Crystal structure of hexa­kis­(urea-κO)chromium(III) dichromate bromide monohydrate from synchrotron X-ray data

The title compound, [Cr(urea)₆](Cr₂O₇)Br·H₂O, is isotypic with the corresponding chloride salt and consists of discrete [Cr(urea)₆]³⁺ cations, staggered Cr₂O₇⁴⁻ and Br⁻ anions and water solvent mol­ecules that are held together by an intricate three-dimensional network of hydrogen-bonding inter­actions.

Key indicators

• Single-crystal synchrotron study
• T = 243 K
• Mean [sigma](N-C) = 0.002 Å
• R factor = 0.031
• wR factor = 0.091
• Data-to-parameter ratio = 22.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         O7B Check
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cr1B Check
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cr2B Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4 Note
PLAT975_ALERT_2_C Check Calcd Residual Density  1.03A From     O1W       0.41 eA-3

Alert level G
ABSMU01_ALERT_1_G  Calculation of _exptl_absorpt_correction_mu
                not performed for this radiation type.
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3 Note
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         24 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records          1 Report
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         20 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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Computing details

Data collection: PAL ADSC Quantum-210 ADX (Arvai & Nielsen, 1983); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Putz & Brandenburg, 2007); software used to prepare material for publication: publCIF (Westrip, 2010).

Hexakis(urea-κO)chromium(III) dichromate bromide monohydrate

Crystal data

[Cr(CH4N2O)6](Cr2O7)Br·H2O	F(000) = 1460
Mr = 726.30	Dx = 1.850 Mg m^−3
Monoclinic, P2/n	Synchrotron radiation, λ = 0.620 Å
a = 13.774 (3) Å	Cell parameters from 102484 reflections
b = 10.474 (2) Å	θ = 0.4–33.6°
c = 18.123 (4) Å	µ = 1.97 mm^−1
β = 94.37 (3)°	T = 243 K
V = 2607.0 (9) Å^3	Block, green
Z = 4	0.17 × 0.08 × 0.04 mm

Data collection

ADSC Q210 CCD area-detector diffractometer	5831 reflections with I > 2σ(I)
Radiation source: PLSII 2D bending magnet	Rint = 0.036
ω scans	θmax = 25.5°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements) (HKL3000sm SCALEPACK; Otwinowski & Minor, 1997)	h = −19→19
Tmin = 0.727, Tmax = 0.920	k = −14→14
27665 measured reflections	l = −25→25
7308 independent reflections

Refinement

Refinement on F^2	3 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.031	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.091	w = 1/[σ^2(Fo^2) + (0.0607P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
7308 reflections	Δρmax = 1.02 e Å^−3
331 parameters	Δρmin = −1.25 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cr1A	0.48784 (2)	0.24358 (2)	0.73428 (2)	0.01814 (7)
O1A	0.40481 (9)	0.09045 (11)	0.72718 (6)	0.0269 (3)
N1A	0.33471 (14)	−0.09246 (16)	0.69010 (10)	0.0418 (4)
H1A1	0.3286	−0.1131	0.7360	0.050*
H1A2	0.3140	−0.1441	0.6547	0.050*
N2A	0.38377 (13)	0.04656 (16)	0.60403 (9)	0.0365 (4)
H2A1	0.4103	0.1185	0.5925	0.044*
H2A2	0.3627	−0.0062	0.5694	0.044*
C1A	0.37546 (13)	0.01753 (16)	0.67403 (9)	0.0251 (3)
O2A	0.58364 (9)	0.16617 (11)	0.67175 (6)	0.0247 (2)
N3A	0.61554 (13)	−0.03008 (15)	0.72164 (9)	0.0363 (4)
H3A1	0.5774	−0.0167	0.7569	0.044*
H3A2	0.6464	−0.1023	0.7194	0.044*
N4A	0.68354 (14)	0.03653 (17)	0.61675 (10)	0.0432 (4)
H4A1	0.6904	0.0939	0.5828	0.052*
H4A2	0.7140	−0.0360	0.6151	0.052*
C2A	0.62668 (13)	0.05977 (16)	0.67111 (9)	0.0247 (3)
O3A	0.55288 (9)	0.15949 (11)	0.82167 (6)	0.0242 (2)
N5A	0.58535 (13)	0.11285 (15)	0.94126 (8)	0.0351 (4)
H5A1	0.5743	0.0326	0.9316	0.042*
H5A2	0.6018	0.1370	0.9864	0.042*
N6A	0.59470 (13)	0.31974 (15)	0.90232 (9)	0.0352 (4)
H6A1	0.5899	0.3762	0.8670	0.042*
H6A2	0.6111	0.3434	0.9476	0.042*
C3A	0.57714 (12)	0.19830 (17)	0.88725 (9)	0.0228 (3)
O4A	0.56802 (9)	0.39845 (11)	0.74788 (6)	0.0244 (2)
N7A	0.66023 (14)	0.41622 (16)	0.64918 (10)	0.0432 (5)
H7A1	0.6546	0.3351	0.6395	0.052*
H7A2	0.6937	0.4649	0.6217	0.052*
N8A	0.62761 (13)	0.58826 (15)	0.72028 (9)	0.0366 (4)
H8A1	0.6004	0.6213	0.7576	0.044*
H8A2	0.6613	0.6363	0.6925	0.044*
C4A	0.61789 (12)	0.46555 (16)	0.70582 (9)	0.0228 (3)
O5A	0.39560 (9)	0.33272 (11)	0.79418 (6)	0.0268 (3)
N9A	0.34380 (13)	0.17981 (16)	0.87118 (9)	0.0365 (4)
H9A1	0.3558	0.1195	0.8401	0.044*
H9A2	0.3203	0.1609	0.9130	0.044*
N10A	0.34220 (13)	0.39063 (16)	0.90220 (9)	0.0394 (4)
H10A	0.3531	0.4702	0.8919	0.047*
H10B	0.3187	0.3706	0.9439	0.047*
C5A	0.36129 (12)	0.30050 (18)	0.85473 (9)	0.0249 (3)
O6A	0.42481 (9)	0.31007 (11)	0.64197 (6)	0.0267 (3)
N11A	0.38747 (13)	0.44107 (17)	0.54758 (9)	0.0410 (4)
H11A	0.4000	0.3802	0.5171	0.049*
H11B	0.3686	0.5155	0.5306	0.049*
N12A	0.37717 (14)	0.51221 (16)	0.66616 (9)	0.0407 (4)
H12A	0.3828	0.4985	0.7136	0.049*
H12B	0.3584	0.5866	0.6491	0.049*
C6A	0.39707 (13)	0.42046 (16)	0.62008 (9)	0.0263 (3)
Cr1B	0.43809 (2)	0.74013 (3)	0.86870 (2)	0.02751 (8)
Cr2B	0.67274 (2)	0.73371 (2)	0.89720 (2)	0.02405 (7)
O1B	0.42792 (12)	0.65095 (15)	0.93969 (8)	0.0452 (4)
O2B	0.36945 (13)	0.6882 (2)	0.79973 (9)	0.0586 (5)
O3B	0.41248 (13)	0.88526 (15)	0.88712 (10)	0.0553 (4)
O4B	0.69792 (12)	0.59234 (12)	0.92738 (9)	0.0425 (3)
O5B	0.75382 (11)	0.78025 (13)	0.84199 (8)	0.0350 (3)
O6B	0.66869 (12)	0.83207 (14)	0.96458 (8)	0.0446 (4)
O7B	0.56137 (12)	0.73256 (16)	0.84224 (9)	0.0475 (4)
Br1C	0.68438 (2)	0.24957 (2)	0.47474 (2)	0.03324 (7)
O1W	0.44307 (16)	0.2183 (3)	0.46645 (14)	0.0752 (7)
H1O1	0.5018 (9)	0.236 (3)	0.460 (2)	0.090*
H2O1	0.414 (2)	0.224 (3)	0.4242 (10)	0.090*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1A	0.02397 (14)	0.01721 (12)	0.01352 (12)	−0.00045 (9)	0.00324 (9)	0.00064 (8)
O1A	0.0347 (7)	0.0256 (6)	0.0205 (6)	−0.0087 (5)	0.0029 (5)	−0.0020 (4)
N1A	0.0600 (12)	0.0324 (9)	0.0328 (9)	−0.0201 (8)	0.0028 (8)	−0.0024 (7)
N2A	0.0584 (11)	0.0293 (8)	0.0217 (7)	−0.0092 (7)	0.0016 (7)	−0.0050 (6)
C1A	0.0267 (8)	0.0252 (8)	0.0233 (8)	−0.0013 (6)	0.0011 (6)	−0.0021 (6)
O2A	0.0324 (6)	0.0207 (5)	0.0219 (5)	0.0047 (5)	0.0082 (5)	0.0012 (4)
N3A	0.0517 (10)	0.0254 (7)	0.0334 (8)	0.0121 (7)	0.0141 (7)	0.0084 (6)
N4A	0.0590 (11)	0.0328 (8)	0.0412 (10)	0.0212 (8)	0.0266 (8)	0.0096 (7)
C2A	0.0294 (9)	0.0221 (7)	0.0225 (8)	0.0029 (6)	0.0015 (6)	−0.0001 (6)
O3A	0.0340 (7)	0.0222 (5)	0.0160 (5)	0.0008 (5)	−0.0004 (4)	0.0003 (4)
N5A	0.0553 (11)	0.0303 (8)	0.0189 (7)	0.0038 (7)	−0.0019 (7)	0.0039 (6)
N6A	0.0535 (10)	0.0297 (8)	0.0211 (7)	−0.0090 (7)	−0.0058 (7)	−0.0008 (6)
C3A	0.0228 (8)	0.0271 (8)	0.0185 (7)	0.0025 (6)	0.0020 (6)	0.0002 (6)
O4A	0.0318 (6)	0.0227 (6)	0.0195 (5)	−0.0069 (5)	0.0071 (5)	−0.0003 (4)
N7A	0.0638 (12)	0.0300 (8)	0.0403 (10)	−0.0118 (8)	0.0336 (9)	−0.0061 (7)
N8A	0.0521 (10)	0.0250 (7)	0.0352 (8)	−0.0146 (7)	0.0194 (8)	−0.0063 (6)
C4A	0.0260 (8)	0.0240 (7)	0.0186 (7)	−0.0051 (6)	0.0024 (6)	0.0000 (6)
O5A	0.0320 (7)	0.0264 (6)	0.0234 (6)	0.0031 (5)	0.0108 (5)	0.0025 (5)
N9A	0.0468 (10)	0.0337 (8)	0.0312 (8)	−0.0092 (7)	0.0179 (7)	0.0007 (7)
N10A	0.0522 (11)	0.0358 (9)	0.0330 (9)	0.0025 (8)	0.0224 (8)	−0.0046 (7)
C5A	0.0200 (8)	0.0314 (9)	0.0239 (8)	−0.0003 (6)	0.0060 (6)	−0.0002 (6)
O6A	0.0372 (7)	0.0231 (6)	0.0192 (5)	0.0041 (5)	−0.0018 (5)	0.0018 (4)
N11A	0.0637 (12)	0.0345 (9)	0.0242 (8)	0.0140 (8)	0.0005 (8)	0.0082 (7)
N12A	0.0614 (12)	0.0286 (8)	0.0307 (9)	0.0152 (8)	−0.0061 (8)	−0.0029 (6)
C6A	0.0281 (9)	0.0253 (8)	0.0248 (8)	0.0009 (7)	−0.0026 (7)	0.0024 (6)
Cr1B	0.03041 (16)	0.03174 (16)	0.02060 (14)	0.00408 (11)	0.00341 (11)	−0.00030 (10)
Cr2B	0.03046 (15)	0.02096 (13)	0.02202 (14)	0.00009 (10)	0.01038 (11)	−0.00170 (10)
O1B	0.0603 (10)	0.0450 (9)	0.0315 (7)	0.0022 (7)	0.0112 (7)	0.0076 (6)
O2B	0.0538 (11)	0.0844 (13)	0.0358 (9)	−0.0078 (10)	−0.0086 (7)	−0.0112 (9)
O3B	0.0664 (12)	0.0354 (8)	0.0655 (11)	0.0140 (8)	0.0136 (9)	0.0039 (8)
O4B	0.0544 (9)	0.0253 (7)	0.0493 (9)	0.0019 (6)	0.0139 (7)	0.0074 (6)
O5B	0.0439 (8)	0.0273 (6)	0.0364 (7)	−0.0072 (6)	0.0200 (6)	−0.0046 (5)
O6B	0.0658 (10)	0.0378 (8)	0.0321 (7)	−0.0006 (7)	0.0166 (7)	−0.0119 (6)
O7B	0.0365 (9)	0.0763 (12)	0.0306 (8)	0.0079 (7)	0.0076 (6)	−0.0056 (7)
Br1C	0.04246 (12)	0.02884 (10)	0.02779 (11)	0.00280 (7)	−0.00149 (8)	−0.00060 (6)
O1W	0.0493 (12)	0.0971 (16)	0.0789 (16)	−0.0032 (12)	0.0040 (11)	−0.0419 (14)

Geometric parameters (Å, º)

Cr1A—O6A	1.9534 (13)	N7A—H7A1	0.8700
Cr1A—O4A	1.9672 (12)	N7A—H7A2	0.8700
Cr1A—O3A	1.9674 (12)	N8A—C4A	1.316 (2)
Cr1A—O5A	1.9683 (12)	N8A—H8A1	0.8700
Cr1A—O1A	1.9685 (12)	N8A—H8A2	0.8700
Cr1A—O2A	1.9776 (12)	O5A—C5A	1.273 (2)
O1A—C1A	1.271 (2)	N9A—C5A	1.325 (3)
N1A—C1A	1.324 (2)	N9A—H9A1	0.8700
N1A—H1A1	0.8700	N9A—H9A2	0.8700
N1A—H1A2	0.8700	N10A—C5A	1.317 (2)
N2A—C1A	1.318 (2)	N10A—H10A	0.8700
N2A—H2A1	0.8700	N10A—H10B	0.8700
N2A—H2A2	0.8700	O6A—C6A	1.272 (2)
O2A—C2A	1.263 (2)	N11A—C6A	1.328 (2)
N3A—C2A	1.330 (2)	N11A—H11A	0.8700
N3A—H3A1	0.8700	N11A—H11B	0.8700
N3A—H3A2	0.8700	N12A—C6A	1.316 (2)
N4A—C2A	1.327 (2)	N12A—H12A	0.8700
N4A—H4A1	0.8700	N12A—H12B	0.8700
N4A—H4A2	0.8700	Cr1B—O3B	1.6014 (16)
O3A—C3A	1.2763 (19)	Cr1B—O2B	1.6036 (17)
N5A—C3A	1.325 (2)	Cr1B—O1B	1.6045 (15)
N5A—H5A1	0.8700	Cr1B—O7B	1.8011 (17)
N5A—H5A2	0.8700	Cr2B—O6B	1.6018 (14)
N6A—C3A	1.319 (2)	Cr2B—O4B	1.6071 (14)
N6A—H6A1	0.8700	Cr2B—O5B	1.6299 (14)
N6A—H6A2	0.8700	Cr2B—O7B	1.7643 (18)
O4A—C4A	1.2753 (19)	O1W—H1O1	0.847 (10)
N7A—C4A	1.324 (2)	O1W—H2O1	0.840 (10)
O6A—Cr1A—O4A	91.26 (5)	C4A—O4A—Cr1A	134.62 (11)
O6A—Cr1A—O3A	173.94 (5)	C4A—N7A—H7A1	120.0
O4A—Cr1A—O3A	92.95 (5)	C4A—N7A—H7A2	120.0
O6A—Cr1A—O5A	92.28 (5)	H7A1—N7A—H7A2	120.0
O4A—Cr1A—O5A	85.39 (5)	C4A—N8A—H8A1	120.0
O3A—Cr1A—O5A	92.40 (5)	C4A—N8A—H8A2	120.0
O6A—Cr1A—O1A	90.94 (5)	H8A1—N8A—H8A2	120.0
O4A—Cr1A—O1A	176.27 (5)	O4A—C4A—N8A	118.05 (15)
O3A—Cr1A—O1A	85.10 (5)	O4A—C4A—N7A	122.52 (15)
O5A—Cr1A—O1A	91.51 (5)	N8A—C4A—N7A	119.42 (16)
O6A—Cr1A—O2A	85.86 (5)	C5A—O5A—Cr1A	130.34 (11)
O4A—Cr1A—O2A	90.98 (5)	C5A—N9A—H9A1	120.0
O3A—Cr1A—O2A	89.71 (5)	C5A—N9A—H9A2	120.0
O5A—Cr1A—O2A	175.89 (5)	H9A1—N9A—H9A2	120.0
O1A—Cr1A—O2A	92.18 (5)	C5A—N10A—H10A	120.0
C1A—O1A—Cr1A	133.54 (11)	C5A—N10A—H10B	120.0
C1A—N1A—H1A1	120.0	H10A—N10A—H10B	120.0
C1A—N1A—H1A2	120.0	O5A—C5A—N10A	118.60 (17)
H1A1—N1A—H1A2	120.0	O5A—C5A—N9A	122.19 (16)
C1A—N2A—H2A1	120.0	N10A—C5A—N9A	119.21 (16)
C1A—N2A—H2A2	120.0	C6A—O6A—Cr1A	134.00 (11)
H2A1—N2A—H2A2	120.0	C6A—N11A—H11A	120.0
O1A—C1A—N2A	123.02 (16)	C6A—N11A—H11B	120.0
O1A—C1A—N1A	118.16 (16)	H11A—N11A—H11B	120.0
N2A—C1A—N1A	118.82 (16)	C6A—N12A—H12A	120.0
C2A—O2A—Cr1A	134.53 (11)	C6A—N12A—H12B	120.0
C2A—N3A—H3A1	120.0	H12A—N12A—H12B	120.0
C2A—N3A—H3A2	120.0	O6A—C6A—N12A	122.57 (16)
H3A1—N3A—H3A2	120.0	O6A—C6A—N11A	117.47 (16)
C2A—N4A—H4A1	120.0	N12A—C6A—N11A	119.95 (17)
C2A—N4A—H4A2	120.0	O3B—Cr1B—O2B	110.98 (10)
H4A1—N4A—H4A2	120.0	O3B—Cr1B—O1B	110.57 (9)
O2A—C2A—N4A	118.21 (16)	O2B—Cr1B—O1B	110.20 (10)
O2A—C2A—N3A	122.64 (16)	O3B—Cr1B—O7B	108.93 (8)
N4A—C2A—N3A	119.13 (16)	O2B—Cr1B—O7B	106.82 (9)
C3A—O3A—Cr1A	132.68 (11)	O1B—Cr1B—O7B	109.24 (9)
C3A—N5A—H5A1	120.0	O6B—Cr2B—O4B	110.63 (8)
C3A—N5A—H5A2	120.0	O6B—Cr2B—O5B	109.93 (8)
H5A1—N5A—H5A2	120.0	O4B—Cr2B—O5B	110.14 (8)
C3A—N6A—H6A1	120.0	O6B—Cr2B—O7B	110.82 (8)
C3A—N6A—H6A2	120.0	O4B—Cr2B—O7B	109.98 (8)
H6A1—N6A—H6A2	120.0	O5B—Cr2B—O7B	105.21 (8)
O3A—C3A—N6A	122.05 (15)	Cr2B—O7B—Cr1B	130.26 (10)
O3A—C3A—N5A	118.32 (16)	H1O1—O1W—H2O1	104 (2)
N6A—C3A—N5A	119.63 (15)
Cr1A—O1A—C1A—N2A	−12.6 (3)	Cr1A—O5A—C5A—N9A	−33.6 (2)
Cr1A—O1A—C1A—N1A	167.40 (14)	Cr1A—O6A—C6A—N12A	−23.3 (3)
Cr1A—O2A—C2A—N4A	175.80 (14)	Cr1A—O6A—C6A—N11A	157.35 (14)
Cr1A—O2A—C2A—N3A	−2.8 (3)	O6B—Cr2B—O7B—Cr1B	−39.64 (15)
Cr1A—O3A—C3A—N6A	−26.1 (2)	O4B—Cr2B—O7B—Cr1B	83.00 (13)
Cr1A—O3A—C3A—N5A	154.40 (13)	O5B—Cr2B—O7B—Cr1B	−158.42 (12)
Cr1A—O4A—C4A—N8A	150.59 (14)	O3B—Cr1B—O7B—Cr2B	78.99 (14)
Cr1A—O4A—C4A—N7A	−29.9 (3)	O2B—Cr1B—O7B—Cr2B	−161.07 (13)
Cr1A—O5A—C5A—N10A	146.75 (14)	O1B—Cr1B—O7B—Cr2B	−41.89 (15)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A1···O2B^i	0.87	2.42	3.051 (3)	129
N1A—H1A2···Br1C^ii	0.87	2.60	3.4031 (18)	155
N2A—H2A1···O6A	0.87	2.20	2.890 (2)	136
N2A—H2A1···O1W	0.87	2.58	3.230 (3)	132
N2A—H2A2···Br1C^ii	0.87	2.73	3.5121 (17)	150
N3A—H3A1···O3A	0.87	2.23	2.866 (2)	130
N3A—H3A2···O5B^iii	0.87	2.21	2.972 (2)	147
N4A—H4A1···Br1C	0.87	2.55	3.4070 (18)	171
N4A—H4A2···O5B^iii	0.87	2.11	2.900 (2)	151
N5A—H5A1···O6B^i	0.87	2.52	3.174 (2)	133
N5A—H5A2···O3B^iv	0.87	2.33	3.108 (2)	150
N6A—H6A1···O4A	0.87	2.17	2.914 (2)	143
N6A—H6A2···O1B^iv	0.87	2.15	2.920 (2)	147
N7A—H7A1···O2A	0.87	2.12	2.865 (2)	143
N7A—H7A2···O4B^v	0.87	2.24	3.092 (2)	168
N8A—H8A1···O7B	0.87	2.03	2.883 (2)	166
N8A—H8A2···O5B^v	0.87	2.04	2.875 (2)	162
N9A—H9A1···O1A	0.87	2.22	2.954 (2)	141
N9A—H9A2···O6B^iv	0.87	2.21	2.997 (2)	150
N10A—H10A···O1B	0.87	2.29	3.028 (2)	142
N10A—H10B···O4B^iv	0.87	2.39	3.184 (2)	151
N11A—H11A···O1W	0.87	2.04	2.892 (3)	167
N11A—H11B···Br1C^vi	0.87	2.57	3.4031 (18)	162
N12A—H12A···O5A	0.87	2.27	2.982 (2)	140
N12A—H12A···O2B	0.87	2.54	3.051 (2)	118
N12A—H12B···Br1C^vi	0.87	2.85	3.6242 (18)	149
O1W—H1O1···Br1C	0.85 (1)	2.51 (1)	3.332 (2)	163 (3)
O1W—H2O1···O5B^vii	0.84 (1)	2.57 (2)	3.315 (3)	149 (3)

Symmetry codes: (i) x, y−1, z; (ii) −x+1, −y, −z+1; (iii) −x+3/2, y−1, −z+3/2; (iv) −x+1, −y+1, −z+2; (v) −x+3/2, y, −z+3/2; (vi) −x+1, −y+1, −z+1; (vii) x−1/2, −y+1, z−1/2.