calc GR . . . .
C57 C 0.25252(8) 0.27301(12) 0.05151(6) 0.0304(3) Uani 1 1 d . . . . .
H57A H 0.224721 0.330995 0.067645 0.046 Uiso 1 1 calc GR . . . .
H57B H 0.254775 0.205474 0.076063 0.046 Uiso 1 1 calc GR . . . .
H57C H 0.228087 0.255722 0.010379 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C4 1.8203(11) . ?
P1 C5 1.7354(11) . ?
N1 C1 1.4025(13) . ?
N1 C2 1.3994(14) . ?
N1 C14 1.4396(14) . ?
N2 C1 1.4115(14) . ?
N2 C3 1.3996(14) . ?
N2 C26 1.4386(14) . ?
N3 C5 1.3884(14) . ?
N3 C6 1.4918(14) . ?
N3 C44 1.4370(14) . ?
C1 C4 1.3844(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3299(17) . ?
C3 H3 0.9500 . ?
C4 C43 1.4814(14) . ?
C5 C8 1.5480(14) . ?
C6 C7 1.5266(16) . ?
C6 C55 1.5308(16) . ?
C6 C56 1.5342(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5475(15) . ?
C8 C9 1.5381(15) . ?
C8 C13 1.5503(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5315(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5268(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5243(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5369(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.4044(15) . ?
C14 C19 1.4032(16) . ?
C15 C16 1.3957(17) . ?
C15 C20 1.5166(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3792(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3904(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3948(16) . ?
C19 C23 1.5190(16) . ?
C20 H20 1.0000 . ?
C20 C21 1.5360(17) . ?
C20 C22 1.5350(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5288(16) . ?
C23 C25 1.5332(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4056(16) . ?
C26 C31 1.4034(16) . ?
C27 C28 1.3959(16) . ?
C27 C32 1.5222(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3863(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3833(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3962(16) . ?
C31 C35 1.5183(17) . ?
C32 H32 1.0000 . ?
C32 C33 1.5283(16) . ?
C32 C34 1.5378(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.5315(18) . ?
C35 C37 1.5358(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.3933(16) . ?
C38 C43 1.3950(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.3865(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.3879(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3865(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.4030(16) . ?
C44 C45 1.4137(16) . ?
C44 C49 1.4124(16) . ?
C45 C46 1.3976(17) . ?
C45 C50 1.5221(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.3833(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.3967(16) . ?
C49 C53 1.5195(16) . ?
C50 H50 1.0000 . ?
C50 C51 1.5354(18) . ?
C50 C52 1.5240(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.5363(18) . ?
C53 C57 1.5378(17) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C5 P1 C4 110.87(5) . . ?
C1 N1 C14 132.23(9) . . ?
C2 N1 C1 110.19(9) . . ?
C2 N1 C14 116.72(9) . . ?
C1 N2 C26 129.15(9) . . ?
C3 N2 C1 110.06(9) . . ?
C3 N2 C26 119.82(9) . . ?
C5 N3 C6 114.48(9) . . ?
C5 N3 C44 123.44(9) . . ?
C44 N3 C6 121.84(9) . . ?
N1 C1 N2 103.26(9) . . ?
C4 C1 N1 128.33(10) . . ?
C4 C1 N2 128.29(10) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.38(10) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 125.9 . . ?
C2 C3 N2 108.10(10) . . ?
C2 C3 H3 125.9 . . ?
C1 C4 P1 118.02(8) . . ?
C1 C4 C43 119.36(9) . . ?
C43 C4 P1 119.46(8) . . ?
N3 C5 P1 116.35(8) . . ?
N3 C5 C8 107.33(9) . . ?
C8 C5 P1 136.06(8) . . ?
N3 C6 C7 100.08(9) . . ?
N3 C6 C55 113.91(9) . . ?
N3 C6 C56 110.19(9) . . ?
C7 C6 C55 112.38(10) . . ?
C7 C6 C56 114.00(9) . . ?
C55 C6 C56 106.43(10) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C6 C7 C8 107.11(9) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C5 C8 C13 115.49(8) . . ?
C7 C8 C5 101.77(9) . . ?
C7 C8 C13 109.97(9) . . ?
C9 C8 C5 109.45(9) . . ?
C9 C8 C7 111.51(9) . . ?
C9 C8 C13 108.56(9) . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.88(10) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.50(10) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.56(10) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.01(10) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C8 C13 H13A 109.1 . . ?
C8 C13 H13B 109.1 . . ?
C12 C13 C8 112.71(9) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 N1 117.85(10) . . ?
C19 C14 N1 119.04(10) . . ?
C19 C14 C15 122.06(10) . . ?
C14 C15 C20 122.82(10) . . ?
C16 C15 C14 117.70(11) . . ?
C16 C15 C20 119.48(10) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.32(11) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.95(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.08(12) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C23 120.90(10) . . ?
C18 C19 C14 117.74(11) . . ?
C18 C19 C23 121.31(10) . . ?
C15 C20 H20 108.0 . . ?
C15 C20 C21 110.54(10) . . ?
C15 C20 C22 111.20(10) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.96(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 107.7 . . ?
C19 C23 C24 113.04(10) . . ?
C19 C23 C25 110.59(10) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 110.03(10) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 119.13(10) . . ?
C31 C26 N2 118.69(10) . . ?
C31 C26 C27 122.10(10) . . ?
C26 C27 C32 120.60(10) . . ?
C28 C27 C26 117.60(10) . . ?
C28 C27 C32 121.70(10) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.11(11) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.12(11) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.11(11) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C35 122.58(10) . . ?
C30 C31 C26 117.74(11) . . ?
C30 C31 C35 119.66(10) . . ?
C27 C32 H32 108.0 . . ?
C27 C32 C33 113.75(10) . . ?
C27 C32 C34 109.77(10) . . ?
C33 C32 H32 108.0 . . ?
C33 C32 C34 109.11(10) . . ?
C34 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 108.1 . . ?
C31 C35 C36 113.11(11) . . ?
C31 C35 C37 109.73(11) . . ?
C36 C35 H35 108.1 . . ?
C36 C35 C37 109.43(11) . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C43 120.99(11) . . ?
C43 C38 H38 119.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.52(11) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.34(11) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.03(11) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.58(11) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C4 121.80(10) . . ?
C38 C43 C42 117.51(10) . . ?
C42 C43 C4 120.68(10) . . ?
C45 C44 N3 118.23(10) . . ?
C49 C44 N3 120.73(10) . . ?
C49 C44 C45 121.04(10) . . ?
C44 C45 C50 122.62(10) . . ?
C46 C45 C44 118.18(11) . . ?
C46 C45 C50 119.12(11) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.25(12) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.95(11) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.47(12) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C53 123.95(10) . . ?
C48 C49 C44 118.02(11) . . ?
C48 C49 C53 117.95(11) . . ?
C45 C50 H50 107.7 . . ?
C45 C50 C51 113.21(11) . . ?
C45 C50 C52 110.37(11) . . ?
C51 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C52 C50 C51 109.95(11) . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 108.4 . . ?
C49 C53 C54 112.59(10) . . ?
C49 C53 C57 109.85(10) . . ?
C54 C53 H53 108.4 . . ?
C54 C53 C57 109.22(11) . . ?
C57 C53 H53 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6 C55 H55A 109.5 . . ?
C6 C55 H55B 109.5 . . ?
C6 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C6 C56 H56A 109.5 . . ?
C6 C56 H56B 109.5 . . ?
C6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
P1 C4 C43 C38 136.27(9) . . . . ?
P1 C4 C43 C42 -42.16(13) . . . . ?
P1 C5 C8 C7 -159.01(9) . . . . ?
P1 C5 C8 C9 -40.93(14) . . . . ?
P1 C5 C8 C13 81.92(13) . . . . ?
N1 C1 C4 P1 -22.54(15) . . . . ?
N1 C1 C4 C43 177.63(10) . . . . ?
N1 C2 C3 N2 -0.91(13) . . . . ?
N1 C14 C15 C16 164.10(10) . . . . ?
N1 C14 C15 C20 -16.89(16) . . . . ?
N1 C14 C19 C18 -165.40(10) . . . . ?
N1 C14 C19 C23 12.08(16) . . . . ?
N2 C1 C4 P1 152.84(9) . . . . ?
N2 C1 C4 C43 -6.99(17) . . . . ?
N2 C26 C27 C28 177.90(10) . . . . ?
N2 C26 C27 C32 -5.70(15) . . . . ?
N2 C26 C31 C30 -179.68(10) . . . . ?
N2 C26 C31 C35 1.90(16) . . . . ?
N3 C5 C8 C7 14.69(10) . . . . ?
N3 C5 C8 C9 132.78(9) . . . . ?
N3 C5 C8 C13 -104.37(10) . . . . ?
N3 C6 C7 C8 29.78(11) . . . . ?
N3 C44 C45 C46 176.23(10) . . . . ?
N3 C44 C45 C50 -7.07(16) . . . . ?
N3 C44 C49 C48 -176.21(10) . . . . ?
N3 C44 C49 C53 7.08(17) . . . . ?
C1 N1 C2 C3 0.98(13) . . . . ?
C1 N1 C14 C15 115.73(13) . . . . ?
C1 N1 C14 C19 -75.73(15) . . . . ?
C1 N2 C3 C2 0.54(13) . . . . ?
C1 N2 C26 C27 -66.52(15) . . . . ?
C1 N2 C26 C31 116.64(12) . . . . ?
C1 C4 C43 C38 -64.19(14) . . . . ?
C1 C4 C43 C42 117.38(12) . . . . ?
C2 N1 C1 N2 -0.62(11) . . . . ?
C2 N1 C1 C4 175.66(11) . . . . ?
C2 N1 C14 C15 -76.11(13) . . . . ?
C2 N1 C14 C19 92.43(13) . . . . ?
C3 N2 C1 N1 0.06(11) . . . . ?
C3 N2 C1 C4 -176.21(11) . . . . ?
C3 N2 C26 C27 101.03(12) . . . . ?
C3 N2 C26 C31 -75.81(13) . . . . ?
C4 P1 C5 N3 166.13(8) . . . . ?
C4 P1 C5 C8 -20.58(12) . . . . ?
C5 P1 C4 C1 155.40(8) . . . . ?
C5 P1 C4 C43 -44.79(10) . . . . ?
C5 N3 C6 C7 -21.41(11) . . . . ?
C5 N3 C6 C55 -141.54(10) . . . . ?
C5 N3 C6 C56 98.95(11) . . . . ?
C5 N3 C44 C45 102.03(12) . . . . ?
C5 N3 C44 C49 -78.55(14) . . . . ?
C5 C8 C9 C10 -179.02(9) . . . . ?
C5 C8 C13 C12 -177.71(10) . . . . ?
C6 N3 C5 P1 179.42(7) . . . . ?
C6 N3 C5 C8 4.29(12) . . . . ?
C6 N3 C44 C45 -84.01(13) . . . . ?
C6 N3 C44 C49 95.41(13) . . . . ?
C6 C7 C8 C5 -28.06(11) . . . . ?
C6 C7 C8 C9 -144.66(9) . . . . ?
C6 C7 C8 C13 94.86(10) . . . . ?
C7 C8 C9 C10 -67.20(12) . . . . ?
C7 C8 C13 C12 67.85(12) . . . . ?
C8 C9 C10 C11 -56.22(14) . . . . ?
C9 C8 C13 C12 -54.40(12) . . . . ?
C9 C10 C11 C12 55.78(14) . . . . ?
C10 C11 C12 C13 -55.89(13) . . . . ?
C11 C12 C13 C8 56.57(13) . . . . ?
C13 C8 C9 C10 54.10(12) . . . . ?
C14 N1 C1 N2 168.12(10) . . . . ?
C14 N1 C1 C4 -15.61(19) . . . . ?
C14 N1 C2 C3 -169.70(10) . . . . ?
C14 C15 C16 C17 1.93(18) . . . . ?
C14 C15 C20 C21 -120.63(12) . . . . ?
C14 C15 C20 C22 115.66(13) . . . . ?
C14 C19 C23 C24 150.67(11) . . . . ?
C14 C19 C23 C25 -85.45(14) . . . . ?
C15 C14 C19 C18 2.64(17) . . . . ?
C15 C14 C19 C23 -179.89(11) . . . . ?
C15 C16 C17 C18 1.5(2) . . . . ?
C16 C15 C20 C21 58.37(14) . . . . ?
C16 C15 C20 C22 -65.35(15) . . . . ?
C16 C17 C18 C19 -3.1(2) . . . . ?
C17 C18 C19 C14 0.99(19) . . . . ?
C17 C18 C19 C23 -176.48(12) . . . . ?
C18 C19 C23 C24 -31.95(16) . . . . ?
C18 C19 C23 C25 91.94(14) . . . . ?
C19 C14 C15 C16 -4.07(17) . . . . ?
C19 C14 C15 C20 174.94(11) . . . . ?
C20 C15 C16 C17 -177.11(12) . . . . ?
C26 N2 C1 N1 168.57(10) . . . . ?
C26 N2 C1 C4 -7.70(18) . . . . ?
C26 N2 C3 C2 -169.21(10) . . . . ?
C26 C27 C28 C29 3.07(16) . . . . ?
C26 C27 C32 C33 160.10(10) . . . . ?
C26 C27 C32 C34 -77.33(13) . . . . ?
C26 C31 C35 C36 -129.84(12) . . . . ?
C26 C31 C35 C37 107.66(13) . . . . ?
C27 C26 C31 C30 3.58(16) . . . . ?
C27 C26 C31 C35 -174.84(11) . . . . ?
C27 C28 C29 C30 0.91(18) . . . . ?
C28 C27 C32 C33 -23.65(15) . . . . ?
C28 C27 C32 C34 98.92(13) . . . . ?
C28 C29 C30 C31 -2.82(17) . . . . ?
C29 C30 C31 C26 0.60(17) . . . . ?
C29 C30 C31 C35 179.07(11) . . . . ?
C30 C31 C35 C36 51.76(16) . . . . ?
C30 C31 C35 C37 -70.73(14) . . . . ?
C31 C26 C27 C28 -5.37(16) . . . . ?
C31 C26 C27 C32 171.03(10) . . . . ?
C32 C27 C28 C29 -173.29(11) . . . . ?
C38 C39 C40 C41 0.95(18) . . . . ?
C39 C38 C43 C4 -179.99(10) . . . . ?
C39 C38 C43 C42 -1.51(16) . . . . ?
C39 C40 C41 C42 -1.20(17) . . . . ?
C40 C41 C42 C43 0.08(17) . . . . ?
C41 C42 C43 C4 179.75(10) . . . . ?
C41 C42 C43 C38 1.26(16) . . . . ?
C43 C38 C39 C40 0.43(18) . . . . ?
C44 N3 C5 P1 -6.22(13) . . . . ?
C44 N3 C5 C8 178.65(9) . . . . ?
C44 N3 C6 C7 164.12(9) . . . . ?
C44 N3 C6 C55 44.00(14) . . . . ?
C44 N3 C6 C56 -75.51(12) . . . . ?
C44 C45 C46 C47 0.95(18) . . . . ?
C44 C45 C50 C51 134.78(12) . . . . ?
C44 C45 C50 C52 -101.50(13) . . . . ?
C44 C49 C53 C54 -119.71(13) . . . . ?
C44 C49 C53 C57 118.33(12) . . . . ?
C45 C44 C49 C48 3.19(17) . . . . ?
C45 C44 C49 C53 -173.52(11) . . . . ?
C45 C46 C47 C48 1.2(2) . . . . ?
C46 C45 C50 C51 -48.55(16) . . . . ?
C46 C45 C50 C52 75.18(14) . . . . ?
C46 C47 C48 C49 -1.23(19) . . . . ?
C47 C48 C49 C44 -0.96(18) . . . . ?
C47 C48 C49 C53 175.95(11) . . . . ?
C48 C49 C53 C54 63.58(15) . . . . ?
C48 C49 C53 C57 -58.38(14) . . . . ?
C49 C44 C45 C46 -3.19(17) . . . . ?
C49 C44 C45 C50 173.51(11) . . . . ?
C50 C45 C46 C47 -175.87(12) . . . . ?
C55 C6 C7 C8 151.01(9) . . . . ?
C56 C6 C7 C8 -87.79(11) . . . . ?

_olex2_date_sample_data_collection 2019-08-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.777
_oxdiff_exptl_absorpt_empirical_full_min 0.249
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1949892'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
beate.neumann@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl4 Ga1), C54 H72 N3 P'
_chemical_formula_sum            'C54 H72 Cl8 Ga2 N3 P'
_chemical_formula_weight         1217.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H72 Cl8 Ga2 N3 P'
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'
Ga Ga -1.2846 0.7763 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.13916(17)
_cell_length_b                   18.90210(13)
_cell_length_c                   26.08922(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11904.01(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    108311
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4020
_cell_measurement_theta_min      2.9260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 5 0.0837
-2 2 -5 0.0837
5 1 -1 0.0761
-4 5 5 0.1456
-5 -1 1 0.1134
-2 -5 -2 0.1345
1 -2 -5 0.1730
-5 -1 -5 0.1157
0 1 -5 0.1078
-1 -1 5 0.1138
-4 -4 5 0.0887

_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9718 -1.9863 5.0132 0.3499 0.0788 0.0327
-1.9718 1.9863 -5.0132 -0.3499 -0.0788 -0.0327
5.0102 0.9919 -0.9800 0.0503 -0.2042 0.2604
-4.0198 5.0026 4.9629 0.0751 -0.2772 -0.4854
-5.0102 -0.9919 0.9800 -0.0503 0.2042 -0.2604
-1.9996 -4.9917 -1.9918 -0.0623 0.4283 0.0913
1.0231 -2.0070 -4.9864 -0.2033 0.1360 0.2408
-4.9790 -1.0048 -5.0171 -0.3676 0.2225 -0.1040
0.0277 0.9871 -5.0008 -0.2828 -0.0585 0.1015
-1.0284 -0.9863 4.9962 0.2585 0.0852 -0.1541
-4.0355 -3.9774 4.9923 0.2408 0.3866 -0.2254

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            220917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.871
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00    4.50    --  -38.50  38.00  30.00   92
  2  ω    -92.00  -2.00   1.00    4.50    --  -38.50 125.00  30.00   90
  3  ω   -116.00  -5.00   1.00    4.50    --  -38.50 -19.00-150.00  111
  4  ω    -59.00  33.00   1.00    4.50    --  -38.50  38.00 -60.00   92
  5  ω    -64.00  30.00   1.00    4.50    --  -38.50  57.00-150.00   94
  6  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 -90.00  101
  7  ω     18.00 111.00   1.00    4.50    --   42.89  57.00  60.00   93
  8  ω     13.00 114.00   1.00    4.50    --   42.89  77.00  90.00  101
  9  ω     22.00 114.00   1.00    4.50    --   42.89  38.00 -60.00   92
 10  ω     13.00 114.00   1.00    4.50    --   42.89  77.00-150.00  101
 11  ω     22.00 114.00   1.00    4.50    --   42.89  38.00  60.00   92
 12  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 -30.00  101
 13  ω     13.00 114.00   1.00    4.50    --   42.89  77.00  30.00  101
 14  ω     13.00 114.00   1.00    4.50    --   42.89  77.00 150.00  101
 15  ω     23.00  97.00   1.00    4.50    --   42.89-125.00 -60.00   74
 16  ω     82.00 178.00   1.00   17.50    --  111.00  74.00   8.40   96
 17  ω     83.00 178.00   1.00   17.50    --  111.00  70.00 125.09   95
 18  ω     84.00 178.00   1.00   17.50    --  111.00  64.00 110.32   94
 19  ω     83.00 178.00   1.00   17.50    --  111.00  69.00  -2.26   95
 20  ω     41.00 118.00   1.00   17.50    --  111.00-125.00   0.00   77
 21  ω     84.00 178.00   1.00   17.50    --  111.00  65.00 146.61   94
 22  ω     81.00 178.00   1.00   17.50    --  111.00  77.00  30.00   97
 23  ω     85.00 178.00   1.00   17.50    --  111.00  61.00   0.00   93
 24  ω     81.00 178.00   1.00   17.50    --  111.00  77.00-120.00   97
 25  ω     41.00 118.00   1.00   17.50    --  111.00-125.00  60.00   77
 26  ω     31.00 110.00   1.00   17.50    --  111.00 -94.00  60.00   79
 27  ω     81.00 178.00   1.00   17.50    --  111.00  77.00 -30.00   97
 28  ω     83.00 178.00   1.00   17.50    --  111.00  67.00  91.75   95
 29  ω     87.00 178.00   1.00   17.50    --  111.00  51.00  78.52   91
 30  ω     40.00 141.00   1.00   17.50    --  111.00 -77.00  90.00  101
 31  ω     81.00 178.00   1.00   17.50    --  111.00  77.00  60.00   97
 32  ω     85.00 178.00   1.00   17.50    --  111.00  61.00-150.00   93
 33  ω     81.00 178.00   1.00   17.50    --  111.00  77.00 150.00   97
 34  ω     84.00 116.00   1.00   17.50    --  111.00  65.00 -59.94   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240441000
_diffrn_orient_matrix_UB_12      -0.0183275000
_diffrn_orient_matrix_UB_13      0.0530738000
_diffrn_orient_matrix_UB_21      -0.0267311000
_diffrn_orient_matrix_UB_22      -0.0738777000
_diffrn_orient_matrix_UB_23      -0.0030308000
_diffrn_orient_matrix_UB_31      0.0527079000
_diffrn_orient_matrix_UB_32      -0.0291312000
_diffrn_orient_matrix_UB_33      -0.0257460000
_diffrn_oxdiff_digest_frames     
;
019273a6e4b4457d42a2e5b88a3944337b032597384
;
_diffrn_oxdiff_digest_hkl        
;
010d96ab57956881693c726fcba756e7001dd8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11792
_reflns_number_total             12495
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.495
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12495
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.067
_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)+(0.0616P)²+22.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          
'Disorder of Ga1, Cl2 to Cl4 over three sites. The occupation  factors were added up to one (76:13:11).  Disorder of Ga2, Cl6 to Cl8 over two sites (92:8). Bond lengths and anisotropic displacement parameters were restrained to give reasonable values.'
_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
 Ga1B-Cl1 \\sim Ga1A-Cl1 \\sim Ga1C-Cl1 \\sim Ga1B-Cl4B \\sim Ga1A-Cl4A \\sim
Ga1C-Cl4C \\sim Ga1C-
 Cl2C \\sim Ga1A-Cl2A \\sim Ga1B-Cl2B \\sim Ga1C-Cl3C \\sim Ga1A-Cl3A \\sim
Ga1B-Cl3B
 with sigma of 0.02
 Ga2B-Cl8B \\sim Ga2A-Cl8A \\sim Ga2A-Cl5 \\sim Ga2B-Cl5 \\sim Ga2B-Cl6B \\sim
Ga2A-Cl6A \\sim Ga2B-
 Cl7B \\sim Ga2A-Cl7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ga1C) = Uanis(Ga1A) = Uanis(Ga1B)
Uanis(Cl2C) = Uanis(Cl2A) = Uanis(Cl2B)
Uanis(Cl3C) = Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4C) = Uanis(Cl4B)
Uanis(Cl6B) = Uanis(Cl6A)
Uanis(Cl7A) = Uanis(Cl7B)
Uanis(Cl8B) = Uanis(Cl8A)
Uanis(Ga2A) = Uanis(Ga2B)
4. Others
 1*[Sof(Ga1A)+Sof(Cl2A)+Sof(Cl3A)+Sof(Cl4A)]+1*[Sof(Ga1B)+Sof(Cl2B)+Sof(Cl3B)+
 Sof(Cl4B)]+1*[Sof(Ga1C)+Sof(Cl2C)+Sof(Cl3C)+Sof(Cl4C)]=1 with esd of 0
 Sof(Ga1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Sof(Ga1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=FVAR(2)
 Sof(Ga1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(Cl4C)=FVAR(3)
 Sof(Ga2B)=Sof(Cl6B)=Sof(Cl7B)=Sof(Cl8B)=1-FVAR(4)
 Sof(Ga2A)=Sof(Cl6A)=Sof(Cl7A)=Sof(Cl8A)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ga1A Ga 0.79209(4) 0.49362(5) 0.64289(4) 0.0262(2) Uani 0.7645(19) 1 d D . P A
1
Ga1B Ga 0.7965(3) 0.4787(4) 0.6425(3) 0.0262(2) Uani 0.1270(18) 1 d D . P A 2
Ga1C Ga 0.79701(13) 0.5298(2) 0.64638(13) 0.0262(2) Uani 0.1085(9) 1 d D . P A
3
Cl1 Cl 0.87531(3) 0.52350(4) 0.61683(3) 0.04013(16) Uani 1 1 d D . . . .
Cl2A Cl 0.76324(5) 0.56567(8) 0.70068(5) 0.0646(4) Uani 0.7645(19) 1 d D . P A
1
Cl2B Cl 0.7858(3) 0.5236(6) 0.7173(3) 0.0646(4) Uani 0.1270(18) 1 d D . P A 2
Cl2C Cl 0.7749(3) 0.6280(5) 0.6726(3) 0.0646(4) Uani 0.1085(9) 1 d D . P A 3
Cl3A Cl 0.79513(5) 0.38640(9) 0.67499(7) 0.0601(5) Uani 0.7645(19) 1 d D . P A
1
Cl3B Cl 0.7990(4) 0.3685(5) 0.6544(5) 0.0601(5) Uani 0.1270(18) 1 d D . P A 2
Cl3C Cl 0.8016(3) 0.4382(5) 0.6983(4) 0.0601(5) Uani 0.1085(9) 1 d D . P A 3
Cl4A Cl 0.73392(8) 0.49536(19) 0.57999(11) 0.0422(5) Uani 0.7645(19) 1 d D . P
A 1
Cl4B Cl 0.7444(7) 0.4913(13) 0.5771(8) 0.0422(5) Uani 0.1270(18) 1 d D . P A 2
Cl4C Cl 0.7283(4) 0.4934(5) 0.6019(3) 0.0422(5) Uani 0.1085(9) 1 d D . P A 3
Ga2A Ga 0.41432(3) 0.34879(4) 0.63097(2) 0.02445(12) Uani 0.917(2) 1 d D . P B
1
Ga2B Ga 0.4041(3) 0.3535(5) 0.6241(3) 0.02445(12) Uani 0.083(2) 1 d D . P B 2
Cl5 Cl 0.45729(4) 0.43818(4) 0.59770(3) 0.0484(2) Uani 1 1 d D . . . .
Cl6A Cl 0.36493(4) 0.29680(9) 0.57281(4) 0.0638(4) Uani 0.917(2) 1 d D . P B 1
Cl6B Cl 0.3490(5) 0.3444(10) 0.5619(4) 0.0638(4) Uani 0.083(2) 1 d D . P B 2
Cl7A Cl 0.47690(5) 0.27525(6) 0.65866(4) 0.0515(3) Uani 0.917(2) 1 d D . P B 1
Cl7B Cl 0.4527(5) 0.2589(6) 0.6409(5) 0.0515(3) Uani 0.083(2) 1 d D . P B 2
Cl8A Cl 0.36174(4) 0.38621(6) 0.69273(3) 0.0309(2) Uani 0.917(2) 1 d D . P B 1
Cl8B Cl 0.3507(6) 0.3935(8) 0.6830(5) 0.0309(2) Uani 0.083(2) 1 d D . P B 2
P1 P 0.39173(2) 0.78401(3) 0.60953(2) 0.01625(11) Uani 1 1 d . . . . .
N1 N 0.46904(7) 0.87812(9) 0.68849(7) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.53300(7) 0.79975(9) 0.67296(7) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.32295(7) 0.68771(10) 0.56485(8) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.47770(8) 0.81174(11) 0.67102(8) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.51926(9) 0.90725(12) 0.70253(9) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.524767 0.952048 0.716368 0.026 Uiso 1 1 calc R . . . .
C3 C 0.55907(9) 0.85859(12) 0.69246(9) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.596932 0.863994 0.697742 0.024 Uiso 1 1 calc R . . . .
C4 C 0.41709(9) 0.91733(11) 0.68799(8) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.38199(10) 0.91293(11) 0.73070(9) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.33132(10) 0.94798(13) 0.72710(9) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.306277 0.945194 0.754116 0.028 Uiso 1 1 calc R . . . .
C7 C 0.31770(10) 0.98692(13) 0.68385(10) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.283199 1.008628 0.681693 0.031 Uiso 1 1 calc R . . . .
C8 C 0.35506(10) 0.99378(13) 0.64380(9) 0.0240(5) Uani 1 1 d . . . . .
H8 H 0.345871 1.021782 0.615748 0.029 Uiso 1 1 calc R . . . .
C9 C 0.40623(9) 0.95939(12) 0.64483(9) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.39787(10) 0.87628(12) 0.78029(9) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.432725 0.850895 0.774563 0.028 Uiso 1 1 calc R . . . .
C11 C 0.40760(15) 0.93143(16) 0.82238(11) 0.0401(7) Uani 1 1 d . . . . .
H11A H 0.419659 0.908144 0.853117 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.373733 0.956423 0.829003 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.435515 0.964264 0.811378 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.35438(12) 0.82266(15) 0.79784(11) 0.0334(6) Uani 1 1 d . . . . .
H12A H 0.347609 0.789234 0.770853 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.320585 0.846931 0.806039 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.367637 0.798161 0.827646 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.44882(10) 0.97311(12) 0.60268(9) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.478760 0.938569 0.606825 0.028 Uiso 1 1 calc R . . . .
C14 C 0.47381(11) 1.04694(14) 0.60948(11) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.489065 1.051147 0.643322 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.445476 1.081979 0.604785 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.502579 1.053991 0.584585 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.42575(12) 0.96498(14) 0.54837(10) 0.0308(5) Uani 1 1 d . . . . .
H15A H 0.411628 0.917890 0.543961 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.454731 0.973420 0.523924 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.396424 0.998513 0.543151 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.56151(8) 0.74215(11) 0.64670(8) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.58436(9) 0.68660(11) 0.67505(9) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.61074(9) 0.63309(12) 0.64746(9) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.626321 0.595138 0.664979 0.026 Uiso 1 1 calc R . . . .
C19 C 0.61417(9) 0.63537(12) 0.59452(9) 0.0223(5) Uani 1 1 d . . . . .
H19 H 0.630587 0.598181 0.576803 0.027 Uiso 1 1 calc R . . . .
C20 C 0.59323(9) 0.69287(13) 0.56778(9) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.596676 0.694385 0.532292 0.027 Uiso 1 1 calc R . . . .
C21 C 0.56709(9) 0.74843(12) 0.59326(9) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.58493(10) 0.68501(13) 0.73315(9) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.557719 0.719331 0.745742 0.027 Uiso 1 1 calc R . . . .
C23 C 0.64236(11) 0.70705(15) 0.75248(11) 0.0337(6) Uani 1 1 d . . . . .
H23A H 0.669517 0.673770 0.740598 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.642356 0.707865 0.789269 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.651164 0.753315 0.739672 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.56988(12) 0.61211(14) 0.75435(11) 0.0323(6) Uani 1 1 d . . . . .
H24A H 0.536439 0.595730 0.738360 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.564372 0.615331 0.790715 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.599389 0.579480 0.747284 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.55128(10) 0.81440(13) 0.56337(9) 0.0235(5) Uani 1 1 d . . . . .
H25 H 0.530928 0.845943 0.586479 0.028 Uiso 1 1 calc R . . . .
C26 C 0.60441(13) 0.85266(16) 0.54636(13) 0.0395(7) Uani 1 1 d . . . . .
H26A H 0.628615 0.858319 0.575268 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.595059 0.898318 0.532761 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.622723 0.825236 0.520437 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.51485(11) 0.79975(15) 0.51715(10) 0.0324(6) Uani 1 1 d . . . . .
H27A H 0.534725 0.770888 0.493099 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.504838 0.843675 0.501160 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.481944 0.775440 0.527954 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.43525(8) 0.75877(11) 0.65695(8) 0.0145(4) Uani 1 1 d . . . . .
C29 C 0.43544(9) 0.69267(11) 0.68726(9) 0.0171(4) Uani 1 1 d . . . . .
C30 C 0.43960(10) 0.69642(12) 0.74082(9) 0.0217(4) Uani 1 1 d . . . . .
H30 H 0.449717 0.738726 0.756422 0.026 Uiso 1 1 calc R . . . .
C31 C 0.42867(11) 0.63724(14) 0.77061(10) 0.0290(5) Uani 1 1 d . . . . .
H31 H 0.429643 0.640451 0.806173 0.035 Uiso 1 1 calc R . . . .
C32 C 0.41634(11) 0.57346(14) 0.74729(11) 0.0313(6) Uani 1 1 d . . . . .
H32 H 0.407234 0.534398 0.767257 0.038 Uiso 1 1 calc R . . . .
C33 C 0.41744(10) 0.56735(13) 0.69439(11) 0.0288(5) Uani 1 1 d . . . . .
H33 H 0.412238 0.523446 0.679033 0.035 Uiso 1 1 calc R . . . .
C34 C 0.42636(9) 0.62715(12) 0.66422(10) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.426261 0.623322 0.628684 0.026 Uiso 1 1 calc R . . . .
C35 C 0.33506(9) 0.71697(11) 0.60830(9) 0.0183(4) Uani 1 1 d . . . . .
C36 C 0.28802(9) 0.70914(13) 0.64744(10) 0.0233(5) Uani 1 1 d . . . . .
C37 C 0.24353(10) 0.67114(14) 0.61495(11) 0.0278(5) Uani 1 1 d . . . . .
H37A H 0.225353 0.634857 0.635165 0.033 Uiso 1 1 calc R . . . .
H37B H 0.215747 0.704712 0.603544 0.033 Uiso 1 1 calc R . . . .
C38 C 0.27253(10) 0.63789(13) 0.56885(11) 0.0265(5) Uani 1 1 d . . . . .
C39 C 0.26961(10) 0.78515(14) 0.66134(11) 0.0287(5) Uani 1 1 d . . . . .
H39A H 0.298312 0.807958 0.680731 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.236325 0.783238 0.681428 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.262784 0.811428 0.630494 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.30075(10) 0.66850(15) 0.69655(10) 0.0299(5) Uani 1 1 d . . . . .
H40A H 0.310578 0.620663 0.688187 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.268649 0.668489 0.718269 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.331040 0.690779 0.714102 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.23856(11) 0.63847(16) 0.51990(12) 0.0363(6) Uani 1 1 d . . . . .
H41A H 0.222515 0.684480 0.515141 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.209614 0.603800 0.522303 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.262051 0.627508 0.491293 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.29333(10) 0.56289(13) 0.57997(12) 0.0309(6) Uani 1 1 d . . . . .
H42A H 0.311987 0.544647 0.550284 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.262462 0.532963 0.588221 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.318589 0.564045 0.608385 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.35020(9) 0.70837(12) 0.51671(9) 0.0215(4) Uani 1 1 d . . . . .
C44 C 0.39429(10) 0.66891(13) 0.49652(9) 0.0230(5) Uani 1 1 d . . . . .
C45 C 0.42010(11) 0.69479(15) 0.45237(10) 0.0303(5) Uani 1 1 d . . . . .
H45 H 0.449073 0.669414 0.437744 0.036 Uiso 1 1 calc R . . . .
C46 C 0.40315(12) 0.75769(16) 0.43010(10) 0.0349(6) Uani 1 1 d . . . . .
H46 H 0.421721 0.775160 0.401549 0.042 Uiso 1 1 calc R . . . .
C47 C 0.35867(12) 0.79459(15) 0.45018(11) 0.0345(6) Uani 1 1 d . . . . .
H47 H 0.347537 0.836430 0.434508 0.041 Uiso 1 1 calc R . . . .
C48 C 0.33015(10) 0.77082(13) 0.49320(10) 0.0263(5) Uani 1 1 d . . . . .
C49 C 0.41550(9) 0.60045(12) 0.51966(9) 0.0225(5) Uani 1 1 d . . . . .
H49 H 0.394676 0.591335 0.551218 0.027 Uiso 1 1 calc R . . . .
C50 C 0.47697(10) 0.60633(14) 0.53354(10) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.498322 0.613271 0.502904 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.488752 0.563648 0.550230 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.482362 0.645773 0.556178 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.40542(11) 0.53863(14) 0.48284(11) 0.0309(5) Uani 1 1 d . . . . .
H51A H 0.366921 0.537080 0.473666 0.046 Uiso 1 1 calc GR . . . .
H51B H 0.415609 0.495083 0.499267 0.046 Uiso 1 1 calc GR . . . .
H51C H 0.427396 0.544976 0.452523 0.046 Uiso 1 1 calc GR . . . .
C52 C 0.27842(11) 0.81050(14) 0.51046(12) 0.0333(6) Uani 1 1 d . . . . .
H52 H 0.261297 0.783968 0.538578 0.040 Uiso 1 1 calc R . . . .
C53 C 0.29107(13) 0.88553(15) 0.52950(14) 0.0408(7) Uani 1 1 d . . . . .
H53A H 0.315268 0.883097 0.558644 0.061 Uiso 1 1 calc GR . . . .
H53B H 0.257158 0.908504 0.539126 0.061 Uiso 1 1 calc GR . . . .
H53C H 0.308691 0.911972 0.502645 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.23686(13) 0.81432(17) 0.46591(14) 0.0473(8) Uani 1 1 d . . . . .
H54A H 0.251838 0.843250 0.439027 0.071 Uiso 1 1 calc GR . . . .
H54B H 0.202738 0.834557 0.477849 0.071 Uiso 1 1 calc GR . . . .
H54C H 0.230036 0.767554 0.453027 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1A Cl1 2.1948(13) . ?
Ga1A Cl2A 2.1476(13) . ?
Ga1A Cl3A 2.1940(15) . ?
Ga1A Cl4A 2.160(2) . ?
Ga1B Cl1 2.188(8) . ?
Ga1B Cl2B 2.143(9) . ?
Ga1B Cl3B 2.107(10) . ?
Ga1B Cl4B 2.131(13) . ?
Ga1C Cl1 2.045(3) . ?
Ga1C Cl2C 2.049(8) . ?
Ga1C Cl3C 2.201(7) . ?
Ga1C Cl4C 2.138(8) . ?
Ga2A Cl5 2.1643(9) . ?
Ga2A Cl6A 2.1655(10) . ?
Ga2A Cl7A 2.1762(10) . ?
Ga2A Cl8A 2.1698(10) . ?
Ga2B Cl5 2.164(8) . ?
Ga2B Cl6B 2.105(10) . ?
Ga2B Cl7B 2.184(10) . ?
Ga2B Cl8B 2.143(12) . ?
P1 C28 1.692(2) . ?
P1 C35 1.865(2) . ?
N1 C1 1.351(3) . ?
N1 C2 1.381(3) . ?
N1 C4 1.457(3) . ?
N2 C1 1.355(3) . ?
N2 C3 1.375(3) . ?
N2 C16 1.459(3) . ?
N3 C35 1.295(3) . ?
N3 C38 1.542(3) . ?
N3 C43 1.471(3) . ?
C1 C28 1.479(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 C13 1.527(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.532(4) . ?
C10 C12 1.529(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.531(3) . ?
C13 C15 1.530(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.398(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.516(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 C25 1.520(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.533(3) . ?
C22 C24 1.529(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.538(4) . ?
C25 C27 1.518(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.479(3) . ?
C29 C30 1.403(3) . ?
C29 C34 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.534(3) . ?
C36 C37 1.545(3) . ?
C36 C39 1.547(3) . ?
C36 C40 1.525(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.527(4) . ?
C38 C41 1.518(4) . ?
C38 C42 1.532(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.402(3) . ?
C43 C48 1.415(3) . ?
C44 C45 1.398(4) . ?
C44 C49 1.517(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(4) . ?
C48 C52 1.525(4) . ?
C49 H49 0.9800 . ?
C49 C50 1.531(3) . ?
C49 C51 1.532(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.533(4) . ?
C52 C54 1.537(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2A Ga1A Cl1 110.55(6) . . ?
Cl2A Ga1A Cl3A 109.19(8) . . ?
Cl2A Ga1A Cl4A 108.23(8) . . ?
Cl3A Ga1A Cl1 108.98(5) . . ?
Cl4A Ga1A Cl1 110.84(9) . . ?
Cl4A Ga1A Cl3A 109.01(12) . . ?
Cl2B Ga1B Cl1 103.3(4) . . ?
Cl3B Ga1B Cl1 113.8(4) . . ?
Cl3B Ga1B Cl2B 105.1(6) . . ?
Cl3B Ga1B Cl4B 104.3(8) . . ?
Cl4B Ga1B Cl1 103.0(7) . . ?
Cl4B Ga1B Cl2B 127.8(7) . . ?
Cl1 Ga1C Cl2C 114.8(3) . . ?
Cl1 Ga1C Cl3C 98.0(2) . . ?
Cl1 Ga1C Cl4C 119.6(3) . . ?
Cl2C Ga1C Cl3C 121.3(5) . . ?
Cl2C Ga1C Cl4C 105.7(4) . . ?
Cl4C Ga1C Cl3C 96.9(4) . . ?
Cl5 Ga2A Cl6A 109.70(5) . . ?
Cl5 Ga2A Cl7A 107.41(4) . . ?
Cl5 Ga2A Cl8A 108.89(5) . . ?
Cl6A Ga2A Cl7A 108.95(6) . . ?
Cl6A Ga2A Cl8A 110.26(4) . . ?
Cl8A Ga2A Cl7A 111.58(4) . . ?
Cl5 Ga2B Cl7B 110.5(5) . . ?
Cl6B Ga2B Cl5 101.0(5) . . ?
Cl6B Ga2B Cl7B 115.3(8) . . ?
Cl6B Ga2B Cl8B 101.6(6) . . ?
Cl8B Ga2B Cl5 108.9(6) . . ?
Cl8B Ga2B Cl7B 117.9(6) . . ?
C28 P1 C35 106.05(10) . . ?
C1 N1 C2 108.91(18) . . ?
C1 N1 C4 127.06(18) . . ?
C2 N1 C4 123.72(18) . . ?
C1 N2 C3 109.23(18) . . ?
C1 N2 C16 124.88(18) . . ?
C3 N2 C16 124.15(18) . . ?
C35 N3 C38 112.3(2) . . ?
C35 N3 C43 122.23(19) . . ?
C43 N3 C38 124.95(19) . . ?
N1 C1 N2 107.16(18) . . ?
N1 C1 C28 127.25(18) . . ?
N2 C1 C28 125.36(18) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.47(19) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.22(19) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N1 118.88(19) . . ?
C5 C4 C9 123.9(2) . . ?
C9 C4 N1 117.15(19) . . ?
C4 C5 C10 123.5(2) . . ?
C6 C5 C4 116.6(2) . . ?
C6 C5 C10 119.7(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 123.2(2) . . ?
C8 C9 C4 116.4(2) . . ?
C8 C9 C13 120.2(2) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 109.8(2) . . ?
C5 C10 C12 112.6(2) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 110.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 109.7(2) . . ?
C9 C13 C15 113.9(2) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.89(19) . . ?
C17 C16 C21 123.4(2) . . ?
C21 C16 N2 116.61(18) . . ?
C16 C17 C22 123.2(2) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C22 119.8(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 123.7(2) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 119.2(2) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C23 109.4(2) . . ?
C17 C22 C24 112.2(2) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 109.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 108.9(2) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 C21 113.8(2) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.9(2) . . ?
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 . . ?
C1 C28 P1 114.89(15) . . ?
C29 C28 P1 129.15(16) . . ?
C29 C28 C1 115.93(18) . . ?
C30 C29 C28 119.4(2) . . ?
C34 C29 C28 121.3(2) . . ?
C34 C29 C30 119.1(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.1(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N3 C35 P1 118.09(17) . . ?
N3 C35 C36 111.99(19) . . ?
C36 C35 P1 126.65(17) . . ?
C35 C36 C37 101.2(2) . . ?
C35 C36 C39 106.19(19) . . ?
C37 C36 C39 111.1(2) . . ?
C40 C36 C35 117.29(19) . . ?
C40 C36 C37 111.5(2) . . ?
C40 C36 C39 109.2(2) . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.74(19) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 N3 99.43(18) . . ?
C37 C38 C42 112.5(2) . . ?
C41 C38 N3 111.4(2) . . ?
C41 C38 C37 114.3(2) . . ?
C41 C38 C42 110.1(2) . . ?
C42 C38 N3 108.62(18) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C44 C43 N3 121.3(2) . . ?
C44 C43 C48 122.7(2) . . ?
C48 C43 N3 116.0(2) . . ?
C43 C44 C49 124.1(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C49 118.4(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C52 124.2(2) . . ?
C47 C48 C43 116.7(2) . . ?
C47 C48 C52 119.0(2) . . ?
C44 C49 H49 108.1 . . ?
C44 C49 C50 111.0(2) . . ?
C44 C49 C51 110.3(2) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C51 111.0(2) . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.3 . . ?
C48 C52 C53 112.8(2) . . ?
C48 C52 C54 109.5(3) . . ?
C53 C52 H52 108.3 . . ?
C53 C52 C54 109.4(2) . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
P1 C28 C29 C30 -131.6(2) . . . . ?
P1 C28 C29 C34 42.3(3) . . . . ?
P1 C35 C36 C37 156.03(17) . . . . ?
P1 C35 C36 C39 39.9(3) . . . . ?
P1 C35 C36 C40 -82.4(3) . . . . ?
N1 C1 C28 P1 59.6(3) . . . . ?
N1 C1 C28 C29 -118.4(2) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
N1 C4 C5 C6 -176.3(2) . . . . ?
N1 C4 C5 C10 7.3(3) . . . . ?
N1 C4 C9 C8 176.9(2) . . . . ?
N1 C4 C9 C13 -8.2(3) . . . . ?
N2 C1 C28 P1 -126.77(19) . . . . ?
N2 C1 C28 C29 55.3(3) . . . . ?
N2 C16 C17 C18 179.63(19) . . . . ?
N2 C16 C17 C22 -4.6(3) . . . . ?
N2 C16 C21 C20 -178.66(19) . . . . ?
N2 C16 C21 C25 7.2(3) . . . . ?
N3 C35 C36 C37 -2.9(2) . . . . ?
N3 C35 C36 C39 -119.1(2) . . . . ?
N3 C35 C36 C40 118.6(2) . . . . ?
N3 C43 C44 C45 -176.0(2) . . . . ?
N3 C43 C44 C49 3.9(3) . . . . ?
N3 C43 C48 C47 174.4(2) . . . . ?
N3 C43 C48 C52 -8.7(3) . . . . ?
C1 N1 C2 C3 1.3(3) . . . . ?
C1 N1 C4 C5 91.3(3) . . . . ?
C1 N1 C4 C9 -90.8(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C16 C17 -110.5(2) . . . . ?
C1 N2 C16 C21 73.1(3) . . . . ?
C1 C28 C29 C30 45.9(3) . . . . ?
C1 C28 C29 C34 -140.2(2) . . . . ?
C2 N1 C1 N2 -1.3(2) . . . . ?
C2 N1 C1 C28 173.3(2) . . . . ?
C2 N1 C4 C5 -95.9(3) . . . . ?
C2 N1 C4 C9 82.1(3) . . . . ?
C3 N2 C1 N1 0.9(2) . . . . ?
C3 N2 C1 C28 -173.9(2) . . . . ?
C3 N2 C16 C17 86.1(3) . . . . ?
C3 N2 C16 C21 -90.2(3) . . . . ?
C4 N1 C1 N2 172.36(19) . . . . ?
C4 N1 C1 C28 -13.0(3) . . . . ?
C4 N1 C2 C3 -172.6(2) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C4 C5 C10 C11 108.5(3) . . . . ?
C4 C5 C10 C12 -128.6(2) . . . . ?
C4 C9 C13 C14 -102.1(3) . . . . ?
C4 C9 C13 C15 134.1(2) . . . . ?
C5 C4 C9 C8 -5.3(3) . . . . ?
C5 C4 C9 C13 169.7(2) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C6 C5 C10 C11 -67.8(3) . . . . ?
C6 C5 C10 C12 55.1(3) . . . . ?
C6 C7 C8 C9 2.8(4) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C7 C8 C9 C13 -174.4(2) . . . . ?
C8 C9 C13 C14 72.7(3) . . . . ?
C8 C9 C13 C15 -51.1(3) . . . . ?
C9 C4 C5 C6 5.9(3) . . . . ?
C9 C4 C5 C10 -170.5(2) . . . . ?
C10 C5 C6 C7 174.5(2) . . . . ?
C16 N2 C1 N1 -164.60(18) . . . . ?
C16 N2 C1 C28 20.7(3) . . . . ?
C16 N2 C3 C2 165.5(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C16 C17 C22 C23 -100.6(2) . . . . ?
C16 C17 C22 C24 137.2(2) . . . . ?
C16 C21 C25 C26 106.7(3) . . . . ?
C16 C21 C25 C27 -130.4(2) . . . . ?
C17 C16 C21 C20 5.1(3) . . . . ?
C17 C16 C21 C25 -169.0(2) . . . . ?
C17 C18 C19 C20 2.7(4) . . . . ?
C18 C17 C22 C23 75.1(3) . . . . ?
C18 C17 C22 C24 -47.2(3) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C16 -2.0(3) . . . . ?
C19 C20 C21 C25 172.4(2) . . . . ?
C20 C21 C25 C26 -67.3(3) . . . . ?
C20 C21 C25 C27 55.7(3) . . . . ?
C21 C16 C17 C18 -4.3(3) . . . . ?
C21 C16 C17 C22 171.5(2) . . . . ?
C22 C17 C18 C19 -175.7(2) . . . . ?
C28 P1 C35 N3 -128.68(17) . . . . ?
C28 P1 C35 C36 73.5(2) . . . . ?
C28 C29 C30 C31 166.9(2) . . . . ?
C28 C29 C34 C33 -169.2(2) . . . . ?
C29 C30 C31 C32 3.2(4) . . . . ?
C30 C29 C34 C33 4.8(3) . . . . ?
C30 C31 C32 C33 3.2(4) . . . . ?
C31 C32 C33 C34 -5.5(4) . . . . ?
C32 C33 C34 C29 1.5(4) . . . . ?
C34 C29 C30 C31 -7.1(3) . . . . ?
C35 P1 C28 C1 -169.13(15) . . . . ?
C35 P1 C28 C29 8.4(2) . . . . ?
C35 N3 C38 C37 25.5(2) . . . . ?
C35 N3 C38 C41 146.4(2) . . . . ?
C35 N3 C38 C42 -92.2(2) . . . . ?
C35 N3 C43 C44 98.6(3) . . . . ?
C35 N3 C43 C48 -79.9(3) . . . . ?
C35 C36 C37 C38 19.1(2) . . . . ?
C36 C37 C38 N3 -25.9(2) . . . . ?
C36 C37 C38 C41 -144.7(2) . . . . ?
C36 C37 C38 C42 88.8(2) . . . . ?
C38 N3 C35 P1 -175.57(15) . . . . ?
C38 N3 C35 C36 -14.6(3) . . . . ?
C38 N3 C43 C44 -90.2(3) . . . . ?
C38 N3 C43 C48 91.4(3) . . . . ?
C39 C36 C37 C38 131.5(2) . . . . ?
C40 C36 C37 C38 -106.4(2) . . . . ?
C43 N3 C35 P1 -3.3(3) . . . . ?
C43 N3 C35 C36 157.64(19) . . . . ?
C43 N3 C38 C37 -146.5(2) . . . . ?
C43 N3 C38 C41 -25.6(3) . . . . ?
C43 N3 C38 C42 95.8(3) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C43 C44 C49 C50 -121.7(2) . . . . ?
C43 C44 C49 C51 114.8(3) . . . . ?
C43 C48 C52 C53 116.9(3) . . . . ?
C43 C48 C52 C54 -121.1(3) . . . . ?
C44 C43 C48 C47 -4.0(3) . . . . ?
C44 C43 C48 C52 172.8(2) . . . . ?
C44 C45 C46 C47 -2.6(4) . . . . ?
C45 C44 C49 C50 58.1(3) . . . . ?
C45 C44 C49 C51 -65.3(3) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C43 2.4(4) . . . . ?
C46 C47 C48 C52 -174.6(2) . . . . ?
C47 C48 C52 C53 -66.3(3) . . . . ?
C47 C48 C52 C54 55.7(3) . . . . ?
C48 C43 C44 C45 2.4(3) . . . . ?
C48 C43 C44 C49 -177.8(2) . . . . ?
C49 C44 C45 C46 -178.8(2) . . . . ?

_olex2_date_sample_data_collection 2019-06-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.643
_oxdiff_exptl_absorpt_empirical_full_min 0.444
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1949890'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 N3 P, Cl4 Ga'
_chemical_formula_sum            'C54 H72 Cl4 Ga N3 P'
_chemical_formula_weight         1005.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H92 Cl4 Ga N3 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5123(2)
_cell_length_b                   12.8811(2)
_cell_length_c                   37.2397(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.7240(10)
_cell_angle_gamma                90
_cell_volume                     5472.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60415
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.7800
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -16 -16 0.1601
-6 4 49 0.1651
5 -2 -1 0.1254
1 5 5 0.1595
0 1 -1 0.0842
4 -9 43 0.1251
-1 0 1 0.1030
4 -15 -30 0.1378
1 0 -1 0.1471
0 1 2 0.1608
5 -14 27 0.1054
-4 -1 -48 0.2102
-1 -1 2 0.1210

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.231
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0774 -16.4149 -16.1841 0.1213 0.1267 -0.9845
-6.3382 4.3142 49.0311 0.8194 -0.2901 0.4944
5.0101 -2.0128 -1.0026 -0.0522 0.3239 0.0202
1.0092 5.0136 5.0644 -0.0315 -0.0514 0.2962
0.0014 1.0042 -0.9944 -0.0364 -0.0283 0.0360
3.7160 -8.5193 42.7814 0.8197 0.5639 0.1007
-1.0026 0.0006 0.9996 0.0317 -0.0521 -0.0148
3.6062 -14.7310 -29.6881 -0.2514 0.4640 -0.8494
1.0026 -0.0006 -0.9996 -0.0317 0.0521 0.0148
0.0013 1.0023 2.0155 0.0133 -0.0179 0.0637
4.5846 -14.1188 27.2715 0.6620 0.6980 -0.2732
-4.3572 -0.6396 -48.1927 -0.7170 -0.3904 -0.5775
-1.0039 -1.0036 1.9941 0.0681 -0.0238 -0.0507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            120621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.788
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  12.00   1.00   81.50    --  -17.14 -77.00 -90.00   99
  2  ω     17.00  91.00   1.00   81.50    --   17.14-154.00-127.09   74
  3  ω     -8.00  82.00   1.00   81.50    --   17.14  57.00-150.00   90
  4  ω     -4.00  83.00   1.00   81.50    --   17.14  38.00 120.00   87
  5  ω     -4.00  88.00   1.00   81.50    --   17.14  38.00  30.00   92
  6  ω    -53.00  28.00   1.00   81.50    --   17.14 -38.00 -60.00   81
  7  ω      6.00  75.00   1.00   81.50    --   17.14-131.00 -95.76   69
  8  ω    -47.00  47.00   1.00   81.50    --   17.14 -77.00  60.00   94
  9  ω     47.00  74.00   1.00   81.50    --   17.14-130.00  42.13   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0151221000
_diffrn_orient_matrix_UB_12      -0.0199088000
_diffrn_orient_matrix_UB_13      0.0165089000
_diffrn_orient_matrix_UB_21      0.0553588000
_diffrn_orient_matrix_UB_22      -0.0248448000
_diffrn_orient_matrix_UB_23      0.0034246000
_diffrn_orient_matrix_UB_31      0.0239389000
_diffrn_orient_matrix_UB_32      0.0449363000
_diffrn_orient_matrix_UB_33      0.0092232000
_diffrn_oxdiff_digest_frames     
;
017d6918fea4acc13ab1afa85533e8547500476707a
;
_diffrn_oxdiff_digest_hkl        
;
015b83f5ac0d0b8e089321f4f3e997e0cac464
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16638
_reflns_number_total             19071
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         19071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+4.9843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ga1 Ga 0.05768(2) 0.81961(2) 0.36582(2) 0.02175(5) Uani 1 1 d . . . . .
Cl1 Cl 0.14558(5) 0.96763(4) 0.37522(2) 0.04142(13) Uani 1 1 d . . . . .
Cl2 Cl 0.05929(5) 0.73241(4) 0.41583(2) 0.03149(10) Uani 1 1 d . . . . .
Cl3 Cl -0.12335(4) 0.84917(4) 0.34206(2) 0.03105(10) Uani 1 1 d . . . . .
Cl4 Cl 0.14075(5) 0.72449(4) 0.32808(2) 0.03523(11) Uani 1 1 d . . . . .
P1 P 0.67177(4) 0.27822(3) 0.39116(2) 0.01609(8) Uani 1 1 d . . . . .
N1 N 0.72492(12) 0.51327(11) 0.37233(4) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.85566(11) 0.47333(10) 0.33717(4) 0.0141(2) Uani 1 1 d . . . . .
N3 N 0.58825(12) 0.09438(11) 0.40846(4) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.76517(13) 0.43196(12) 0.35352(4) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.79015(15) 0.60186(13) 0.36787(5) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.780050 0.666698 0.377991 0.023 Uiso 1 1 calc R . . . .
C3 C 0.87055(15) 0.57693(12) 0.34628(5) 0.0180(3) Uani 1 1 d . . . . .
H3 H 0.926233 0.621436 0.338814 0.022 Uiso 1 1 calc R . . . .
C4 C 0.62087(15) 0.52472(13) 0.39013(5) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.51465(15) 0.54727(14) 0.36862(5) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.42045(17) 0.57728(16) 0.38648(6) 0.0282(4) Uani 1 1 d . . . . .
H6 H 0.348229 0.592001 0.373071 0.034 Uiso 1 1 calc R . . . .
C7 C 0.43375(18) 0.58528(16) 0.42391(6) 0.0322(4) Uani 1 1 d . . . . .
H7 H 0.370611 0.606079 0.435355 0.039 Uiso 1 1 calc R . . . .
C8 C 0.53978(18) 0.56268(16) 0.44440(6) 0.0298(4) Uani 1 1 d . . . . .
H8 H 0.546749 0.568031 0.469500 0.036 Uiso 1 1 calc R . . . .
C9 C 0.63720(16) 0.53181(14) 0.42809(5) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.50224(17) 0.54600(17) 0.32747(5) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.566340 0.503992 0.320338 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5144(2) 0.6563(2) 0.31281(7) 0.0460(6) Uani 1 1 d . . . . .
H11A H 0.453762 0.699631 0.320056 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.507399 0.654297 0.286841 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.589623 0.684077 0.322376 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.38648(19) 0.49763(18) 0.31028(6) 0.0357(5) Uani 1 1 d . . . . .
H12A H 0.376441 0.431241 0.321174 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.387743 0.488923 0.284737 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.322663 0.542385 0.314169 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.75441(18) 0.51019(16) 0.45084(5) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.806487 0.479703 0.434925 0.033 Uiso 1 1 calc R . . . .
C14 C 0.8115(2) 0.61102(19) 0.46668(7) 0.0404(5) Uani 1 1 d . . . . .
H14A H 0.819044 0.658958 0.447390 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.887696 0.595852 0.479455 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.763454 0.641221 0.483087 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.7428(2) 0.43222(19) 0.48129(6) 0.0384(5) Uani 1 1 d . . . . .
H15A H 0.694709 0.461495 0.497866 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.819064 0.416847 0.493954 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.707297 0.369520 0.471092 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.93162(13) 0.42943(12) 0.31290(4) 0.0149(3) Uani 1 1 d . . . . .
C17 C 0.90662(15) 0.45540(12) 0.27600(4) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.98730(16) 0.42337(13) 0.25342(5) 0.0222(3) Uani 1 1 d . . . . .
H18 H 0.972902 0.437722 0.228750 0.027 Uiso 1 1 calc R . . . .
C19 C 1.08829(17) 0.37064(14) 0.26713(5) 0.0244(4) Uani 1 1 d . . . . .
H19 H 1.141823 0.351447 0.251732 0.029 Uiso 1 1 calc R . . . .
C20 C 1.11019(15) 0.34627(13) 0.30358(5) 0.0222(3) Uani 1 1 d . . . . .
H20 H 1.177905 0.309870 0.312296 0.027 Uiso 1 1 calc R . . . .
C21 C 1.03221(14) 0.37541(12) 0.32764(5) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.79933(16) 0.51751(13) 0.26073(5) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.742582 0.513949 0.278094 0.024 Uiso 1 1 calc R . . . .
C23 C 0.83102(18) 0.63199(14) 0.25606(6) 0.0274(4) Uani 1 1 d . . . . .
H23A H 0.867671 0.659171 0.278794 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.761111 0.670806 0.248091 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.884113 0.637601 0.238354 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.7399(2) 0.47543(15) 0.22430(5) 0.0293(4) Uani 1 1 d . . . . .
H24A H 0.787829 0.490640 0.205754 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.664626 0.507654 0.218329 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.730182 0.401655 0.226006 0.044 Uiso 1 1 calc GR . . . .
C25 C 1.05742(15) 0.35183(14) 0.36787(5) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.982216 0.339459 0.376729 0.025 Uiso 1 1 calc R . . . .
C26 C 1.11623(19) 0.44467(16) 0.38887(6) 0.0325(4) Uani 1 1 d . . . . .
H26A H 1.191192 0.457448 0.381136 0.049 Uiso 1 1 calc GR . . . .
H26B H 1.126648 0.429568 0.414346 0.049 Uiso 1 1 calc GR . . . .
H26C H 1.067625 0.505048 0.384260 0.049 Uiso 1 1 calc GR . . . .
C27 C 1.13333(17) 0.25490(16) 0.37628(6) 0.0285(4) Uani 1 1 d . . . . .
H27A H 1.099355 0.197727 0.362013 0.043 Uiso 1 1 calc GR . . . .
H27B H 1.137355 0.238247 0.401541 0.043 Uiso 1 1 calc GR . . . .
H27C H 1.210848 0.267976 0.370543 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.72762(13) 0.32591(12) 0.35268(4) 0.0142(3) Uani 1 1 d . . . . .
C29 C 0.76452(14) 0.25921(12) 0.32377(4) 0.0147(3) Uani 1 1 d . . . . .
C30 C 0.72170(15) 0.27665(13) 0.28734(4) 0.0174(3) Uani 1 1 d . . . . .
H30 H 0.667982 0.329717 0.281109 0.021 Uiso 1 1 calc R . . . .
C31 C 0.75890(16) 0.21509(13) 0.26028(5) 0.0204(3) Uani 1 1 d . . . . .
H31 H 0.729178 0.226775 0.236142 0.024 Uiso 1 1 calc R . . . .
C32 C 0.84001(16) 0.13653(13) 0.26918(5) 0.0226(3) Uani 1 1 d . . . . .
H32 H 0.865806 0.096403 0.251053 0.027 Uiso 1 1 calc R . . . .
C33 C 0.88259(15) 0.11803(14) 0.30536(5) 0.0219(3) Uani 1 1 d . . . . .
H33 H 0.936724 0.065201 0.311451 0.026 Uiso 1 1 calc R . . . .
C34 C 0.84441(14) 0.17833(13) 0.33244(5) 0.0186(3) Uani 1 1 d . . . . .
H34 H 0.872309 0.164732 0.356584 0.022 Uiso 1 1 calc R . . . .
C35 C 0.60224(13) 0.15630(12) 0.38015(4) 0.0154(3) Uani 1 1 d . . . . .
C36 C 0.53013(14) 0.11143(13) 0.34563(4) 0.0163(3) Uani 1 1 d . . . . .
C37 C 0.45199(15) 0.03164(14) 0.36231(5) 0.0204(3) Uani 1 1 d . . . . .
H37A H 0.379263 0.063774 0.366936 0.024 Uiso 1 1 calc R . . . .
H37B H 0.433580 -0.026439 0.345949 0.024 Uiso 1 1 calc R . . . .
C38 C 0.52250(15) -0.00508(14) 0.39775(5) 0.0202(3) Uani 1 1 d . . . . .
C39 C 0.45581(15) 0.19850(14) 0.32604(5) 0.0218(3) Uani 1 1 d . . . . .
H39A H 0.410666 0.231591 0.342665 0.033 Uiso 1 1 calc GR . . . .
H39B H 0.403938 0.169733 0.306190 0.033 Uiso 1 1 calc GR . . . .
H39C H 0.506327 0.248663 0.317000 0.033 Uiso 1 1 calc GR . . . .
C40 C 0.60063(16) 0.05586(14) 0.31877(5) 0.0213(3) Uani 1 1 d . . . . .
H40A H 0.631600 0.106443 0.303676 0.032 Uiso 1 1 calc GR . . . .
H40B H 0.550101 0.009020 0.303931 0.032 Uiso 1 1 calc GR . . . .
H40C H 0.663979 0.017621 0.332037 0.032 Uiso 1 1 calc GR . . . .
C41 C 0.44485(18) -0.04105(16) 0.42551(5) 0.0284(4) Uani 1 1 d . . . . .
H41A H 0.491174 -0.047077 0.448856 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.411199 -0.107305 0.418368 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.383365 0.008631 0.426766 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.60918(18) -0.09317(15) 0.39330(6) 0.0284(4) Uani 1 1 d . . . . .
H42A H 0.666607 -0.069494 0.378720 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.567581 -0.151339 0.381708 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.647561 -0.113783 0.416703 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.62953(14) 0.12157(13) 0.44571(4) 0.0173(3) Uani 1 1 d . . . . .
C44 C 0.55048(14) 0.17066(13) 0.46607(4) 0.0188(3) Uani 1 1 d . . . . .
C45 C 0.59103(16) 0.19625(14) 0.50202(5) 0.0221(3) Uani 1 1 d . . . . .
H45 H 0.540619 0.228787 0.516008 0.027 Uiso 1 1 calc R . . . .
C46 C 0.70489(16) 0.17414(15) 0.51728(5) 0.0245(4) Uani 1 1 d . . . . .
H46 H 0.729917 0.190983 0.541360 0.029 Uiso 1 1 calc R . . . .
C47 C 0.78114(16) 0.12704(15) 0.49666(5) 0.0236(3) Uani 1 1 d . . . . .
H47 H 0.857497 0.112977 0.507104 0.028 Uiso 1 1 calc R . . . .
C48 C 0.74615(15) 0.10003(14) 0.46046(4) 0.0197(3) Uani 1 1 d . . . . .
C49 C 0.42593(15) 0.20172(14) 0.45070(5) 0.0212(3) Uani 1 1 d . . . . .
H49 H 0.407585 0.170158 0.426663 0.025 Uiso 1 1 calc R . . . .
C50 C 0.41642(17) 0.31965(15) 0.44630(5) 0.0265(4) Uani 1 1 d . . . . .
H50A H 0.437858 0.352334 0.469413 0.040 Uiso 1 1 calc GR . . . .
H50B H 0.337247 0.337960 0.436992 0.040 Uiso 1 1 calc GR . . . .
H50C H 0.468176 0.342647 0.429750 0.040 Uiso 1 1 calc GR . . . .
C51 C 0.33578(17) 0.16191(18) 0.47464(5) 0.0301(4) Uani 1 1 d . . . . .
H51A H 0.347115 0.088864 0.478873 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.257921 0.173962 0.462553 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.346238 0.198133 0.497372 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.83575(16) 0.05179(16) 0.43903(5) 0.0252(4) Uani 1 1 d . . . . .
H52 H 0.797923 0.039915 0.414186 0.030 Uiso 1 1 calc R . . . .
C53 C 0.94017(17) 0.12524(19) 0.43755(6) 0.0330(4) Uani 1 1 d . . . . .
H53A H 0.912321 0.190845 0.427627 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.992925 0.095358 0.422516 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.980511 0.135398 0.461572 0.049 Uiso 1 1 calc GR . . . .
C54 C 0.87885(19) -0.05329(18) 0.45526(6) 0.0347(5) Uani 1 1 d . . . . .
H54A H 0.917060 -0.043129 0.479550 0.052 Uiso 1 1 calc GR . . . .
H54B H 0.933171 -0.083266 0.440785 0.052 Uiso 1 1 calc GR . . . .
H54C H 0.813223 -0.099098 0.455601 0.052 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1648(5) . ?
Ga1 Cl2 2.1729(5) . ?
Ga1 Cl3 2.1853(5) . ?
Ga1 Cl4 2.1800(5) . ?
P1 C28 1.7581(15) . ?
P1 C35 1.7852(17) . ?
N1 C1 1.375(2) . ?
N1 C2 1.388(2) . ?
N1 C4 1.452(2) . ?
N2 C1 1.3823(19) . ?
N2 C3 1.382(2) . ?
N2 C16 1.4539(19) . ?
N3 C35 1.349(2) . ?
N3 C38 1.514(2) . ?
N3 C43 1.447(2) . ?
C1 C28 1.432(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(2) . ?
C4 C9 1.404(2) . ?
C5 C6 1.401(2) . ?
C5 C10 1.520(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(2) . ?
C9 C13 1.519(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.536(3) . ?
C10 C12 1.531(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.537(3) . ?
C13 C15 1.534(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.406(2) . ?
C16 C21 1.398(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.517(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(2) . ?
C21 C25 1.518(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.535(2) . ?
C22 C24 1.534(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.536(3) . ?
C25 C27 1.532(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.484(2) . ?
C29 C30 1.398(2) . ?
C29 C34 1.398(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.546(2) . ?
C36 C37 1.550(2) . ?
C36 C39 1.534(2) . ?
C36 C40 1.546(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(2) . ?
C38 C41 1.527(2) . ?
C38 C42 1.535(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.410(2) . ?
C43 C48 1.408(2) . ?
C44 C45 1.397(2) . ?
C44 C49 1.524(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(2) . ?
C48 C52 1.519(2) . ?
C49 H49 0.9800 . ?
C49 C50 1.530(3) . ?
C49 C51 1.544(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.537(3) . ?
C52 C54 1.537(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 Cl2 111.52(2) . . ?
Cl1 Ga1 Cl3 108.16(2) . . ?
Cl1 Ga1 Cl4 111.29(2) . . ?
Cl2 Ga1 Cl3 109.57(2) . . ?
Cl2 Ga1 Cl4 107.94(2) . . ?
Cl4 Ga1 Cl3 108.30(2) . . ?
C28 P1 C35 108.79(7) . . ?
C1 N1 C2 109.92(13) . . ?
C1 N1 C4 131.69(13) . . ?
C2 N1 C4 117.62(13) . . ?
C1 N2 C16 132.51(13) . . ?
C3 N2 C1 109.88(13) . . ?
C3 N2 C16 117.60(13) . . ?
C35 N3 C38 113.73(13) . . ?
C35 N3 C43 123.20(14) . . ?
C43 N3 C38 123.06(13) . . ?
N1 C1 N2 104.85(13) . . ?
N1 C1 C28 128.06(14) . . ?
N2 C1 C28 126.98(14) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.59(14) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.76(14) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N1 118.09(15) . . ?
C5 C4 C9 123.45(15) . . ?
C9 C4 N1 117.34(15) . . ?
C4 C5 C6 117.29(17) . . ?
C4 C5 C10 122.09(15) . . ?
C6 C5 C10 120.52(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.68(19) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.67(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.29(18) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 122.56(15) . . ?
C8 C9 C4 116.60(17) . . ?
C8 C9 C13 120.82(17) . . ?
C5 C10 H10 107.9 . . ?
C5 C10 C11 110.34(18) . . ?
C5 C10 C12 112.60(17) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 110.11(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 111.17(18) . . ?
C9 C13 C15 111.90(17) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.18(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 116.98(14) . . ?
C21 C16 N2 119.01(14) . . ?
C21 C16 C17 123.52(14) . . ?
C16 C17 C22 122.78(14) . . ?
C18 C17 C16 116.93(16) . . ?
C18 C17 C22 120.28(15) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.12(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.46(16) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.24(16) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.73(16) . . ?
C16 C21 C25 121.71(14) . . ?
C20 C21 C25 121.55(15) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C23 110.82(15) . . ?
C17 C22 C24 112.89(15) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 108.88(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.07(15) . . ?
C21 C25 C27 113.13(15) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 109.29(15) . . ?
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 . . ?
C1 C28 P1 117.26(11) . . ?
C1 C28 C29 116.95(13) . . ?
C29 C28 P1 124.11(11) . . ?
C30 C29 C28 120.87(14) . . ?
C30 C29 C34 118.62(15) . . ?
C34 C29 C28 120.50(14) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.50(16) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.31(16) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.66(16) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.15(16) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.74(16) . . ?
C33 C34 H34 119.6 . . ?
N3 C35 P1 115.96(12) . . ?
N3 C35 C36 108.77(13) . . ?
C36 C35 P1 133.95(11) . . ?
C35 C36 C37 100.99(12) . . ?
C35 C36 C40 116.18(13) . . ?
C39 C36 C35 108.97(13) . . ?
C39 C36 C37 111.03(14) . . ?
C39 C36 C40 109.78(14) . . ?
C40 C36 C37 109.61(14) . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 C36 106.36(13) . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
N3 C38 C37 98.89(13) . . ?
N3 C38 C41 113.31(14) . . ?
N3 C38 C42 110.17(14) . . ?
C37 C38 C42 114.41(15) . . ?
C41 C38 C37 112.79(15) . . ?
C41 C38 C42 107.28(15) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C44 C43 N3 118.12(14) . . ?
C48 C43 N3 119.94(15) . . ?
C48 C43 C44 121.93(15) . . ?
C43 C44 C49 123.93(15) . . ?
C45 C44 C43 117.68(15) . . ?
C45 C44 C49 118.32(15) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.34(17) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.92(16) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.52(16) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C52 123.69(15) . . ?
C47 C48 C43 117.59(16) . . ?
C47 C48 C52 118.71(15) . . ?
C44 C49 H49 108.1 . . ?
C44 C49 C50 110.55(15) . . ?
C44 C49 C51 111.56(15) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C51 110.34(15) . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.2 . . ?
C48 C52 C53 110.90(17) . . ?
C48 C52 C54 111.07(15) . . ?
C53 C52 H52 108.2 . . ?
C53 C52 C54 110.09(16) . . ?
C54 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
P1 C28 C29 C30 128.18(14) . . . . ?
P1 C28 C29 C34 -52.7(2) . . . . ?
P1 C35 C36 C37 -152.31(14) . . . . ?
P1 C35 C36 C39 -35.4(2) . . . . ?
P1 C35 C36 C40 89.23(19) . . . . ?
N1 C1 C28 P1 -28.2(2) . . . . ?
N1 C1 C28 C29 165.91(15) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
N1 C4 C5 C6 -168.24(16) . . . . ?
N1 C4 C5 C10 8.1(2) . . . . ?
N1 C4 C9 C8 168.08(16) . . . . ?
N1 C4 C9 C13 -10.4(2) . . . . ?
N2 C1 C28 P1 147.36(14) . . . . ?
N2 C1 C28 C29 -18.5(2) . . . . ?
N2 C16 C17 C18 172.71(14) . . . . ?
N2 C16 C17 C22 -5.8(2) . . . . ?
N2 C16 C21 C20 -172.02(14) . . . . ?
N2 C16 C21 C25 6.5(2) . . . . ?
N3 C35 C36 C37 13.58(17) . . . . ?
N3 C35 C36 C39 130.53(14) . . . . ?
N3 C35 C36 C40 -104.88(16) . . . . ?
N3 C43 C44 C45 179.78(15) . . . . ?
N3 C43 C44 C49 -3.2(2) . . . . ?
N3 C43 C48 C47 -179.42(15) . . . . ?
N3 C43 C48 C52 2.1(3) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C1 N1 C4 C5 -79.7(2) . . . . ?
C1 N1 C4 C9 112.0(2) . . . . ?
C1 N2 C3 C2 -0.55(19) . . . . ?
C1 N2 C16 C17 103.0(2) . . . . ?
C1 N2 C16 C21 -84.7(2) . . . . ?
C1 C28 C29 C30 -67.0(2) . . . . ?
C1 C28 C29 C34 112.06(17) . . . . ?
C2 N1 C1 N2 -0.63(18) . . . . ?
C2 N1 C1 C28 175.73(16) . . . . ?
C2 N1 C4 C5 89.11(19) . . . . ?
C2 N1 C4 C9 -79.2(2) . . . . ?
C3 N2 C1 N1 0.72(17) . . . . ?
C3 N2 C1 C28 -175.69(15) . . . . ?
C3 N2 C16 C17 -75.51(19) . . . . ?
C3 N2 C16 C21 96.71(18) . . . . ?
C4 N1 C1 N2 168.81(16) . . . . ?
C4 N1 C1 C28 -14.8(3) . . . . ?
C4 N1 C2 C3 -170.80(15) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C10 C11 -97.0(2) . . . . ?
C4 C5 C10 C12 139.55(18) . . . . ?
C4 C9 C13 C14 107.7(2) . . . . ?
C4 C9 C13 C15 -128.60(19) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
C5 C4 C9 C13 -178.04(17) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C5 C10 C11 79.3(2) . . . . ?
C6 C5 C10 C12 -44.2(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C7 C8 C9 C13 178.20(19) . . . . ?
C8 C9 C13 C14 -70.7(2) . . . . ?
C8 C9 C13 C15 53.0(2) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C9 C4 C5 C10 175.70(17) . . . . ?
C10 C5 C6 C7 -175.62(19) . . . . ?
C16 N2 C1 N1 -177.92(15) . . . . ?
C16 N2 C1 C28 5.7(3) . . . . ?
C16 N2 C3 C2 178.32(14) . . . . ?
C16 C17 C18 C19 -1.5(2) . . . . ?
C16 C17 C22 C23 99.27(19) . . . . ?
C16 C17 C22 C24 -138.29(17) . . . . ?
C16 C21 C25 C26 -83.4(2) . . . . ?
C16 C21 C25 C27 153.27(16) . . . . ?
C17 C16 C21 C20 -0.3(2) . . . . ?
C17 C16 C21 C25 178.14(15) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C17 C22 C23 -79.2(2) . . . . ?
C18 C17 C22 C24 43.2(2) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C20 C21 C16 0.4(2) . . . . ?
C19 C20 C21 C25 -178.11(16) . . . . ?
C20 C21 C25 C26 95.0(2) . . . . ?
C20 C21 C25 C27 -28.3(2) . . . . ?
C21 C16 C17 C18 0.9(2) . . . . ?
C21 C16 C17 C22 -177.66(15) . . . . ?
C22 C17 C18 C19 177.12(16) . . . . ?
C28 P1 C35 N3 159.59(12) . . . . ?
C28 P1 C35 C36 -35.29(18) . . . . ?
C28 C29 C30 C31 178.52(15) . . . . ?
C28 C29 C34 C33 -177.61(15) . . . . ?
C29 C30 C31 C32 -0.8(2) . . . . ?
C30 C29 C34 C33 1.5(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C29 -1.1(3) . . . . ?
C34 C29 C30 C31 -0.6(2) . . . . ?
C35 P1 C28 C1 167.46(12) . . . . ?
C35 P1 C28 C29 -27.79(15) . . . . ?
C35 N3 C38 C37 -25.75(18) . . . . ?
C35 N3 C38 C41 -145.37(16) . . . . ?
C35 N3 C38 C42 94.45(17) . . . . ?
C35 N3 C43 C44 93.93(19) . . . . ?
C35 N3 C43 C48 -85.3(2) . . . . ?
C35 C36 C37 C38 -29.52(17) . . . . ?
C36 C37 C38 N3 32.92(16) . . . . ?
C36 C37 C38 C41 152.93(15) . . . . ?
C36 C37 C38 C42 -84.09(17) . . . . ?
C38 N3 C35 P1 176.57(11) . . . . ?
C38 N3 C35 C36 7.83(18) . . . . ?
C38 N3 C43 C44 -84.4(2) . . . . ?
C38 N3 C43 C48 96.37(19) . . . . ?
C39 C36 C37 C38 -144.94(15) . . . . ?
C40 C36 C37 C38 93.60(16) . . . . ?
C43 N3 C35 P1 -1.9(2) . . . . ?
C43 N3 C35 C36 -170.66(14) . . . . ?
C43 N3 C38 C37 152.74(15) . . . . ?
C43 N3 C38 C41 33.1(2) . . . . ?
C43 N3 C38 C42 -87.06(18) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C43 C44 C49 C50 -107.51(19) . . . . ?
C43 C44 C49 C51 129.32(18) . . . . ?
C43 C48 C52 C53 118.96(19) . . . . ?
C43 C48 C52 C54 -118.28(19) . . . . ?
C44 C43 C48 C47 1.4(2) . . . . ?
C44 C43 C48 C52 -177.12(16) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C45 C44 C49 C50 69.5(2) . . . . ?
C45 C44 C49 C51 -53.6(2) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C46 C47 C48 C43 -0.6(3) . . . . ?
C46 C47 C48 C52 177.95(17) . . . . ?
C47 C48 C52 C53 -59.5(2) . . . . ?
C47 C48 C52 C54 63.2(2) . . . . ?
C48 C43 C44 C45 -1.0(2) . . . . ?
C48 C43 C44 C49 176.02(16) . . . . ?
C49 C44 C45 C46 -177.33(16) . . . . ?

_olex2_date_sample_data_collection 2019-04-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1949888'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
beate.neumann@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 N3 P'
_chemical_formula_sum            'C54 H72 N3 P'
_chemical_formula_weight         794.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H72 N3 P'
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.56270(10)
_cell_length_b                   15.9337(2)
_cell_length_c                   23.6169(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5540(10)
_cell_angle_gamma                90
_cell_volume                     4718.31(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52810
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3720
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 5 0.1096
0 -4 -5 0.1096
-1 -2 5 0.1415
1 2 -5 0.1415
-1 0 0 0.1836
1 0 0 0.1836
0 -5 -1 0.1587
0 5 1 0.1587
1 -1 -5 0.1064
2 1 5 0.1967
-1 2 -5 0.1298
-2 -1 -5 0.1065
-2 -5 -1 0.1505
3 5 -2 0.1708

_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.219
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0006 4.0039 4.9960 -0.4627 -0.0085 0.2055
-0.0006 -4.0039 -4.9960 0.4627 0.0085 -0.2055
-1.0004 -1.9996 4.9954 -0.2096 0.0564 -0.3271
1.0004 1.9996 -4.9954 0.2096 -0.0564 0.3271
-1.0000 -0.0003 0.0002 -0.0035 0.1219 -0.0152
1.0000 0.0003 -0.0002 0.0035 -0.1219 0.0152
-0.0008 -5.0030 -0.9997 0.2722 -0.0382 -0.4033
0.0008 5.0030 0.9997 -0.2722 0.0382 0.4033
0.9999 -1.0020 -4.9958 0.3379 -0.0849 0.0684
2.0001 1.0028 4.9953 -0.3273 -0.2807 -0.0228
-0.9996 1.9991 -4.9951 0.2025 0.1873 0.2967
-2.0001 -1.0028 -4.9953 0.3273 0.2807 0.0228
-2.0008 -5.0036 -0.9994 0.2651 0.2055 -0.4337
3.0008 5.0028 -1.9980 -0.0866 -0.2995 0.5326

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.717
_diffrn_reflns_theta_min         3.348
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -19.00   1.00    3.00    --  -38.50 -38.00  60.00   66
  2  ω    -51.00  33.00   1.00    3.00    --  -38.50  38.00  30.00   84
  3  ω   -107.00 -19.00   1.00    3.00    --  -38.50 -38.00-150.00   88
  4  ω    -69.00  29.00   1.00    3.00    --  -38.50  88.00-112.00   98
  5  ω    -47.00  30.00   1.00    3.00    --  -38.50  38.00-150.00   77
  6  ω     17.00  80.00   1.00    3.00    --   42.89  77.00 150.00   63
  7  ω      1.00  78.00   1.00    3.00    --   42.89 -99.00  90.00   77
  8  ω     13.00 114.00   1.00    3.00    --   42.89  77.00 -60.00  101
  9  ω     16.00  65.00   1.00    3.00    --   42.89  77.00-150.00   49
 10  ω     85.00 111.00   1.00    3.00    --   42.89  57.00 -90.00   26
 11  ω     16.00  60.00   1.00    3.00    --   42.89  77.00   0.00   44
 12  ω     18.00  64.00   1.00    3.00    --   42.89  57.00 -90.00   46
 13  ω     13.00  78.00   1.00    3.00    --   42.89  77.00  90.00   65
 14  ω     21.00  95.00   1.00    3.00    --   42.89  57.00  60.00   74
 15  ω     40.00  77.00   1.00   11.98    --  111.00 -77.00 -90.00   37
 16  ω     81.00 108.00   1.00   11.98    --  111.00  77.00 -60.00   27
 17  ω     81.00 107.00   1.00   11.98    --  111.00  76.00  86.29   26
 18  ω    113.00 175.00   1.00   11.98    --  111.00  77.00 -30.00   62
 19  ω     85.00 112.00   1.00   11.98    --  111.00  61.00 -60.00   27
 20  ω    119.00 153.00   1.00   11.98    --  111.00  51.00-160.62   34
 21  ω     84.00 111.00   1.00   11.98    --  111.00  64.00 -82.88   27
 22  ω     81.00 177.00   1.00   11.98    --  111.00  77.00  60.00   96
 23  ω     48.00 141.00   1.00   11.98    --  111.00 -77.00  60.00   93
 24  ω     81.00 107.00   1.00   11.98    --  111.00  77.00 -30.00   26
 25  ω     85.00 111.00   1.00   11.98    --  111.00  61.00   0.00   26
 26  ω     85.00 111.00   1.00   11.98    --  111.00  61.00  60.00   26
 27  ω     81.00 108.00   1.00   11.98    --  111.00  77.00-120.00   27
 28  ω     89.00 115.00   1.00   11.98    --  111.00  45.00  90.00   26
 29  ω     85.00 178.00   1.00   11.98    --  111.00  61.00 120.00   93
 30  ω     58.00 117.00   1.00   11.98    --  111.00-125.00  30.00   59
 31  ω     81.00 108.00   1.00   11.98    --  111.00  77.00 120.00   27
 32  ω     82.00 118.00   1.00   11.98    --  111.00-125.00 -60.00   36
 33  ω     86.00 177.00   1.00   11.98    --  111.00  61.00  30.00   91
 34  ω     83.00 178.00   1.00   11.98    --  111.00  68.00-144.88   95
 35  ω     87.00 115.00   1.00   11.98    --  111.00  51.00-160.62   28
 36  ω     85.00 111.00   1.00   11.98    --  111.00  61.00-120.00   26
 37  ω     81.00 176.00   1.00   11.98    --  111.00  77.00 150.00   95
 38  ω     41.00 118.00   1.00   11.98    --  111.00-125.00  90.00   77
 39  ω     85.00 111.00   1.00   11.98    --  111.00  61.00  90.00   26
 40  ω    116.00 178.00   1.00   11.98    --  111.00  77.00 -90.00   62
 41  ω     81.00 108.00   1.00   11.98    --  111.00  77.00   0.00   27
 42  ω    111.00 178.00   1.00   11.98    --  111.00  77.00   0.00   67
 43  ω     84.00 110.00   1.00   11.98    --  111.00  65.00-109.92   26
 44  ω     81.00 110.00   1.00   11.98    --  111.00  77.00  90.00   29
 45  ω    121.00 171.00   1.00   11.98    --  111.00  77.00  90.00   50
 46  ω     85.00 120.00   1.00   11.98    --  111.00  61.00 -30.00   35
 47  ω     81.00 107.00   1.00   11.98    --  111.00  77.00 -90.00   26
 48  ω     83.00 109.00   1.00   11.98    --  111.00  77.00  30.00   26
 49  ω     81.00 107.00   1.00   11.98    --  111.00  77.00-180.00   26
 50  ω     85.00 111.00   1.00   11.98    --  111.00  61.00-180.00   26
 51  ω     85.00 147.00   1.00   11.98    --  111.00  61.00-150.00   62
 52  ω     42.00  93.00   1.00   11.98    --  111.00 -77.00-150.00   51
 53  ω    107.00 141.00   1.00   11.98    --  111.00 -77.00-150.00   34
 54  ω     85.00 111.00   1.00   11.98    --  111.00  61.00 -90.00   26
 55  ω     85.00 125.00   1.00   11.98    --  111.00  61.00 150.00   40
 56  ω    109.00 178.00   1.00   11.98    --  111.00  77.00-120.00   69
 57  ω    114.00 139.00   1.00   11.98    --  111.00 -77.00 -90.00   25
 58  ω     82.00 108.00   1.00   11.98    --  111.00  72.00   0.65   26
 59  ω     85.00 177.00   1.00   11.98    --  111.00  59.00  46.28   92
 60  ω     63.00  64.00   1.00   11.98    --  111.00-125.00-150.00    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035436000
_diffrn_orient_matrix_UB_12      -0.0427493000
_diffrn_orient_matrix_UB_13      -0.0583530000
_diffrn_orient_matrix_UB_21      -0.1218682000
_diffrn_orient_matrix_UB_22      0.0095195000
_diffrn_orient_matrix_UB_23      -0.0093074000
_diffrn_orient_matrix_UB_31      0.0151921000
_diffrn_orient_matrix_UB_32      0.0861936000
_diffrn_orient_matrix_UB_33      -0.0279417000
_diffrn_oxdiff_digest_frames     
;
0180a4d5b456edcbad7a27c7fc6e55b281000283ddf
;
_diffrn_oxdiff_digest_hkl        
;
01c9c8e4428880672235094ca7806e94f101d2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9416
_reflns_number_total             9876
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.030
_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)+(0.0477P)²+1.7295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P 0.71737(2) 0.26153(2) 0.40868(2) 0.01588(7) Uani 1 1 d . . . . .
N1 N 0.70907(7) 0.40828(6) 0.31528(4) 0.01735(17) Uani 1 1 d . . . . .
N2 N 0.54374(7) 0.38351(5) 0.28366(3) 0.01679(17) Uani 1 1 d . . . . .
N3 N 0.76674(7) 0.18389(5) 0.50732(3) 0.01695(17) Uani 1 1 d . . . . .
C1 C 0.61652(7) 0.36664(6) 0.33002(4) 0.01558(19) Uani 1 1 d . . . . .
C2 C 0.69157(8) 0.44810(7) 0.26280(4) 0.0213(2) Uani 1 1 d . . . . .
H2 H 0.741501 0.479205 0.244258 0.026 Uiso 1 1 calc R . . . .
C3 C 0.59131(8) 0.43388(7) 0.24396(4) 0.0212(2) Uani 1 1 d . . . . .
H3 H 0.558570 0.453951 0.210244 0.025 Uiso 1 1 calc R . . . .
C4 C 0.80968(8) 0.42459(6) 0.34584(4) 0.0178(2) Uani 1 1 d . . . . .
C5 C 0.90044(8) 0.38670(7) 0.32528(4) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.99996(8) 0.41761(7) 0.34513(5) 0.0233(2) Uani 1 1 d . . . . .
H6 H 1.061587 0.394875 0.331510 0.028 Uiso 1 1 calc R . . . .
C7 C 1.00799(9) 0.48150(7) 0.38472(5) 0.0258(2) Uani 1 1 d . . . . .
H7 H 1.074722 0.502479 0.396677 0.031 Uiso 1 1 calc R . . . .
C8 C 0.91712(9) 0.51454(7) 0.40674(5) 0.0247(2) Uani 1 1 d . . . . .
H8 H 0.923985 0.555387 0.434863 0.030 Uiso 1 1 calc R . . . .
C9 C 0.81559(8) 0.48756(7) 0.38744(4) 0.0207(2) Uani 1 1 d . . . . .
C10 C 0.89249(9) 0.31386(7) 0.28366(5) 0.0241(2) Uani 1 1 d . . . . .
H10 H 0.817086 0.298300 0.278183 0.029 Uiso 1 1 calc R . . . .
C11 C 0.93092(10) 0.33862(9) 0.22562(5) 0.0332(3) Uani 1 1 d . . . . .
H11A H 0.888994 0.384743 0.210512 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.923294 0.291657 0.200223 0.050 Uiso 1 1 calc GR . . . .
H11C H 1.004547 0.354951 0.229769 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.95340(10) 0.23698(8) 0.30748(5) 0.0303(3) Uani 1 1 d . . . . .
H12A H 1.027850 0.250287 0.312990 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.944157 0.191159 0.281240 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.926338 0.221350 0.343116 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.71489(9) 0.52568(7) 0.40932(5) 0.0249(2) Uani 1 1 d . . . . .
H13 H 0.661461 0.480947 0.410050 0.030 Uiso 1 1 calc R . . . .
C14 C 0.66881(11) 0.59486(8) 0.36982(6) 0.0349(3) Uani 1 1 d . . . . .
H14A H 0.719423 0.639822 0.368287 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.603919 0.615744 0.384020 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.654258 0.572315 0.332450 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.73130(11) 0.56049(8) 0.46959(5) 0.0329(3) Uani 1 1 d . . . . .
H15A H 0.769210 0.520105 0.493311 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.663214 0.571652 0.484347 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.771762 0.611551 0.468942 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.43991(8) 0.34874(7) 0.26973(4) 0.01649(19) Uani 1 1 d . . . . .
C17 C 0.35281(8) 0.40410(7) 0.26634(4) 0.01724(19) Uani 1 1 d . . . . .
C18 C 0.25230(8) 0.37105(7) 0.25069(4) 0.0196(2) Uani 1 1 d . . . . .
H18 H 0.193394 0.406487 0.247627 0.024 Uiso 1 1 calc R . . . .
C19 C 0.23926(8) 0.28635(7) 0.23969(4) 0.0218(2) Uani 1 1 d . . . . .
H19 H 0.171555 0.264913 0.230422 0.026 Uiso 1 1 calc R . . . .
C20 C 0.32690(9) 0.23327(7) 0.24243(4) 0.0214(2) Uani 1 1 d . . . . .
H20 H 0.316931 0.176465 0.234765 0.026 Uiso 1 1 calc R . . . .
C21 C 0.42951(8) 0.26293(7) 0.25638(4) 0.0183(2) Uani 1 1 d . . . . .
C22 C 0.36383(8) 0.49750(7) 0.27852(5) 0.0206(2) Uani 1 1 d . . . . .
H22 H 0.437043 0.507998 0.293619 0.025 Uiso 1 1 calc R . . . .
C23 C 0.34516(10) 0.54839(7) 0.22358(5) 0.0277(2) Uani 1 1 d . . . . .
H23A H 0.393852 0.529953 0.196388 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.356725 0.606872 0.231558 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.273222 0.540151 0.208447 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.28791(9) 0.52756(7) 0.32272(5) 0.0254(2) Uani 1 1 d . . . . .
H24A H 0.215483 0.520651 0.308009 0.038 Uiso 1 1 calc GR . . . .
H24B H 0.301181 0.585733 0.331037 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.299558 0.495092 0.356786 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.52620(9) 0.20542(7) 0.25549(4) 0.0217(2) Uani 1 1 d . . . . .
H25 H 0.571716 0.216451 0.289890 0.026 Uiso 1 1 calc R . . . .
C26 C 0.59157(10) 0.22455(9) 0.20418(5) 0.0333(3) Uani 1 1 d . . . . .
H26A H 0.549581 0.212245 0.169837 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.654803 0.190572 0.206043 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.611200 0.282782 0.204597 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.49797(10) 0.11210(7) 0.25488(5) 0.0293(3) Uani 1 1 d . . . . .
H27A H 0.453983 0.099938 0.285667 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.562198 0.079437 0.259002 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.460004 0.098311 0.219572 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.60194(8) 0.31695(6) 0.37705(4) 0.01601(19) Uani 1 1 d . . . . .
C29 C 0.49250(8) 0.28794(7) 0.38706(4) 0.01694(19) Uani 1 1 d . . . . .
C30 C 0.41044(8) 0.34508(7) 0.39537(4) 0.0198(2) Uani 1 1 d . . . . .
H30 H 0.425443 0.402235 0.396395 0.024 Uiso 1 1 calc R . . . .
C31 C 0.30669(9) 0.31791(8) 0.40211(5) 0.0254(2) Uani 1 1 d . . . . .
H31 H 0.253116 0.356919 0.407341 0.031 Uiso 1 1 calc R . . . .
C32 C 0.28291(9) 0.23303(8) 0.40108(5) 0.0284(3) Uani 1 1 d . . . . .
H32 H 0.213289 0.214940 0.404737 0.034 Uiso 1 1 calc R . . . .
C33 C 0.36384(9) 0.17521(8) 0.39454(5) 0.0259(2) Uani 1 1 d . . . . .
H33 H 0.348626 0.118083 0.394453 0.031 Uiso 1 1 calc R . . . .
C34 C 0.46732(8) 0.20229(7) 0.38812(4) 0.0203(2) Uani 1 1 d . . . . .
H34 H 0.521030 0.162860 0.384442 0.024 Uiso 1 1 calc R . . . .
C35 C 0.69940(8) 0.24174(6) 0.47968(4) 0.01651(19) Uani 1 1 d . . . . .
C36 C 0.62579(8) 0.27686(7) 0.52384(4) 0.0188(2) Uani 1 1 d . . . . .
C37 C 0.68881(9) 0.25341(7) 0.57983(4) 0.0210(2) Uani 1 1 d . . . . .
H37A H 0.737814 0.298144 0.591401 0.025 Uiso 1 1 calc R . . . .
H37B H 0.640355 0.244589 0.609695 0.025 Uiso 1 1 calc R . . . .
C38 C 0.75018(8) 0.17296(7) 0.56906(4) 0.0193(2) Uani 1 1 d . . . . .
C39 C 0.61351(9) 0.37203(7) 0.51930(5) 0.0244(2) Uani 1 1 d . . . . .
H39A H 0.682706 0.397816 0.521968 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.572624 0.392005 0.549566 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.577499 0.386076 0.483519 0.037 Uiso 1 1 calc GR . . . .
C40 C 0.51406(8) 0.23620(8) 0.52166(5) 0.0236(2) Uani 1 1 d . . . . .
H40A H 0.468337 0.263966 0.493473 0.035 Uiso 1 1 calc GR . . . .
H40B H 0.484624 0.241467 0.558049 0.035 Uiso 1 1 calc GR . . . .
H40C H 0.519746 0.177871 0.512117 0.035 Uiso 1 1 calc GR . . . .
C41 C 0.85430(9) 0.16774(7) 0.60603(4) 0.0230(2) Uani 1 1 d . . . . .
H41A H 0.900884 0.127536 0.590106 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.839218 0.150625 0.643675 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.888147 0.221777 0.607513 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.68750(9) 0.09229(7) 0.57979(5) 0.0260(2) Uani 1 1 d . . . . .
H42A H 0.623482 0.091311 0.555398 0.039 Uiso 1 1 calc GR . . . .
H42B H 0.669312 0.090791 0.618667 0.039 Uiso 1 1 calc GR . . . .
H42C H 0.730553 0.044364 0.572025 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.84467(8) 0.13640(6) 0.47871(4) 0.01763(19) Uani 1 1 d . . . . .
C44 C 0.81472(9) 0.06302(7) 0.44827(4) 0.0197(2) Uani 1 1 d . . . . .
C45 C 0.89383(10) 0.01744(7) 0.42299(5) 0.0243(2) Uani 1 1 d . . . . .
H45 H 0.875300 -0.031299 0.403080 0.029 Uiso 1 1 calc R . . . .
C46 C 0.99912(10) 0.04304(7) 0.42685(5) 0.0262(2) Uani 1 1 d . . . . .
H46 H 1.050827 0.011269 0.410184 0.031 Uiso 1 1 calc R . . . .
C47 C 1.02718(9) 0.11598(7) 0.45554(5) 0.0238(2) Uani 1 1 d . . . . .
H47 H 1.098043 0.133224 0.457725 0.029 Uiso 1 1 calc R . . . .
C48 C 0.95135(8) 0.16428(7) 0.48131(4) 0.0194(2) Uani 1 1 d . . . . .
C49 C 0.70005(9) 0.03342(7) 0.43932(5) 0.0236(2) Uani 1 1 d . . . . .
H49 H 0.654055 0.073520 0.457651 0.028 Uiso 1 1 calc R . . . .
C50 C 0.66691(10) 0.03111(8) 0.37575(5) 0.0313(3) Uani 1 1 d . . . . .
H50A H 0.680138 0.084861 0.359222 0.047 Uiso 1 1 calc GR . . . .
H50B H 0.592337 0.018077 0.370580 0.047 Uiso 1 1 calc GR . . . .
H50C H 0.707523 -0.011067 0.357651 0.047 Uiso 1 1 calc GR . . . .
C51 C 0.68319(11) -0.05361(8) 0.46487(6) 0.0334(3) Uani 1 1 d . . . . .
H51A H 0.723337 -0.094426 0.445225 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.608811 -0.067754 0.461078 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.706862 -0.053167 0.504304 0.050 Uiso 1 1 calc GR . . . .
C52 C 0.98644(8) 0.24709(7) 0.50845(4) 0.0206(2) Uani 1 1 d . . . . .
H52 H 0.928440 0.267630 0.530657 0.025 Uiso 1 1 calc R . . . .
C53 C 1.00590(9) 0.31203(7) 0.46264(5) 0.0237(2) Uani 1 1 d . . . . .
H53A H 1.062587 0.293167 0.440336 0.036 Uiso 1 1 calc GR . . . .
H53B H 1.025288 0.364652 0.480191 0.036 Uiso 1 1 calc GR . . . .
H53C H 0.942047 0.319076 0.438618 0.036 Uiso 1 1 calc GR . . . .
C54 C 1.08630(9) 0.23711(7) 0.54870(5) 0.0260(2) Uani 1 1 d . . . . .
H54A H 1.075885 0.191759 0.574535 0.039 Uiso 1 1 calc GR . . . .
H54B H 1.098788 0.288125 0.569692 0.039 Uiso 1 1 calc GR . . . .
H54C H 1.146702 0.225203 0.527035 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C28 1.8183(10) . ?
P1 C35 1.7346(10) . ?
N1 C1 1.4012(12) . ?
N1 C2 1.3975(13) . ?
N1 C4 1.4399(12) . ?
N2 C1 1.4082(12) . ?
N2 C3 1.3963(13) . ?
N2 C16 1.4364(12) . ?
N3 C35 1.3867(13) . ?
N3 C38 1.4959(12) . ?
N3 C43 1.4385(13) . ?
C1 C28 1.3855(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.3291(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.4031(14) . ?
C4 C9 1.4029(15) . ?
C5 C6 1.3973(15) . ?
C5 C10 1.5203(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.3817(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.3873(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3956(15) . ?
C9 C13 1.5223(15) . ?
C10 H10 0.9800 . ?
C10 C11 1.5328(16) . ?
C10 C12 1.5327(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.5341(17) . ?
C13 C15 1.5296(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.4038(14) . ?
C16 C21 1.4075(15) . ?
C17 C18 1.3967(14) . ?
C17 C22 1.5205(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.3822(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.3867(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.3931(15) . ?
C21 C25 1.5229(14) . ?
C22 H22 0.9800 . ?
C22 C23 1.5356(15) . ?
C22 C24 1.5337(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.5358(16) . ?
C25 C27 1.5285(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.4833(13) . ?
C29 C30 1.3982(15) . ?
C29 C34 1.4015(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.3919(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.3849(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.3878(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.3870(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.5413(14) . ?
C36 C37 1.5445(14) . ?
C36 C39 1.5273(15) . ?
C36 C40 1.5439(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.5252(15) . ?
C38 C41 1.5292(14) . ?
C38 C42 1.5367(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.4113(14) . ?
C43 C48 1.4097(14) . ?
C44 C45 1.3947(15) . ?
C44 C49 1.5180(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.3817(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.3801(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.3935(15) . ?
C48 C52 1.5203(15) . ?
C49 H49 0.9800 . ?
C49 C50 1.5334(15) . ?
C49 C51 1.5322(16) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.5276(15) . ?
C52 C54 1.5344(15) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 P1 C28 109.70(5) . . ?
C1 N1 C4 132.61(8) . . ?
C2 N1 C1 110.37(8) . . ?
C2 N1 C4 116.59(8) . . ?
C1 N2 C16 129.87(8) . . ?
C3 N2 C1 110.33(8) . . ?
C3 N2 C16 119.23(8) . . ?
C35 N3 C38 114.74(8) . . ?
C35 N3 C43 122.80(8) . . ?
C43 N3 C38 122.45(8) . . ?
N1 C1 N2 103.01(8) . . ?
C28 C1 N1 128.52(9) . . ?
C28 C1 N2 128.37(9) . . ?
N1 C2 H2 125.9 . . ?
C3 C2 N1 108.25(9) . . ?
C3 C2 H2 125.9 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.02(9) . . ?
C2 C3 H3 126.0 . . ?
C5 C4 N1 117.11(9) . . ?
C9 C4 N1 119.13(9) . . ?
C9 C4 C5 122.76(9) . . ?
C4 C5 C10 122.01(9) . . ?
C6 C5 C4 117.50(10) . . ?
C6 C5 C10 120.49(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.86(10) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.40(10) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.15(11) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 120.94(9) . . ?
C8 C9 C4 117.17(10) . . ?
C8 C9 C13 121.87(10) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 111.72(10) . . ?
C5 C10 C12 111.19(9) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.86(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.5 . . ?
C9 C13 C14 111.75(9) . . ?
C9 C13 C15 113.19(10) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 109.23(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.66(9) . . ?
C17 C16 C21 122.44(9) . . ?
C21 C16 N2 119.76(9) . . ?
C16 C17 C22 122.87(9) . . ?
C18 C17 C16 117.83(9) . . ?
C18 C17 C22 119.29(9) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.83(10) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.15(10) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.63(10) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C25 121.64(9) . . ?
C20 C21 C16 117.01(9) . . ?
C20 C21 C25 121.32(10) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C23 110.47(9) . . ?
C17 C22 C24 112.41(9) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 109.96(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 110.95(9) . . ?
C21 C25 C27 113.62(9) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.71(10) . . ?
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 . . ?
C1 C28 P1 117.72(7) . . ?
C1 C28 C29 118.41(8) . . ?
C29 C28 P1 120.45(7) . . ?
C30 C29 C28 121.21(9) . . ?
C30 C29 C34 117.54(9) . . ?
C34 C29 C28 121.24(9) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.15(10) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.28(11) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.45(10) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.24(11) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.27(10) . . ?
C33 C34 H34 119.4 . . ?
N3 C35 P1 117.62(7) . . ?
N3 C35 C36 107.28(8) . . ?
C36 C35 P1 135.04(8) . . ?
C35 C36 C37 101.20(8) . . ?
C35 C36 C40 114.05(8) . . ?
C39 C36 C35 112.04(9) . . ?
C39 C36 C37 110.15(9) . . ?
C39 C36 C40 109.07(9) . . ?
C40 C36 C37 110.10(9) . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.34(8) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
N3 C38 C37 99.62(8) . . ?
N3 C38 C41 113.40(8) . . ?
N3 C38 C42 111.22(8) . . ?
C37 C38 C41 111.95(9) . . ?
C37 C38 C42 113.95(9) . . ?
C41 C38 C42 106.81(9) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C44 C43 N3 120.49(9) . . ?
C48 C43 N3 119.12(9) . . ?
C48 C43 C44 120.40(9) . . ?
C43 C44 C49 123.30(10) . . ?
C45 C44 C43 118.35(10) . . ?
C45 C44 C49 118.29(10) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.51(10) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.69(10) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.25(10) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C52 122.81(9) . . ?
C47 C48 C43 118.74(10) . . ?
C47 C48 C52 118.38(10) . . ?
C44 C49 H49 108.4 . . ?
C44 C49 C50 109.96(9) . . ?
C44 C49 C51 112.30(9) . . ?
C50 C49 H49 108.4 . . ?
C51 C49 H49 108.4 . . ?
C51 C49 C50 109.15(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.0 . . ?
C48 C52 C53 110.13(9) . . ?
C48 C52 C54 112.07(9) . . ?
C53 C52 H52 108.0 . . ?
C53 C52 C54 110.38(9) . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
P1 C28 C29 C30 140.89(8) . . . . ?
P1 C28 C29 C34 -39.61(12) . . . . ?
P1 C35 C36 C37 -158.21(9) . . . . ?
P1 C35 C36 C39 -40.88(14) . . . . ?
P1 C35 C36 C40 83.62(12) . . . . ?
N1 C1 C28 P1 -28.15(14) . . . . ?
N1 C1 C28 C29 172.60(9) . . . . ?
N1 C2 C3 N2 -1.02(13) . . . . ?
N1 C4 C5 C6 164.47(9) . . . . ?
N1 C4 C5 C10 -16.43(14) . . . . ?
N1 C4 C9 C8 -165.77(9) . . . . ?
N1 C4 C9 C13 12.95(15) . . . . ?
N2 C1 C28 P1 147.63(9) . . . . ?
N2 C1 C28 C29 -11.61(16) . . . . ?
N2 C16 C17 C18 177.60(8) . . . . ?
N2 C16 C17 C22 -1.97(14) . . . . ?
N2 C16 C21 C20 -179.08(9) . . . . ?
N2 C16 C21 C25 -0.82(14) . . . . ?
N3 C35 C36 C37 18.75(10) . . . . ?
N3 C35 C36 C39 136.08(9) . . . . ?
N3 C35 C36 C40 -99.41(10) . . . . ?
N3 C43 C44 C45 -177.68(9) . . . . ?
N3 C43 C44 C49 5.29(15) . . . . ?
N3 C43 C48 C47 177.27(9) . . . . ?
N3 C43 C48 C52 -5.91(14) . . . . ?
C1 N1 C2 C3 0.50(13) . . . . ?
C1 N1 C4 C5 115.15(12) . . . . ?
C1 N1 C4 C9 -75.93(14) . . . . ?
C1 N2 C3 C2 1.20(12) . . . . ?
C1 N2 C16 C17 119.32(11) . . . . ?
C1 N2 C16 C21 -64.91(14) . . . . ?
C1 C28 C29 C30 -60.45(13) . . . . ?
C1 C28 C29 C34 119.05(11) . . . . ?
C2 N1 C1 N2 0.23(11) . . . . ?
C2 N1 C1 C28 176.84(10) . . . . ?
C2 N1 C4 C5 -73.28(12) . . . . ?
C2 N1 C4 C9 95.65(12) . . . . ?
C3 N2 C1 N1 -0.85(11) . . . . ?
C3 N2 C1 C28 -177.47(10) . . . . ?
C3 N2 C16 C17 -70.22(12) . . . . ?
C3 N2 C16 C21 105.56(11) . . . . ?
C4 N1 C1 N2 172.20(10) . . . . ?
C4 N1 C1 C28 -11.19(18) . . . . ?
C4 N1 C2 C3 -172.90(9) . . . . ?
C4 C5 C6 C7 1.78(15) . . . . ?
C4 C5 C10 C11 113.20(11) . . . . ?
C4 C5 C10 C12 -122.35(11) . . . . ?
C4 C9 C13 C14 -82.51(13) . . . . ?
C4 C9 C13 C15 153.68(10) . . . . ?
C5 C4 C9 C8 2.50(15) . . . . ?
C5 C4 C9 C13 -178.79(10) . . . . ?
C5 C6 C7 C8 1.86(17) . . . . ?
C6 C5 C10 C11 -67.73(13) . . . . ?
C6 C5 C10 C12 56.72(13) . . . . ?
C6 C7 C8 C9 -3.48(17) . . . . ?
C7 C8 C9 C4 1.31(16) . . . . ?
C7 C8 C9 C13 -177.39(10) . . . . ?
C8 C9 C13 C14 96.15(13) . . . . ?
C8 C9 C13 C15 -27.67(15) . . . . ?
C9 C4 C5 C6 -4.02(15) . . . . ?
C9 C4 C5 C10 175.08(10) . . . . ?
C10 C5 C6 C7 -177.34(10) . . . . ?
C16 N2 C1 N1 170.28(9) . . . . ?
C16 N2 C1 C28 -6.33(17) . . . . ?
C16 N2 C3 C2 -171.01(9) . . . . ?
C16 C17 C18 C19 0.85(15) . . . . ?
C16 C17 C22 C23 109.90(11) . . . . ?
C16 C17 C22 C24 -126.86(10) . . . . ?
C16 C21 C25 C26 -71.65(13) . . . . ?
C16 C21 C25 C27 165.52(9) . . . . ?
C17 C16 C21 C20 -3.51(15) . . . . ?
C17 C16 C21 C25 174.75(9) . . . . ?
C17 C18 C19 C20 -1.95(16) . . . . ?
C18 C17 C22 C23 -69.66(12) . . . . ?
C18 C17 C22 C24 53.57(13) . . . . ?
C18 C19 C20 C21 0.26(16) . . . . ?
C19 C20 C21 C16 2.38(15) . . . . ?
C19 C20 C21 C25 -175.89(10) . . . . ?
C20 C21 C25 C26 106.54(12) . . . . ?
C20 C21 C25 C27 -16.30(14) . . . . ?
C21 C16 C17 C18 1.94(15) . . . . ?
C21 C16 C17 C22 -177.63(9) . . . . ?
C22 C17 C18 C19 -179.56(9) . . . . ?
C28 P1 C35 N3 165.51(7) . . . . ?
C28 P1 C35 C36 -17.77(11) . . . . ?
C28 C29 C30 C31 176.97(9) . . . . ?
C28 C29 C34 C33 -176.61(9) . . . . ?
C29 C30 C31 C32 0.42(16) . . . . ?
C30 C29 C34 C33 2.91(15) . . . . ?
C30 C31 C32 C33 1.44(17) . . . . ?
C31 C32 C33 C34 -1.10(17) . . . . ?
C32 C33 C34 C29 -1.13(16) . . . . ?
C34 C29 C30 C31 -2.55(14) . . . . ?
C35 P1 C28 C1 154.73(8) . . . . ?
C35 P1 C28 C29 -46.47(9) . . . . ?
C35 N3 C38 C37 -18.34(11) . . . . ?
C35 N3 C38 C41 -137.45(9) . . . . ?
C35 N3 C38 C42 102.16(10) . . . . ?
C35 N3 C43 C44 -82.11(12) . . . . ?
C35 N3 C43 C48 97.69(11) . . . . ?
C35 C36 C37 C38 -30.53(10) . . . . ?
C36 C37 C38 N3 29.67(10) . . . . ?
C36 C37 C38 C41 149.84(9) . . . . ?
C36 C37 C38 C42 -88.81(10) . . . . ?
C38 N3 C35 P1 177.21(7) . . . . ?
C38 N3 C35 C36 -0.36(11) . . . . ?
C38 N3 C43 C44 96.24(11) . . . . ?
C38 N3 C43 C48 -83.96(12) . . . . ?
C39 C36 C37 C38 -149.22(9) . . . . ?
C40 C36 C37 C38 90.46(10) . . . . ?
C43 N3 C35 P1 -4.32(13) . . . . ?
C43 N3 C35 C36 178.10(9) . . . . ?
C43 N3 C38 C37 163.18(9) . . . . ?
C43 N3 C38 C41 44.08(13) . . . . ?
C43 N3 C38 C42 -76.32(12) . . . . ?
C43 C44 C45 C46 -0.54(16) . . . . ?
C43 C44 C49 C50 118.83(11) . . . . ?
C43 C44 C49 C51 -119.43(11) . . . . ?
C43 C48 C52 C53 -103.90(11) . . . . ?
C43 C48 C52 C54 132.81(10) . . . . ?
C44 C43 C48 C47 -2.93(15) . . . . ?
C44 C43 C48 C52 173.89(9) . . . . ?
C44 C45 C46 C47 -1.01(17) . . . . ?
C45 C44 C49 C50 -58.21(13) . . . . ?
C45 C44 C49 C51 63.54(13) . . . . ?
C45 C46 C47 C48 0.59(17) . . . . ?
C46 C47 C48 C43 1.37(16) . . . . ?
C46 C47 C48 C52 -175.59(10) . . . . ?
C47 C48 C52 C53 72.93(12) . . . . ?
C47 C48 C52 C54 -50.36(13) . . . . ?
C48 C43 C44 C45 2.52(15) . . . . ?
C48 C43 C44 C49 -174.51(9) . . . . ?
C49 C44 C45 C46 176.64(10) . . . . ?

_olex2_date_sample_data_collection 2019-06-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.523
_oxdiff_exptl_absorpt_empirical_full_min 0.471
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1949891'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;




_audit_creation_date             2019-06-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H76 N3 P), C H2 Cl2, 2(Cl4 Ga)'
_chemical_formula_sum            'C115 H154 Cl10 Ga2 N6 P2'
_chemical_formula_weight         2176.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H83 Cl4 Ga N3 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.7612(6)
_cell_length_b                   12.3237(2)
_cell_length_c                   23.4798(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.3980(10)
_cell_angle_gamma                90
_cell_volume                     11562.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19995
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      30.0650
_cell_measurement_theta_min      1.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 0 0.0128
5 4 0 0.0128
37 -13 1 0.0210
-4 10 27 0.0888
-36 13 2 0.0755
-27 1 -25 0.0714

_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0689 -3.9958 0.0230 -0.1898 -0.0281 0.1555
5.0689 3.9958 -0.0230 0.1898 0.0281 -0.1555
37.1533 -13.0002 0.5563 -0.0515 0.6296 0.7752
-4.1335 10.1765 26.6734 -0.0372 0.4888 -0.8716
-36.2911 13.3985 1.6003 0.0469 -0.5702 -0.8202
-27.1027 1.3118 -25.4303 0.0778 -0.9824 0.1696

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.141
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  94.00   1.00   50.00    --   26.03  77.00 -60.00   90
  2  ω      6.00  81.00   1.00   50.00    --   26.03  57.00  60.00   75
  3  ω    -20.00  68.00   1.00   50.00    --   26.03 -99.00  30.00   88
  4  ω     65.00  92.00   1.00   50.00    --   26.03  57.00 -90.00   27
  5  ω     -4.00  40.00   1.00   50.00    --   26.03  77.00 120.00   44
  6  ω    -46.00  43.00   1.00   50.00    --   26.03 -38.00 150.00   89
  7  ω     -3.00  96.00   1.00   50.00    --   26.03  77.00-150.00   99
  8  ω    -20.00  64.00   1.00   50.00    --   26.03 -99.00 120.00   84
  9  ω      6.00  98.00   1.00   50.00    --   26.03  38.00-180.00   92
 10  ω     31.00  68.00   1.00   50.00    --   26.03 -99.00-120.00   37
 11  ω    -46.00  50.00   1.00   50.00    --   26.03 -38.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106635000
_diffrn_orient_matrix_UB_12      0.0338969000
_diffrn_orient_matrix_UB_13      -0.0126739000
_diffrn_orient_matrix_UB_21      0.0132270000
_diffrn_orient_matrix_UB_22      -0.0096027000
_diffrn_orient_matrix_UB_23      0.0240404000
_diffrn_orient_matrix_UB_31      0.0051517000
_diffrn_orient_matrix_UB_32      -0.0455260000
_diffrn_orient_matrix_UB_33      -0.0145084000
_diffrn_oxdiff_digest_frames     
;
019ce2a469788d27ea216cb61690ebaa25008590398
;
_diffrn_oxdiff_digest_hkl        
;
01d24ad9bc4e9761f5017a8e86266a2763205b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13305
_reflns_number_total             19086
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         19086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+16.7374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          
;
Two half occupied anions are disordered near  symmetry elements. The second anion share the same site with a half CH2Cl2.
Disorder of C39 to C50 over two sites (61:39).
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C44) = Uanis(C44B)
Uanis(C43) = Uanis(C43B)
Uanis(C42) = Uanis(C42B)
Uanis(C41) = Uanis(C41B)
3. Others
 Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(H43B)=Sof(C44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48B)=
 Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
 Fixed Sof: Cl9(0.5) Cl10(0.5) C58(0.5) H58A(0.5) H58B(0.5) Ga1(0.5) Cl1(0.5)
 Cl2(0.5) Cl3(0.5) Cl4(0.5) Ga2(0.5) Cl5(0.5) Cl6(0.5) Cl7(0.5) Cl8(0.5)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C45(H45), C48(H48), C45B(H45B),
 C48B(H48B)
4.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42), C43(H43),
  C41B(H41B), C42B(H42B), C43B(H43B)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C46B(H46D,H46E,
 H46F), C47B(H47D,H47E,H47F), C49B(H49D,H49E,H49F), C50B(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P 0.61177(2) 0.73960(3) 0.63124(2) 0.01754(8) Uani 1 1 d . . . . .
N1 N 0.57238(3) 0.83039(11) 0.50988(6) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.60797(3) 0.76609(11) 0.45983(5) 0.0180(2) Uani 1 1 d . . . . .
N3 N 0.63784(4) 0.70302(11) 0.74256(5) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.60421(4) 0.78911(12) 0.51590(6) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.55681(4) 0.83026(15) 0.45157(7) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.535071 0.852977 0.436521 0.031 Uiso 1 1 calc R . . . .
C3 C 0.57873(4) 0.79155(15) 0.42091(7) 0.0251(3) Uani 1 1 d . . . . .
H3 H 0.574997 0.783273 0.380777 0.030 Uiso 1 1 calc R . . . .
C4 C 0.55364(4) 0.87366(13) 0.55130(7) 0.0212(3) Uani 1 1 d . . . . .
C5 C 0.52705(4) 0.81019(14) 0.56244(7) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.50444(4) 0.86120(16) 0.59143(8) 0.0301(4) Uani 1 1 d . . . . .
H6 H 0.486096 0.822578 0.598679 0.036 Uiso 1 1 calc R . . . .
C7 C 0.50882(5) 0.96807(17) 0.60956(9) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.493278 1.000717 0.628227 0.043 Uiso 1 1 calc R . . . .
C8 C 0.53625(5) 1.02656(16) 0.60002(9) 0.0349(4) Uani 1 1 d . . . . .
H8 H 0.539313 1.097337 0.613790 0.042 Uiso 1 1 calc R . . . .
C9 C 0.55940(4) 0.98156(14) 0.57016(8) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.52251(4) 0.69119(14) 0.54571(8) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.541886 0.668473 0.529728 0.032 Uiso 1 1 calc R . . . .
C11 C 0.49091(5) 0.67329(17) 0.49869(9) 0.0386(5) Uani 1 1 d . . . . .
H11A H 0.471550 0.695096 0.513380 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.489069 0.597857 0.488340 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.492390 0.715721 0.465007 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.52132(5) 0.62040(16) 0.59917(8) 0.0347(4) Uani 1 1 d . . . . .
H12A H 0.540796 0.634239 0.628667 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.520846 0.545222 0.588322 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.501583 0.637521 0.613904 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.58924(4) 1.04626(15) 0.55829(9) 0.0308(4) Uani 1 1 d . . . . .
H13 H 0.608219 0.996191 0.561990 0.037 Uiso 1 1 calc R . . . .
C14 C 0.58286(5) 1.09211(18) 0.49629(10) 0.0446(5) Uani 1 1 d . . . . .
H14A H 0.578261 1.033604 0.468874 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.602294 1.130985 0.490261 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.564021 1.140429 0.490949 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.59948(6) 1.13789(17) 0.60249(11) 0.0441(5) Uani 1 1 d . . . . .
H15A H 0.582927 1.194311 0.595779 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.620732 1.166823 0.598231 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.601198 1.109860 0.641116 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.63537(4) 0.71367(13) 0.43941(6) 0.0186(3) Uani 1 1 d . . . . .
C17 C 0.65541(4) 0.77771(14) 0.41025(6) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.68106(4) 0.72484(15) 0.38967(7) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.694613 0.764238 0.369625 0.031 Uiso 1 1 calc R . . . .
C19 C 0.68664(4) 0.61518(15) 0.39856(7) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.704545 0.582316 0.386188 0.033 Uiso 1 1 calc R . . . .
C20 C 0.66586(4) 0.55368(14) 0.42569(7) 0.0259(3) Uani 1 1 d . . . . .
H20 H 0.669774 0.479618 0.430694 0.031 Uiso 1 1 calc R . . . .
C21 C 0.63908(4) 0.60077(13) 0.44572(6) 0.0211(3) Uani 1 1 d . . . . .
C22 C 0.64954(5) 0.89825(15) 0.39887(8) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.635404 0.925239 0.425050 0.036 Uiso 1 1 calc R . . . .
C23 C 0.63062(6) 0.9148(2) 0.33580(10) 0.0482(6) Uani 1 1 d . . . . .
H23A H 0.644606 0.892656 0.309449 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.624945 0.990084 0.329600 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.610543 0.872057 0.329078 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.68187(5) 0.96548(16) 0.40898(8) 0.0346(4) Uani 1 1 d . . . . .
H24A H 0.694923 0.949354 0.446729 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.676385 1.041312 0.406709 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.694531 0.947805 0.379836 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.61474(4) 0.53162(14) 0.47198(7) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.609008 0.571670 0.504728 0.032 Uiso 1 1 calc R . . . .
C26 C 0.58235(5) 0.51241(19) 0.42706(10) 0.0458(5) Uani 1 1 d . . . . .
H26A H 0.567316 0.468693 0.444059 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.587512 0.475664 0.393864 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.571974 0.580861 0.415179 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.62925(6) 0.42182(15) 0.49451(8) 0.0347(4) Uani 1 1 d . . . . .
H27A H 0.632343 0.377515 0.462353 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.614102 0.386365 0.515024 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.650406 0.432614 0.520287 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.62785(4) 0.76918(12) 0.56868(6) 0.0155(3) Uani 1 1 d . . . . .
C29 C 0.66335(4) 0.75221(14) 0.56472(6) 0.0195(3) Uani 1 1 d . . . . .
C30 C 0.68237(4) 0.83578(16) 0.54726(7) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.672498 0.902618 0.536410 0.031 Uiso 1 1 calc R . . . .
C31 C 0.71611(4) 0.8194(2) 0.54602(7) 0.0367(5) Uani 1 1 d . . . . .
H31 H 0.728832 0.875917 0.535603 0.044 Uiso 1 1 calc R . . . .
C32 C 0.73062(5) 0.7190(2) 0.56029(8) 0.0418(6) Uani 1 1 d . . . . .
H32 H 0.753017 0.707991 0.558864 0.050 Uiso 1 1 calc R . . . .
C33 C 0.71202(5) 0.63478(19) 0.57668(8) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.721812 0.567167 0.585655 0.045 Uiso 1 1 calc R . . . .
C34 C 0.67860(4) 0.65140(15) 0.57973(7) 0.0261(4) Uani 1 1 d . . . . .
H34 H 0.666319 0.595284 0.591793 0.031 Uiso 1 1 calc R . . . .
C35 C 0.64372(4) 0.75490(12) 0.69501(6) 0.0167(3) Uani 1 1 d . . . . .
C36 C 0.66461(4) 0.72203(13) 0.79609(6) 0.0224(3) Uani 1 1 d . . . . .
C37 C 0.67795(4) 0.83151(14) 0.78073(6) 0.0220(3) Uani 1 1 d . . . . .
H37A H 0.701433 0.838846 0.798537 0.026 Uiso 1 1 calc R . . . .
H37B H 0.665634 0.890114 0.794420 0.026 Uiso 1 1 calc R . . . .
C38 C 0.67326(4) 0.83508(13) 0.71337(6) 0.0196(3) Uani 1 1 d . . . . .
C51 C 0.69002(5) 0.62927(16) 0.80178(8) 0.0356(4) Uani 1 1 d . . . . .
H51A H 0.679690 0.563268 0.811000 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.708813 0.645803 0.832170 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.697479 0.620560 0.765750 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.65091(5) 0.72617(15) 0.85242(7) 0.0275(4) Uani 1 1 d . . . . .
H52A H 0.636237 0.787400 0.851302 0.041 Uiso 1 1 calc GR . . . .
H52B H 0.669165 0.733007 0.885019 0.041 Uiso 1 1 calc GR . . . .
H52C H 0.638758 0.660684 0.856171 0.041 Uiso 1 1 calc GR . . . .
C53 C 0.66147(4) 0.94859(13) 0.68945(7) 0.0251(3) Uani 1 1 d . . . . .
H53A H 0.655850 0.945398 0.647364 0.030 Uiso 1 1 calc R . . . .
H53B H 0.641362 0.968270 0.703275 0.030 Uiso 1 1 calc R . . . .
C54 C 0.68804(5) 1.03630(16) 0.70780(8) 0.0368(5) Uani 1 1 d . . . . .
H54A H 0.679779 1.105209 0.690776 0.044 Uiso 1 1 calc R . . . .
H54B H 0.692404 1.044138 0.749724 0.044 Uiso 1 1 calc R . . . .
C55 C 0.72035(5) 1.00705(19) 0.68824(9) 0.0440(5) Uani 1 1 d . . . . .
H55A H 0.737160 1.061852 0.701822 0.053 Uiso 1 1 calc R . . . .
H55B H 0.716425 1.005777 0.646131 0.053 Uiso 1 1 calc R . . . .
C56 C 0.73314(5) 0.89673(19) 0.71190(8) 0.0376(5) Uani 1 1 d . . . . .
H56A H 0.739442 0.900708 0.753905 0.045 Uiso 1 1 calc R . . . .
H56B H 0.752973 0.878151 0.696967 0.045 Uiso 1 1 calc R . . . .
C57 C 0.70664(4) 0.80686(16) 0.69501(7) 0.0257(3) Uani 1 1 d . . . . .
H57A H 0.715218 0.739369 0.713405 0.031 Uiso 1 1 calc R . . . .
H57B H 0.702580 0.796117 0.653284 0.031 Uiso 1 1 calc R . . . .
C39 C 0.60608(16) 0.6432(6) 0.7441(4) 0.0216(11) Uani 0.614(3) 1 d . . P A 1
C40 C 0.60418(11) 0.5328(3) 0.73049(16) 0.0278(7) Uani 0.614(3) 1 d . . P A 1
C41 C 0.57545(12) 0.4764(3) 0.73841(17) 0.0453(10) Uani 0.614(3) 1 d . . P A 1
H41 H 0.573541 0.402816 0.729589 0.054 Uiso 0.614(3) 1 calc R . P A 1
C42 C 0.54982(11) 0.5279(4) 0.75909(17) 0.0501(10) Uani 0.614(3) 1 d . . P A 1
H42 H 0.531316 0.488659 0.765079 0.060 Uiso 0.614(3) 1 calc R . P A 1
C43 C 0.55199(9) 0.6374(4) 0.77066(15) 0.0405(8) Uani 0.614(3) 1 d . . P A 1
H43 H 0.534427 0.671730 0.783352 0.049 Uiso 0.614(3) 1 calc R . P A 1
C44 C 0.57989(10) 0.6985(4) 0.76387(16) 0.0247(7) Uani 0.614(3) 1 d . . P A 1
C45 C 0.63000(12) 0.4723(3) 0.70468(15) 0.0317(8) Uani 0.614(3) 1 d . . P A 1
H45 H 0.648820 0.521210 0.703620 0.038 Uiso 0.614(3) 1 calc R . P A 1
C46 C 0.61494(13) 0.4365(3) 0.64194(16) 0.0417(10) Uani 0.614(3) 1 d . . P A 1
H46A H 0.596970 0.386327 0.642416 0.063 Uiso 0.614(3) 1 calc GR . P A 1
H46B H 0.631928 0.401988 0.625235 0.063 Uiso 0.614(3) 1 calc GR . P A 1
H46C H 0.606546 0.498858 0.619173 0.063 Uiso 0.614(3) 1 calc GR . P A 1
C47 C 0.64333(14) 0.3716(3) 0.74097(16) 0.0509(11) Uani 0.614(3) 1 d . . P A 1
H47A H 0.649598 0.391568 0.781172 0.076 Uiso 0.614(3) 1 calc GR . P A 1
H47B H 0.662509 0.343479 0.727826 0.076 Uiso 0.614(3) 1 calc GR . P A 1
H47C H 0.626193 0.317080 0.736495 0.076 Uiso 0.614(3) 1 calc GR . P A 1
C48 C 0.57924(13) 0.8198(4) 0.7726(2) 0.0281(9) Uani 0.614(3) 1 d . . P A 1
H48 H 0.601836 0.847898 0.773567 0.034 Uiso 0.614(3) 1 calc R . P A 1
C49 C 0.55547(13) 0.8727(4) 0.7212(2) 0.0431(11) Uani 0.614(3) 1 d . . P A 1
H49A H 0.561424 0.849952 0.685466 0.065 Uiso 0.614(3) 1 calc GR . P A 1
H49B H 0.557254 0.950215 0.724510 0.065 Uiso 0.614(3) 1 calc GR . P A 1
H49C H 0.532886 0.851040 0.721490 0.065 Uiso 0.614(3) 1 calc GR . P A 1
C50 C 0.56839(13) 0.8533(4) 0.8299(2) 0.0446(10) Uani 0.614(3) 1 d . . P A 1
H50A H 0.545214 0.835694 0.827427 0.067 Uiso 0.614(3) 1 calc GR . P A 1
H50B H 0.571533 0.930022 0.835715 0.067 Uiso 0.614(3) 1 calc GR . P A 1
H50C H 0.581717 0.815022 0.861886 0.067 Uiso 0.614(3) 1 calc GR . P A 1
C39B C 0.6146(3) 0.6196(10) 0.7457(6) 0.0251(19) Uani 0.386(3) 1 d . . P A 2
C40B C 0.61918(17) 0.5091(5) 0.7301(2) 0.0256(11) Uani 0.386(3) 1 d . . P A 2
C41B C 0.59476(18) 0.4361(5) 0.7383(3) 0.0453(10) Uani 0.386(3) 1 d . . P A 2
H41B H 0.597011 0.363222 0.729453 0.054 Uiso 0.386(3) 1 calc R . P A 2
C42B C 0.56699(19) 0.4698(7) 0.7594(3) 0.0501(10) Uani 0.386(3) 1 d . . P A 2
H42B H 0.551284 0.418427 0.765339 0.060 Uiso 0.386(3) 1 calc R . P A 2
C43B C 0.56203(16) 0.5751(6) 0.7716(3) 0.0405(8) Uani 0.386(3) 1 d . . P A 2
H43B H 0.542818 0.595444 0.784662 0.049 Uiso 0.386(3) 1 calc R . P A 2
C44B C 0.58583(17) 0.6539(5) 0.7646(3) 0.0247(7) Uani 0.386(3) 1 d . . P A 2
C45B C 0.64769(16) 0.4709(4) 0.7029(2) 0.0256(11) Uani 0.386(3) 1 d . . P A 2
H45B H 0.663008 0.531785 0.701599 0.031 Uiso 0.386(3) 1 calc R . P A 2
C46B C 0.63385(18) 0.4317(5) 0.6401(3) 0.0348(13) Uani 0.386(3) 1 d . . P A 2
H46D H 0.618260 0.373608 0.640901 0.052 Uiso 0.386(3) 1 calc GR . P A 2
H46E H 0.651992 0.406450 0.623057 0.052 Uiso 0.386(3) 1 calc GR . P A 2
H46F H 0.622728 0.490741 0.617527 0.052 Uiso 0.386(3) 1 calc GR . P A 2
C47B C 0.6674(2) 0.3764(5) 0.7368(2) 0.0435(16) Uani 0.386(3) 1 d . . P A 2
H47D H 0.673818 0.395673 0.777078 0.065 Uiso 0.386(3) 1 calc GR . P A 2
H47E H 0.687070 0.361908 0.721332 0.065 Uiso 0.386(3) 1 calc GR . P A 2
H47F H 0.653564 0.312706 0.733068 0.065 Uiso 0.386(3) 1 calc GR . P A 2
C48B C 0.57829(18) 0.7712(7) 0.7749(3) 0.0290(15) Uani 0.386(3) 1 d . . P A 2
H48B H 0.598776 0.812979 0.775258 0.035 Uiso 0.386(3) 1 calc R . P A 2
C49B C 0.5511(2) 0.8160(7) 0.7259(3) 0.0478(19) Uani 0.386(3) 1 d . . P A 2
H49D H 0.558900 0.814000 0.689970 0.072 Uiso 0.386(3) 1 calc GR . P A 2
H49E H 0.546059 0.889585 0.734621 0.072 Uiso 0.386(3) 1 calc GR . P A 2
H49F H 0.531235 0.772566 0.722532 0.072 Uiso 0.386(3) 1 calc GR . P A 2
C50B C 0.56705(18) 0.7923(7) 0.8336(3) 0.0413(15) Uani 0.386(3) 1 d . . P A 2
H50D H 0.545043 0.762962 0.831766 0.062 Uiso 0.386(3) 1 calc GR . P A 2
H50E H 0.566712 0.868971 0.840624 0.062 Uiso 0.386(3) 1 calc GR . P A 2
H50F H 0.582450 0.757924 0.864556 0.062 Uiso 0.386(3) 1 calc GR . P A 2
Cl9 Cl 0.67905(7) 0.1646(2) 0.54557(9) 0.0682(6) Uani 0.5 1 d . . P B -2
Cl10 Cl 0.70460(5) 0.31877(13) 0.63627(6) 0.0719(4) Uani 0.5 1 d . . P B -2
C58 C 0.71249(14) 0.2471(5) 0.5785(2) 0.0646(16) Uani 0.5 1 d . . P B -2
H58A H 0.732029 0.201845 0.591376 0.077 Uiso 0.5 1 calc R . P B -2
H58B H 0.717728 0.297437 0.549839 0.077 Uiso 0.5 1 calc R . P B -2
Ga1 Ga 0.49542(2) 0.77341(3) 0.25889(3) 0.03242(15) Uani 0.5 1 d . . P C -1
Cl1 Cl 0.44438(3) 0.83051(10) 0.24946(6) 0.0530(3) Uani 0.5 1 d . . P C -1
Cl2 Cl 0.50445(4) 0.66131(14) 0.33176(7) 0.0397(3) Uani 0.5 1 d . . P C -1
Cl3 Cl 0.53219(3) 0.90318(10) 0.27926(5) 0.0521(3) Uani 0.5 1 d . . P C -1
Cl4 Cl 0.50079(5) 0.70147(13) 0.17655(7) 0.0442(4) Uani 0.5 1 d . . P C -1
Ga2 Ga 0.72201(2) 0.23942(3) 0.54560(2) 0.02781(9) Uani 0.5 1 d . . P D -1
Cl5 Cl 0.67354(4) 0.16287(18) 0.52279(7) 0.0433(4) Uani 0.5 1 d . . P D -1
Cl6 Cl 0.72899(4) 0.31054(12) 0.63136(5) 0.0574(4) Uani 0.5 1 d . . P D -1
Cl7 Cl 0.76009(3) 0.11618(8) 0.54163(5) 0.0354(2) Uani 0.5 1 d . . P D -1
Cl8 Cl 0.72676(3) 0.36756(9) 0.48341(6) 0.0462(3) Uani 0.5 1 d . . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C28 1.7608(15) . ?
P1 C35 1.7896(15) . ?
N1 C1 1.3747(19) . ?
N1 C2 1.390(2) . ?
N1 C4 1.452(2) . ?
N2 C1 1.3845(19) . ?
N2 C3 1.3869(19) . ?
N2 C16 1.451(2) . ?
N3 C35 1.3486(19) . ?
N3 C36 1.511(2) . ?
N3 C39 1.496(8) . ?
N3 C39B 1.410(15) . ?
C1 C28 1.4325(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.341(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(2) . ?
C4 C9 1.407(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.520(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(2) . ?
C9 C13 1.525(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.537(3) . ?
C10 C12 1.537(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.535(3) . ?
C13 C15 1.535(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.407(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.520(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(2) . ?
C21 C25 1.527(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.542(3) . ?
C22 C24 1.535(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.537(3) . ?
C25 C27 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.483(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.403(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(2) . ?
C34 H34 0.9300 . ?
C35 C38 1.551(2) . ?
C36 C37 1.524(2) . ?
C36 C51 1.531(2) . ?
C36 C52 1.535(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.556(2) . ?
C38 C53 1.548(2) . ?
C38 C57 1.546(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.531(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.521(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.521(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.543(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C39 C40 1.397(8) . ?
C39 C44 1.419(7) . ?
C40 C41 1.405(6) . ?
C40 C45 1.511(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.399(5) . ?
C44 C48 1.510(5) . ?
C45 H45 0.9800 . ?
C45 C46 1.544(5) . ?
C45 C47 1.542(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C49 1.536(7) . ?
C48 C50 1.553(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C39B C40B 1.432(13) . ?
C39B C44B 1.398(11) . ?
C40B C41B 1.383(8) . ?
C40B C45B 1.508(8) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.386(11) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.354(11) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.405(9) . ?
C44B C48B 1.507(8) . ?
C45B H45B 0.9800 . ?
C45B C46B 1.548(8) . ?
C45B C47B 1.544(8) . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48B H48B 0.9800 . ?
C48B C49B 1.535(10) . ?
C48B C50B 1.557(9) . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
Cl9 C58 1.753(6) . ?
Cl10 C58 1.702(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
Ga1 Cl1 2.1657(13) . ?
Ga1 Cl2 2.1731(15) . ?
Ga1 Cl3 2.1792(13) . ?
Ga1 Cl4 2.1767(17) . ?
Ga2 Cl5 2.159(2) . ?
Ga2 Cl6 2.1628(11) . ?
Ga2 Cl7 2.1867(10) . ?
Ga2 Cl8 2.1852(13) . ?

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
C28 P1 C35 110.29(7) . . ?
C1 N1 C2 109.80(13) . . ?
C1 N1 C4 132.69(13) . . ?
C2 N1 C4 117.50(13) . . ?
C1 N2 C3 109.76(13) . . ?
C1 N2 C16 129.97(12) . . ?
C3 N2 C16 120.01(13) . . ?
C35 N3 C36 113.44(13) . . ?
C35 N3 C39 123.4(3) . . ?
C35 N3 C39B 128.3(6) . . ?
C39 N3 C36 122.8(3) . . ?
C39B N3 C36 116.9(5) . . ?
N1 C1 N2 104.92(12) . . ?
N1 C1 C28 127.74(13) . . ?
N2 C1 C28 127.27(13) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.83(14) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.68(14) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 116.65(14) . . ?
C5 C4 C9 123.76(15) . . ?
C9 C4 N1 118.74(15) . . ?
C4 C5 C10 123.31(15) . . ?
C6 C5 C4 116.62(16) . . ?
C6 C5 C10 120.07(16) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.32(17) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.29(17) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.43(17) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 121.75(15) . . ?
C8 C9 C4 116.49(17) . . ?
C8 C9 C13 121.76(16) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 111.48(15) . . ?
C5 C10 C12 111.00(15) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 110.35(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.4 . . ?
C9 C13 C14 111.96(15) . . ?
C9 C13 C15 112.41(17) . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 110.05(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.02(14) . . ?
C21 C16 N2 118.69(14) . . ?
C21 C16 C17 123.12(15) . . ?
C16 C17 C22 123.19(15) . . ?
C18 C17 C16 116.93(16) . . ?
C18 C17 C22 119.85(15) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.12(16) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.62(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.19(16) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.04(15) . . ?
C20 C21 C16 116.81(15) . . ?
C20 C21 C25 121.14(15) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 109.25(16) . . ?
C17 C22 C24 113.56(15) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.16(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 110.33(15) . . ?
C21 C25 C27 113.32(15) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 108.80(16) . . ?
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 . . ?
C1 C28 P1 117.36(11) . . ?
C1 C28 C29 117.88(12) . . ?
C29 C28 P1 123.48(11) . . ?
C30 C29 C28 121.26(15) . . ?
C30 C29 C34 118.82(15) . . ?
C34 C29 C28 119.91(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.33(18) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.02(19) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.40(17) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.95(19) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.43(19) . . ?
C33 C34 H34 119.8 . . ?
N3 C35 P1 115.06(11) . . ?
N3 C35 C38 109.09(12) . . ?
C38 C35 P1 134.12(11) . . ?
N3 C36 C37 99.97(12) . . ?
N3 C36 C51 108.78(13) . . ?
N3 C36 C52 113.33(14) . . ?
C37 C36 C51 114.51(15) . . ?
C37 C36 C52 112.46(13) . . ?
C51 C36 C52 107.74(14) . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C36 C37 C38 106.71(12) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C35 C38 C37 101.38(12) . . ?
C53 C38 C35 107.84(13) . . ?
C53 C38 C37 111.18(13) . . ?
C57 C38 C35 117.18(13) . . ?
C57 C38 C37 109.81(13) . . ?
C57 C38 C53 109.23(13) . . ?
C36 C51 H51A 109.5 . . ?
C36 C51 H51B 109.5 . . ?
C36 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C36 C52 H52A 109.5 . . ?
C36 C52 H52B 109.5 . . ?
C36 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C53 H53A 109.1 . . ?
C38 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C38 112.60(15) . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.75(16) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 C56 110.87(16) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C55 C56 C57 112.06(16) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C38 C57 H57A 109.2 . . ?
C38 C57 H57B 109.2 . . ?
C56 C57 C38 112.14(15) . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C40 C39 N3 118.9(4) . . ?
C40 C39 C44 122.1(6) . . ?
C44 C39 N3 118.8(6) . . ?
C39 C40 C41 117.5(5) . . ?
C39 C40 C45 124.1(4) . . ?
C41 C40 C45 118.3(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(4) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C48 123.6(5) . . ?
C43 C44 C39 117.4(5) . . ?
C43 C44 C48 118.8(4) . . ?
C40 C45 H45 108.5 . . ?
C40 C45 C46 110.3(3) . . ?
C40 C45 C47 111.9(3) . . ?
C46 C45 H45 108.5 . . ?
C47 C45 H45 108.5 . . ?
C47 C45 C46 109.1(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 108.2 . . ?
C44 C48 C49 109.9(4) . . ?
C44 C48 C50 113.4(3) . . ?
C49 C48 H48 108.2 . . ?
C49 C48 C50 108.9(4) . . ?
C50 C48 H48 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C39B C40B 123.8(8) . . ?
C44B C39B N3 114.2(9) . . ?
C44B C39B C40B 122.0(11) . . ?
C39B C40B C45B 123.7(7) . . ?
C41B C40B C39B 116.7(8) . . ?
C41B C40B C45B 119.5(6) . . ?
C40B C41B H41B 119.5 . . ?
C40B C41B C42B 121.0(7) . . ?
C42B C41B H41B 119.5 . . ?
C41B C42B H42B 119.0 . . ?
C43B C42B C41B 122.0(6) . . ?
C43B C42B H42B 119.0 . . ?
C42B C43B H43B 119.9 . . ?
C42B C43B C44B 120.2(6) . . ?
C44B C43B H43B 119.9 . . ?
C39B C44B C43B 118.0(8) . . ?
C39B C44B C48B 123.5(8) . . ?
C43B C44B C48B 118.4(6) . . ?
C40B C45B H45B 108.9 . . ?
C40B C45B C46B 109.5(5) . . ?
C40B C45B C47B 112.5(5) . . ?
C46B C45B H45B 108.9 . . ?
C47B C45B H45B 108.9 . . ?
C47B C45B C46B 108.0(4) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C44B C48B H48B 107.7 . . ?
C44B C48B C49B 111.4(6) . . ?
C44B C48B C50B 114.1(6) . . ?
C49B C48B H48B 107.7 . . ?
C49B C48B C50B 107.9(6) . . ?
C50B C48B H48B 107.7 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48B C50B H50D 109.5 . . ?
C48B C50B H50E 109.5 . . ?
C48B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
Cl9 C58 H58A 108.9 . . ?
Cl9 C58 H58B 108.9 . . ?
Cl10 C58 Cl9 113.6(3) . . ?
Cl10 C58 H58A 108.9 . . ?
Cl10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
Cl1 Ga1 Cl2 107.26(6) . . ?
Cl1 Ga1 Cl3 112.89(5) . . ?
Cl1 Ga1 Cl4 107.74(7) . . ?
Cl2 Ga1 Cl3 106.96(7) . . ?
Cl2 Ga1 Cl4 114.16(5) . . ?
Cl4 Ga1 Cl3 107.96(6) . . ?
Cl5 Ga2 Cl6 110.71(7) . . ?
Cl5 Ga2 Cl7 107.96(6) . . ?
Cl5 Ga2 Cl8 110.35(6) . . ?
Cl6 Ga2 Cl7 110.92(5) . . ?
Cl6 Ga2 Cl8 108.45(6) . . ?
Cl8 Ga2 Cl7 108.43(4) . . ?

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
P1 C28 C29 C30 -127.11(14) . . . . ?
P1 C28 C29 C34 51.66(19) . . . . ?
P1 C35 C38 C37 154.10(13) . . . . ?
P1 C35 C38 C53 37.23(19) . . . . ?
P1 C35 C38 C57 -86.43(18) . . . . ?
N1 C1 C28 P1 28.3(2) . . . . ?
N1 C1 C28 C29 -164.12(15) . . . . ?
N1 C2 C3 N2 0.7(2) . . . . ?
N1 C4 C5 C6 -165.87(14) . . . . ?
N1 C4 C5 C10 15.3(2) . . . . ?
N1 C4 C9 C8 167.04(15) . . . . ?
N1 C4 C9 C13 -12.6(2) . . . . ?
N2 C1 C28 P1 -148.38(13) . . . . ?
N2 C1 C28 C29 19.2(2) . . . . ?
N2 C16 C17 C18 -178.35(13) . . . . ?
N2 C16 C17 C22 -0.5(2) . . . . ?
N2 C16 C21 C20 -179.76(13) . . . . ?
N2 C16 C21 C25 1.5(2) . . . . ?
N3 C35 C38 C37 -9.64(16) . . . . ?
N3 C35 C38 C53 -126.51(14) . . . . ?
N3 C35 C38 C57 109.83(15) . . . . ?
N3 C36 C37 C38 -30.29(16) . . . . ?
N3 C39 C40 C41 173.3(4) . . . . ?
N3 C39 C40 C45 -10.4(8) . . . . ?
N3 C39 C44 C43 -173.4(4) . . . . ?
N3 C39 C44 C48 12.3(8) . . . . ?
N3 C39B C40B C41B 177.0(8) . . . . ?
N3 C39B C40B C45B -6.4(15) . . . . ?
N3 C39B C44B C43B -177.0(7) . . . . ?
N3 C39B C44B C48B 6.1(13) . . . . ?
C1 N1 C2 C3 -1.3(2) . . . . ?
C1 N1 C4 C5 -109.45(19) . . . . ?
C1 N1 C4 C9 80.7(2) . . . . ?
C1 N2 C3 C2 0.1(2) . . . . ?
C1 N2 C16 C17 -109.87(18) . . . . ?
C1 N2 C16 C21 74.8(2) . . . . ?
C1 C28 C29 C30 66.14(19) . . . . ?
C1 C28 C29 C34 -115.09(16) . . . . ?
C2 N1 C1 N2 1.30(17) . . . . ?
C2 N1 C1 C28 -175.97(15) . . . . ?
C2 N1 C4 C5 72.14(19) . . . . ?
C2 N1 C4 C9 -97.71(18) . . . . ?
C3 N2 C1 N1 -0.89(17) . . . . ?
C3 N2 C1 C28 176.41(15) . . . . ?
C3 N2 C16 C17 76.64(19) . . . . ?
C3 N2 C16 C21 -98.65(17) . . . . ?
C4 N1 C1 N2 -177.20(16) . . . . ?
C4 N1 C1 C28 5.5(3) . . . . ?
C4 N1 C2 C3 177.49(15) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C4 C5 C10 C11 -113.77(19) . . . . ?
C4 C5 C10 C12 122.77(18) . . . . ?
C4 C9 C13 C14 80.2(2) . . . . ?
C4 C9 C13 C15 -155.28(17) . . . . ?
C5 C4 C9 C8 -2.0(3) . . . . ?
C5 C4 C9 C13 178.35(16) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C5 C10 C11 67.5(2) . . . . ?
C6 C5 C10 C12 -56.0(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C7 C8 C9 C4 -1.0(3) . . . . ?
C7 C8 C9 C13 178.61(18) . . . . ?
C8 C9 C13 C14 -99.4(2) . . . . ?
C8 C9 C13 C15 25.1(2) . . . . ?
C9 C4 C5 C6 3.4(2) . . . . ?
C9 C4 C5 C10 -175.38(16) . . . . ?
C10 C5 C6 C7 177.01(17) . . . . ?
C16 N2 C1 N1 -174.90(15) . . . . ?
C16 N2 C1 C28 2.4(3) . . . . ?
C16 N2 C3 C2 174.84(15) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C16 C17 C22 C23 -99.69(19) . . . . ?
C16 C17 C22 C24 138.20(16) . . . . ?
C16 C21 C25 C26 78.1(2) . . . . ?
C16 C21 C25 C27 -159.64(15) . . . . ?
C17 C16 C21 C20 5.2(2) . . . . ?
C17 C16 C21 C25 -173.53(14) . . . . ?
C17 C18 C19 C20 3.2(3) . . . . ?
C18 C17 C22 C23 78.1(2) . . . . ?
C18 C17 C22 C24 -44.0(2) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C19 C20 C21 C16 -2.9(2) . . . . ?
C19 C20 C21 C25 175.83(15) . . . . ?
C20 C21 C25 C26 -100.60(19) . . . . ?
C20 C21 C25 C27 21.7(2) . . . . ?
C21 C16 C17 C18 -3.3(2) . . . . ?
C21 C16 C17 C22 174.60(15) . . . . ?
C22 C17 C18 C19 -178.98(15) . . . . ?
C28 P1 C35 N3 -159.98(11) . . . . ?
C28 P1 C35 C38 37.00(17) . . . . ?
C28 C29 C30 C31 177.47(14) . . . . ?
C28 C29 C34 C33 -179.43(14) . . . . ?
C29 C30 C31 C32 2.1(3) . . . . ?
C30 C29 C34 C33 -0.6(2) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C29 1.8(3) . . . . ?
C34 C29 C30 C31 -1.3(2) . . . . ?
C35 P1 C28 C1 -163.83(11) . . . . ?
C35 P1 C28 C29 29.35(15) . . . . ?
C35 N3 C36 C37 25.66(17) . . . . ?
C35 N3 C36 C51 -94.65(16) . . . . ?
C35 N3 C36 C52 145.55(15) . . . . ?
C35 N3 C39 C40 91.3(6) . . . . ?
C35 N3 C39 C44 -93.6(6) . . . . ?
C35 N3 C39B C40B 75.9(10) . . . . ?
C35 N3 C39B C44B -103.1(10) . . . . ?
C35 C38 C53 C54 176.82(13) . . . . ?
C35 C38 C57 C56 175.81(14) . . . . ?
C36 N3 C35 P1 -177.40(11) . . . . ?
C36 N3 C35 C38 -10.22(18) . . . . ?
C36 N3 C39 C40 -96.1(6) . . . . ?
C36 N3 C39 C44 79.0(6) . . . . ?
C36 N3 C39B C40B -89.9(11) . . . . ?
C36 N3 C39B C44B 91.1(8) . . . . ?
C36 C37 C38 C35 25.38(16) . . . . ?
C36 C37 C38 C53 139.78(14) . . . . ?
C36 C37 C38 C57 -99.21(15) . . . . ?
C37 C38 C53 C54 66.51(18) . . . . ?
C37 C38 C57 C56 -69.31(18) . . . . ?
C38 C53 C54 C55 57.3(2) . . . . ?
C51 C36 C37 C38 85.77(16) . . . . ?
C52 C36 C37 C38 -150.81(14) . . . . ?
C53 C38 C57 C56 52.86(17) . . . . ?
C53 C54 C55 C56 -56.5(2) . . . . ?
C54 C55 C56 C57 55.5(2) . . . . ?
C55 C56 C57 C38 -54.6(2) . . . . ?
C57 C38 C53 C54 -54.83(18) . . . . ?
C39 N3 C35 P1 -4.2(3) . . . . ?
C39 N3 C35 C38 163.0(3) . . . . ?
C39 N3 C36 C37 -147.6(3) . . . . ?
C39 N3 C36 C51 92.1(3) . . . . ?
C39 N3 C36 C52 -27.7(3) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C39 C40 C45 C46 -112.4(5) . . . . ?
C39 C40 C45 C47 125.9(5) . . . . ?
C39 C44 C48 C49 101.6(6) . . . . ?
C39 C44 C48 C50 -136.3(5) . . . . ?
C40 C39 C44 C43 1.5(8) . . . . ?
C40 C39 C44 C48 -172.8(5) . . . . ?
C40 C41 C42 C43 1.9(6) . . . . ?
C41 C40 C45 C46 63.9(4) . . . . ?
C41 C40 C45 C47 -57.8(4) . . . . ?
C41 C42 C43 C44 -2.0(6) . . . . ?
C42 C43 C44 C39 0.3(6) . . . . ?
C42 C43 C44 C48 175.0(4) . . . . ?
C43 C44 C48 C49 -72.6(5) . . . . ?
C43 C44 C48 C50 49.4(6) . . . . ?
C44 C39 C40 C41 -1.6(8) . . . . ?
C44 C39 C40 C45 174.8(5) . . . . ?
C45 C40 C41 C42 -176.7(4) . . . . ?
C39B N3 C35 P1 16.5(5) . . . . ?
C39B N3 C35 C38 -176.4(5) . . . . ?
C39B N3 C36 C37 -166.5(5) . . . . ?
C39B N3 C36 C51 73.2(5) . . . . ?
C39B N3 C36 C52 -46.6(5) . . . . ?
C39B C40B C41B C42B 1.3(10) . . . . ?
C39B C40B C45B C46B -113.5(8) . . . . ?
C39B C40B C45B C47B 126.3(8) . . . . ?
C39B C44B C48B C49B 104.7(9) . . . . ?
C39B C44B C48B C50B -132.9(9) . . . . ?
C40B C39B C44B C43B 3.9(14) . . . . ?
C40B C39B C44B C48B -172.9(8) . . . . ?
C40B C41B C42B C43B 1.6(11) . . . . ?
C41B C40B C45B C46B 63.0(7) . . . . ?
C41B C40B C45B C47B -57.2(7) . . . . ?
C41B C42B C43B C44B -1.8(11) . . . . ?
C42B C43B C44B C39B -0.9(11) . . . . ?
C42B C43B C44B C48B 176.1(6) . . . . ?
C43B C44B C48B C49B -72.2(8) . . . . ?
C43B C44B C48B C50B 50.3(8) . . . . ?
C44B C39B C40B C41B -4.1(14) . . . . ?
C44B C39B C40B C45B 172.5(8) . . . . ?
C45B C40B C41B C42B -175.5(6) . . . . ?

_olex2_date_sample_data_collection 2019-06-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.825
